Consensus flow list

(3s,3as,4s,4as,6s,8ar,8br,11s)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno[1,2-b]furan-4-carboxylic Acid

fo-f46a03bfbf5960e2

Identity

Type
NeutralMolecule
CAS
77-06-5
EC
201-001-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for (3s,3as,4s,4as,6s,8ar,8br,11s)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno[1,2-b]furan-4-carboxylic Acid

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
plant growth regulator CHEBI:26155 A chemical, natural or artificial, that can affect the rate of growth of a plant. ChEBI

Alternative labels

32

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IXORZMNAPKEEDV-OBDJNFEBSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
IUPAC name chemrof:IUPAC_name (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid
Molecular formula chemrof:molecular_formula C19H22O6
Molecular mass chemrof:molecular_mass 346.379
Monoisotopic mass chemrof:monoisotopic_mass 346.141638, 346.14164
SMILES string chemrof:smiles_string C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O

Known URLs

36

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
agr agr:IND44675921 enrich_references.chebi_xrefs
bpdb bpdb:371 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=77-06-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28833 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.911 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0020656 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB07814 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB07814 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=14190 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=19450 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1232952 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BU0A7MWB6L enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0003559 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.602I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01699 enrich_references.chebi_xrefs
knapsack knapsack:C00000003 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0104170002 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0104170002 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28561 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=GIBBERELLIN enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:GA3 enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/JXC42NLFHKMD enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1232952 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6466 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/18948165 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19815399 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21216576 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22044348 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22516192 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23076568 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23818834 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23857350 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24232845 enrich_references.chebi_xrefs
reaxys reaxys:54346 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q411138 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Gibberellic_acid enrich_references.chebi_xrefs

Elementary flows

14
Flow Context Source Unit CFs
69d54c13-a33a-4e3a-8d97-8dc1ee5c9ba5 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
0644793e-546e-429a-8c7f-3529f9b224c7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0d60e248-fe15-4a5b-919b-a6f865b3fbf4 Environmental → Air → Indoor EF 3.1 kg 4
cc3d35e9-f1d6-40ee-8d29-02f4258e8139 Environmental → Air → Long-term EF 3.1 kg 0
7fb7e6cd-b194-4f93-8458-ca299825c191 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
3269350c-554d-4696-b537-00484c89e0a4 Environmental → Air → Unknown EF 3.1 kg 4
c58b6614-0adf-48a4-8c0f-a50b355e402b Environmental → Ground → Agricultural EF 3.1 kg 4
fb69d74f-55d6-476f-bb95-df5360cb7c06 Environmental → Ground → Non-agricultural EF 3.1 kg 4
222fb1f96187a52b3f3e2176532592e09968431b Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
0b9e0da6-94d4-4b26-9c89-a0ee3eef9c8f Environmental → Ground → Unknown EF 3.1 kg 4
c6e67d33-2559-4693-8fc5-21a37ee7ed54 Environmental → Water → Long-term EF 3.1 kg 0
71bf2904-2034-4827-b4b6-fbe040bd8009 Environmental → Water → Ocean EF 3.1 kg 4
a0bea969-9d04-48c5-baf0-9ad3dd7aaa27 Environmental → Water → Surface water EF 3.1 kg 4
b15e6cb1-9c4d-4d42-ba76-67b74f6d50e7 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-f46a03bfbf5960e2",
  "prefLabel": [
    {
      "@value": "(3s,3as,4s,4as,6s,8ar,8br,11s)-6,11-dihydroxy-3-methyl-12-methylene-2-oxo-4a,6-ethano-3,8b-prop-1-enoperhydroindeno[1,2-b]furan-4-carboxylic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
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    },
    {
      "@value": "(+)-Gibberellin A3",
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    },
    {
      "@value": "(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1(5,8).0(1,10).0(2,8)]heptadec-13-ene-9-carboxylic acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "2beta,7alpha-dihydroxy-1beta-methyl-8-methylidene-13-oxo-4a,1alpha-epoxymethano-4aalpha,4bbeta-gibb-3-ene-10beta-carboxylic acid",
      "@language": "en",
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    },
    {
      "@value": "Arbostim",
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    },
    {
      "@value": "Berelex",
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    },
    {
      "@value": "Berelex L",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Clemencuaje",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "GA3",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Gibb-3-ene-1,10-dicarboxylic acid, 2,4a,7-trihydroxy-1-methyl-8-methylene-, 1,4a-lactone, (1α,2β,4aα,4bβ,10β)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "gibberellic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_28833"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "gibberellic acid GA3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_28833"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Gibberellin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_28833"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "gibberellin 3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_28833"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Gibberellin A3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_28833"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Gibberellin GA3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gibberellinsaeure",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_28833"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Giberllon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "GibGro",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gibrescol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gibreskol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Grocel GA3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Maxon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Maxon (plant growth regulator)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pro-Gibb",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pro-Gibb Plus",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "ProGib",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ralex",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Release LC",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:77-06-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=77-06-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "RyzUp",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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