CHEBI:167979 - Ganolucidic acid B

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ChEBI Name Ganolucidic acid B
ChEBI ID CHEBI:167979
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H46O6
Net Charge 0
Average Mass 502.692
Monoisotopic Mass 502.32944
InChI InChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)/t16-,17?,20-,22+,23+,24+,28+,29-,30-/m1/s1
InChIKey YPYHGMCHNBTMDB-GOGDEKJESA-N
SMILES O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC(=O)CC(C)C(O)=O)C)[H])(CC(=O)C=3[C@@]4([C@](C([C@@H](O)CC4)(C)C)(CCC23)[H])C)C)C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Ganolucidic acid B (CHEBI:167979) is a triterpenoid (CHEBI:36615)
IUPAC Name
(6R)-6-[(3S,5R,10S,13R,14R,15S,17R)-3,15-dihydroxy-4,4,10,13,14-pentamethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Manual Xref Database
16737919 ChemSpider
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Registry Number Type Source
98683-75-1 CAS Registry Number ChemIDplus