Consensus flow list

Isopimaric Acid

fo-1bd56ab5a12b2a72

Identity

Type
Neutral molecule
CAS
5835-26-7
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Isopimaric Acid

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

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MXYATHGRPJZBNA-KRFUXDQASA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,7,15-16H,1,6,8-13H2,2-4H3,(H,21,22)/t15-,16+,18-,19+,20+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1
IUPAC name chemrof:IUPAC_name (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylic 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 C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CCCC23C)C1

Known URLs

17

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:2293612 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=5835-26-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:6039 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.163.144 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9022233 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL512164 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1E37K85HHK enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0036811 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J8.075F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09118 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09118 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003444 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0104080010 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28532 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/442048 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q4198762 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Isopimaric_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7fc1e2a2-04b2-45ac-aedd-1f1c01907f67 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b19b399a-afbc-432f-9534-43581935408d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
bee06cf7-4b5e-4a77-81d4-92e0dc086a27 Environmental → Air → Indoor EF 3.1 kg 2
7935c8ba-9596-45ef-b717-391c1c7f6dcc Environmental → Air → Long-term EF 3.1 kg 0
80a0790d-207e-46d9-bf1e-6d03df699dc2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
921f25b2-f3b6-42dc-a0be-a95d5c505474 Environmental → Air → Unknown EF 3.1 kg 2
128bdec2-873b-4f0c-930c-8fb37e6d7547 Environmental → Ground → Agricultural EF 3.1 kg 2
e87b1698-52a9-4904-a6dc-144290c882c3 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fc60105e-bfc8-4c6c-a471-f3900fe621fe Environmental → Ground → Unknown EF 3.1 kg 2
4940b316-e4c5-4cbe-b11a-5f22bf100565 Environmental → Water → Long-term EF 3.1 kg 0
3bee7a8e-3706-4fd0-a9e8-2ae87b426963 Environmental → Water → Ocean EF 3.1 kg 2
74154585-3776-4b5a-9b0d-11f212b5cef3 Environmental → Water → Surface water EF 3.1 kg 2
35d36d78-c8f8-4eb8-83a0-ec567c70a1a5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-1bd56ab5a12b2a72",
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  "altLabel": [
    {
      "@value": "(+)-Isopimaric acid",
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      "@value": "(13S)-pimara-7,15-dien-18-oic acid",
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    {
      "@value": "(1R,4aR,4bS,7S,10aR)-7-Ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-1-phenanthrenecarboxylic acid",
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      "@value": "1-Phenanthrenecarboxylic acid, 7-ethenyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a,7-trimethyl-, [1R-(1α,4aβ,4bα,7α,10aα)]-",
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    },
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      "@value": "4-Epi-isopimaric acid",
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    {
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    {
      "@value": "Δ7,15-Isopimaric acid",
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