methyl 25-hydroxy-3-epidehydrotumulosate (CHEBI:199520)

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CHEBI:199520 - methyl 25-hydroxy-3-epidehydrotumulosate

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ChEBI ID	CHEBI:199520
ChEBI Name	methyl 25-hydroxy-3-epidehydrotumulosate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C32H50O5
Net Charge	0
Average Mass	514.747
Monoisotopic Mass	514.36582
SMILES	C=C(CCC(C(=O)OC)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)(C)O
InChI	InChI=1S/C32H50O5/c1-19(29(4,5)36)10-11-20(27(35)37-9)26-23(33)18-32(8)22-12-13-24-28(2,3)25(34)15-16-30(24,6)21(22)14-17-31(26,32)7/h12,14,20,23-26,33-34,36H,1,10-11,13,15-18H2,2-9H3/t20?,23-,24+,25-,26+,30-,31-,32+/m1/s1
InChIKey	QYINWYSAHKZFTN-HSTXRIAUSA-N

Species of Metabolite	Component	Source	Comments
Wolfiporia cocos (ncbitaxon:81056)	-	DOI (10.1016/0031-9422(95)00110-s)

Roles Classification

Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base).

ChEBI Ontology

Outgoing Relation(s)
	methyl 25-hydroxy-3-epidehydrotumulosate (CHEBI:199520) is a bile acid (CHEBI:3098)

IUPAC Name
methyl 2-[(3R,5R,10S,13R,14R,16R,17R)-3,16-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methyl-5-methylideneheptanoate

Manual Xrefs	Databases
78442479	ChemSpider