Consensus flow list

[s-(z,e)]-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic Acid

fo-4333c0d8e1c83071

Identity

Type
NeutralMolecule
CAS
21293-29-8
EC
244-319-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for [s-(z,e)]-5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic 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

31

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string JLIDBLDQVAYHNE-KDSIFHRYSA-N, JLIDBLDQVAYHNE-YKALOCIXSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)O
IUPAC name chemrof:IUPAC_name (2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
Molecular formula chemrof:molecular_formula C15H20O4
Molecular mass chemrof:molecular_mass 264.321
Monoisotopic mass chemrof:monoisotopic_mass 264.136159, 264.13616
SMILES string chemrof:smiles_string CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O

Known URLs

29

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
beilstein beilstein:4190247 enrich_references.chebi_xrefs
bpdb bpdb:2486 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=21293-29-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2365 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.040.275 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0036766 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB16829 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=790860 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL288040 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/72S9A8J5GW enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0035140 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.144H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06082 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06082 enrich_references.pubchem_identifier_url
knapsack knapsack:C00000134 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0103050001 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=47188 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49973 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5280896 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/10915053 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12114582 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16169217 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17582774 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17741533 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19898420 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19956245 enrich_references.chebi_xrefs
reaxys reaxys:2130328 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q332211 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Abscisic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
28b20196-4920-45d4-ac19-8e3356245703 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
207a1c9f-e8dd-4802-b827-0f6fea0ca932 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
840f9def-0c0d-4f11-942e-48a6701bab0c Environmental → Air → Indoor EF 3.1 kg 2
4921f569-7f85-48b3-8dcf-f500544f6b0e Environmental → Air → Long-term EF 3.1 kg 0
97cb6f35-10e9-46bd-a59f-6d84af15fb84 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
57035698-fea6-4b7a-88dd-7d23d7e1d686 Environmental → Air → Unknown EF 3.1 kg 2
79e181d0-7f2f-4dae-a911-4fa10443bc6a Environmental → Ground → Agricultural EF 3.1 kg 2
138cfcc6-4794-4a1d-aa4f-542a35641ba5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
8076dad7-02e5-4845-bce3-4822786740e5 Environmental → Ground → Unknown EF 3.1 kg 2
b51ac904-e0fe-4dd9-8717-fb6a7f57bd24 Environmental → Water → Long-term EF 3.1 kg 0
6980a97a-2035-4611-8696-fba0acbcffb6 Environmental → Water → Ocean EF 3.1 kg 2
1b0746a7-bb74-4a59-a98b-6e482110aea4 Environmental → Water → Surface water EF 3.1 kg 2
395477c6-4ba6-48bf-ae9b-127fd9ac95d4 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
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    {
      "@value": "(+)-cis-Abscisic acid",
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    {
      "@value": "(+)-S-ABA",
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    },
    {
      "@value": "(2Z,4E)-5-[(1S)-1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-2,4-pentadienoic acid",
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    },
    {
      "@value": "(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(7E,9Z)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid",
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      "@lang": "en",
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    },
    {
      "@value": "(S)-(+)-ABA",
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    },
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      "@value": "(S)-(+)-abscisic acid",
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    },
    {
      "@value": "(S)-ABA",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(Z,E)-Abscisic acid",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (Z,E)-(S)-(+)-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, [S-(Z,E)]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2Z,4E)-",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-cis,4-trans-abscisic acid",
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      "@lang": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "ABA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    },
    {
      "@value": "ABK",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Abscisic acid",
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    },
    {
      "@value": "Abscisic acid, (+)-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "abscisin II",
      "@language": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "cis,trans-Abscisic acid",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "cis-Abscisic acid",
      "@language": "en",
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      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=21293-29-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "cis-trans-(+)-Abscisic acid",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dormin",
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    },
    {
      "@value": "Dormin (abscission factor)",
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      }
    },
    {
      "@value": "MeSH ID: D000040",
      "@language": "en",
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      }
    },
    {
      "@value": "ProTone",
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  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C15H20O4"
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