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CHEBI:227399 - Methyl applaniate A

ChEBI IDCHEBI:227399
ChEBI NameMethyl applaniate A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H44O9
Net Charge0
Average Mass560.684
Monoisotopic Mass560.29853
SMILESCOC(=O)[C@@H](C)CC(=O)C[C@](C)(O)C1=C[C@@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@@]2(O)C(=O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]12C
InChIInChI=1S/C31H44O9/c1-16(25(37)40-8)11-17(32)15-28(5,38)20-14-23(35)30(7)29(20,6)22(34)13-19-27(4)10-9-21(33)26(2,3)18(27)12-24(36)31(19,30)39/h13-14,16,18,21,23,33,35,38-39H,9-12,15H2,1-8H3/t16-,18-,21-,23+,27-,28-,29-,30+,31+/m0/s1
InChIKeyBFDKCDVOVGIDSB-CLNHIPMDSA-N
Species of MetaboliteComponentSourceComments
Ganoderma applanatum (ncbitaxon:29884) - PubMed (30390604)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Methyl applaniate A (CHEBI:227399) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (2S,6S)-6-hydroxy-2-methyl-4-oxo-6-[(3S,5R,8S,10S,13R,14S,15R)-3,8,15-trihydroxy-4,4,10,13,14-pentamethyl-7,12-dioxo-1,2,3,5,6,15-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoate