Consensus flow list

Identity

Type
Neutral molecule
CAS
17673-25-5
EC
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Phorbol

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

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string QGVLYPPODPLXMB-UBTYZVCOSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=C[C@H]2[C@@]3(O)[C@H](C)[C@@H](O)[C@]4(O)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
IUPAC name chemrof:IUPAC_name (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one
Molecular formula chemrof:molecular_formula C20H28O6
Molecular mass chemrof:molecular_mass 364.438
Monoisotopic mass chemrof:monoisotopic_mass 364.188589, 364.18859
SMILES string chemrof:smiles_string CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O

Known URLs

20

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:2341335 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=17673-25-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8116 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.162.035 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2021155 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL124518 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/XUZ76S9127 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.694F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09155 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09155 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003465 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0104330001 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0104330001 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28629 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/442070 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=001981 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/27007853 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2705359 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Phorbol enrich_references.pubchem_identifier_url

Elementary flows

12
Flow Context Source Unit CFs
3e4c8d45-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
4d9a8790-3ddd-11dd-9843-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-9842-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9844-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
4d9a8790-3ddd-11dd-9841-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 0
fe0acd60-3ddc-11dd-a050-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 0
4d9a8790-3ddd-11dd-9848-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 0
4d9a8790-3ddd-11dd-9840-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 0
4d9a8790-3ddd-11dd-9846-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9849-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 0
4d9a8790-3ddd-11dd-9845-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 0
4d9a8790-3ddd-11dd-9847-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-dc86f49fb3de041e",
  "prefLabel": [
    {
      "@value": "Phorbol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+)-Phorbol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-1,1a,1b,4,4a,7a,7b,8,9,9a-Decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5H-cyclopropa[3,4]benz[1,2-e]azulen-5-one",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-5H-cyclopropa[3,4]benzo[1,2-e]azulen-5-one",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4,9,12beta,13,20-pentahydroxy-1,6-tigliadien-3-on",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4,9,12beta,13,20-pentahydroxytiglia-1,6-dien-3-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4β-Phorbol",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1a,1b,4,4a,7a,7b,8,9,9a-decahydro-4a,7b,9,9a-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-, [1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα)]-",
      "@language": "en",
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      }
    },
    {
      "@value": "5H-Cyclopropa[3,4]benz[1,2-e]azulen-5-one, 1,1aα,1bβ,4,4a,7aα,7b,8,9,9a-decahydro-4aβ,7bα,9β,9aα-tetrahydroxy-3-(hydroxymethyl)-1,1,6,8α-tetramethyl-, (+)-",
      "@language": "en",
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  ],
  "properties": {
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C20H28O6/c1-9-5-13-18(24,15(9)22)7-11(8-21)6-12-14-17(3,4)20(14,26)16(23)10(2)19(12,13)25/h5-6,10,12-14,16,21,23-26H,7-8H2,1-4H3/t10-,12+,13-,14-,16-,18-,19-,20-/m1/s1"
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      "@value": [
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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