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CHEBI:200642 - Applanoxidic acid H

ChEBI IDCHEBI:200642
ChEBI NameApplanoxidic acid H
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42O8
Net Charge0
Average Mass530.658
Monoisotopic Mass530.28797
SMILESCC(CC(=O)CC(C)(O)C1=CC(=O)[C@]2(C)[C@]1(C)[C@@H](O)C=C1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@H]3O[C@@]132)C(=O)O
InChIInChI=1S/C30H42O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,20-21,23,32-33,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17-,20-,21-,23+,26-,27?,28-,29+,30-/m0/s1
InChIKeyQZIICLRJPWBMPH-KRVPUEPLSA-N
Species of MetaboliteComponentSourceComments
Ganoderma applanatum (ncbitaxon:29884) - DOI (10.1016/s0367-326x(03)00064-9)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Applanoxidic acid H (CHEBI:200642) is a bile acid (CHEBI:3098)
IUPAC Name 
6-[(1R,3R,5R,7S,10S,13S,14R,18R)-7,13-dihydroxy-6,6,10,14,18-pentamethyl-17-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid
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