Consensus flow list

Abietic Acid

fo-4d4c533cd12ad598

Identity

Type
Neutral molecule
CAS
514-10-3
EC
208-178-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Abietic Acid

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

Alternative labels

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string RSWGJHLUYNHPMX-ONCXSQPRSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
IUPAC name chemrof:IUPAC_name (1R,4aR,4bR,10aR)-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid
Molecular formula chemrof:molecular_formula C20H30O2
Molecular mass chemrof:molecular_mass 302.458
Monoisotopic mass chemrof:monoisotopic_mass 302.22458
SMILES string chemrof:smiles_string CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1

Known URLs

22

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=514-10-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28987 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.436 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7022047 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=154789 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=25149 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL71893 enrich_references.pubchem_identifier_url
gmelin gmelin:114879 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V3DHX33184 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.135D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06087 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06087 enrich_references.pubchem_identifier_url
knapsack knapsack:C00000871 enrich_references.chebi_xrefs
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0104050001 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0104050001 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28507 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10569 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/25104764 enrich_references.chebi_xrefs
reaxys reaxys:2221451 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q321068 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q72506784 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Abietic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
110ae6c5-5fb4-4d6c-a107-b756dfa2314a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9fc687ac-e5db-462b-8f53-48fb91921cf4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4ada5209-f1cc-4d13-8158-916a2cc5e393 Environmental → Air → Indoor EF 3.1 kg 2
37e67871-120d-4993-b729-d9e28fd2a7d6 Environmental → Air → Long-term EF 3.1 kg 0
a38be6f4-0451-4ede-9582-9599742cda43 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7937ac02-c189-4495-b0eb-11b7bea9f028 Environmental → Air → Unknown EF 3.1 kg 2
a5c9231a-d8de-42b4-abba-d37b6e7fcea3 Environmental → Ground → Agricultural EF 3.1 kg 2
fc4859ab-633f-4e0a-b81c-3d695c1df513 Environmental → Ground → Non-agricultural EF 3.1 kg 2
944824a1-9fcf-4369-bb1b-34fba0b1adb5 Environmental → Ground → Unknown EF 3.1 kg 2
af18613c-2ad5-4fb6-98e4-bd6f14dfbb02 Environmental → Water → Long-term EF 3.1 kg 0
30091836-a2f8-4797-97c8-b3ce14c35f4e Environmental → Water → Ocean EF 3.1 kg 2
45e129c4-a0a4-45ed-92d3-7e530db7633e Environmental → Water → Surface water EF 3.1 kg 2
7bb47b71-c660-423e-b8a9-d3a802eccb7b 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 
{
  "flow_object_id": "fo-4d4c533cd12ad598",
  "prefLabel": [
    {
      "@value": "Abietic Acid",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(-)-Abietic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(1R,4aR,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,5,6,10,10a-decahydrophenanthrene-1-carboxylic acid",
      "@language": "en",
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      }
    },
    {
      "@value": "(1R,4aR,4bR,10aR)-1,2,3,4,4a,4b,5,6,10,10a-Decahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aR,4bR,10aR)-",
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    },
    {
      "@value": "1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1α,4aβ,4bα,10aα)]-",
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    },
    {
      "@value": "13-isopropylpodocarpa-7,13-dien-15-oic acid",
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    },
    {
      "@value": "7,13-abietadien-18-oic acid",
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    {
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    },
    {
      "@value": "Abieta-7,13-diene-18-oic acid",
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    },
    {
      "@value": "Abietic acid, (-)-",
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      }
    },
    {
      "@value": "l-Abietic acid",
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    },
    {
      "@value": "Odomit B 10",
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    },
    {
      "@value": "Podocarpa-7,13-dien-15-oic acid, 13-isopropyl-",
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          "https://commonchemistry.cas.org/detail?cas_rn=514-10-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "sylvic acid",
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    },
    {
      "@value": "ZAO",
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      }
    },
    {
      "@value": "ZAO (natural product)",
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  ],
  "properties": {
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        "C20H30O2"
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