Consensus flow list

Pimaric Acid

fo-ba409082bc063af5

Identity

Type
Neutral molecule
CAS
127-27-5
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Pimaric 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 MHVJRKBZMUDEEV-APQLOABGSA-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/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15-,16+,18+,19+,20+/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C=C[C@@]1(C)C=C2CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1
IUPAC name chemrof:IUPAC_name (1R,4aR,4bS,7S,10aR)-7-Ethenyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a,7-trimethyl-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 C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1

Known URLs

15

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=127-27-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:39 enrich_references.chebi_id_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80858728 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2956 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1410398 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/88R98Z71NI enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.391K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C09159 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C09159 enrich_references.pubchem_identifier_url
knapsack knapsack:C00003468 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=68410 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/220338 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=212050 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q418035 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Pimaric_acid enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
abee74f0-41e3-47b2-8216-c94930fc267f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0437adf4-3dd5-42c6-bd03-64ffbc399185 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
250beb7b-d6df-4148-abd0-e2cfae8b2866 Environmental → Air → Indoor EF 3.1 kg 2
654c0303-4b02-459a-b72e-70c3d7715623 Environmental → Air → Long-term EF 3.1 kg 0
da6dbf72-d88d-43e5-a927-5d887e44bb67 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4fd0ae70-dcf3-436f-9ec5-b3f88720df6d Environmental → Air → Unknown EF 3.1 kg 2
894fa2d4-f08d-479b-87c8-a166a9ef59ac Environmental → Ground → Agricultural EF 3.1 kg 2
63e72a66-0fc0-45cf-aaed-bd2928b52f72 Environmental → Ground → Non-agricultural EF 3.1 kg 2
060e47d2-1e8f-48e8-aafd-f4bfbac2a3e9 Environmental → Ground → Unknown EF 3.1 kg 2
8315a016-9d7a-4cb6-92ed-a7c153e0ddb4 Environmental → Water → Long-term EF 3.1 kg 0
b3350daf-c9fe-4e35-9c01-9828f8644cf2 Environmental → Water → Ocean EF 3.1 kg 2
ea026acb-41bc-45ad-afc8-57b584814784 Environmental → Water → Surface water EF 3.1 kg 2
f23e9a3b-52c0-4274-845b-627d550d648a 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-ba409082bc063af5",
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      "@value": "Pimaric Acid",
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  "altLabel": [
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    {
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    },
    {
      "@value": "Δ8(14)-Pimaric acid",
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