CHEBI:198471 - Officinalic acid

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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 Officinalic acid
ChEBI ID CHEBI:198471
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H44O6
Net Charge 0
Average Mass 500.676
Monoisotopic Mass 500.31379
InChI InChI=1S/C30H44O6/c1-25(2)10-8-13-28(6)18(25)15-20(31)29-14-9-17-21(23(32)33)27(5)12-7-11-26(3,4)19(27)16-30(17,36-29)35-24(34)22(28)29/h17-19,21-22H,7-16H2,1-6H3,(H,32,33)/t17-,18-,19-,21+,22+,27-,28-,29+,30+/m0/s1
InChIKey ODGNNLIOBJLXBP-KCXSSTEISA-N
SMILES O=C1O[C@]23O[C@]4([C@H]1[C@@]5([C@H](C(CCC5)(C)C)CC4=O)C)CC[C@H]2[C@H](C(=O)O)[C@]6(CCCC([C@@H]6C3)(C)C)C
Metabolite of Species Details
Fomes (NCBI:txid40441) See: DOI
ChEBI Ontology
Outgoing Officinalic acid (CHEBI:198471) is a organic heterotricyclic compound (CHEBI:26979)
Officinalic acid (CHEBI:198471) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,3S,8S,9S,10S,13S,16S,21S,22R)-4,4,8,17,17,21-hexamethyl-14,23-dioxo-24,25-dioxahexacyclo[11.11.1.01,10.03,8.013,22.016,21]pentacosane-9-carboxylic acid
Manual Xref Database
8752719 ChemSpider
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