CHEBI:199492 - Pinicolic acid E

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Pinicolic acid E
ChEBI ID CHEBI:199492
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H46O4
Net Charge 0
Average Mass 470.694
Monoisotopic Mass 470.33961
InChI InChI=1S/C30H46O4/c1-18(2)9-8-10-19(26(33)34)25-22(31)17-30(7)21-11-12-23-27(3,4)24(32)14-15-28(23,5)20(21)13-16-29(25,30)6/h9,19,22-23,25,31H,8,10-17H2,1-7H3,(H,33,34)/t19-,22-,23+,25+,28-,29-,30+/m1/s1
InChIKey PKWORMXMWBDULM-MVQHSHHOSA-N
SMILES O=C1C([C@H]2[C@](C3=C([C@]4([C@]([C@@H]([C@H](C(=O)O)CCC=C(C)C)[C@@H](C4)O)(C)CC3)C)CC2)(C)CC1)(C)C
Metabolite of Species Details
Gloeophyllum odoratum (NCBI:txid139427) See: DOI
ChEBI Ontology
Outgoing Pinicolic acid E (CHEBI:199492) is a triterpenoid (CHEBI:36615)
IUPAC Name
(2R)-2-[(5R,10S,13R,14R,16R,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid
Manual Xref Database
78442478 ChemSpider
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