CHEBI:168397 - Ganolucidic acid A

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ChEBI Name Ganolucidic acid A
ChEBI ID CHEBI:168397
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H44O6
Net Charge 0
Average Mass 500.676
Monoisotopic Mass 500.31379
InChI InChI=1S/C30H44O6/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/h16-17,20,22,24,34H,8-15H2,1-7H3,(H,35,36)/t16-,17-,20-,22+,24+,28+,29-,30-/m1/s1
InChIKey XRXBNTYHQXKSAO-WRRQQOFWSA-N
SMILES O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CC(=O)C[C@@H](C)C(O)=O)C)[H])(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])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
Ganoderma lucidum (NCBI:txid5315) See: DOI
ChEBI Ontology
Outgoing Ganolucidic acid A (CHEBI:168397) is a triterpenoid (CHEBI:36615)
IUPAC Names
(2R,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
(6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3,11-dioxo-2,5,6,7,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Manual Xrefs Databases
16737918 ChemSpider
417367 ChemSpider
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Registry Number Type Source
98665-21-5 CAS Registry Number ChemIDplus