15alpha-Acetyl-dehydrosulphurenic acid (CHEBI:215438)

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CHEBI:215438 - 15alpha-Acetyl-dehydrosulphurenic acid

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ChEBI ID	CHEBI:215438
ChEBI Name	15alpha-Acetyl-dehydrosulphurenic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C34H50O7
Net Charge	0
Average Mass	570.767
Monoisotopic Mass	570.35565
SMILES	C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=CCC4[C@](C)(OC(C)=O)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChI	InChI=1S/C34H50O7/c1-19(2)20(3)10-11-23(30(38)39)26-18-29(40-21(4)35)33(8)25-12-13-27-31(6,24(25)14-17-32(26,33)7)16-15-28(37)34(27,9)41-22(5)36/h12,14,19,23,26-29,37H,3,10-11,13,15-18H2,1-2,4-9H3,(H,38,39)/t23-,26-,27?,28+,29+,31-,32-,33-,34+/m1/s1
InChIKey	VYLJAYZXXSJLRX-ZWKBOAIUSA-N

Species of Metabolite	Component	Source	Comments
Antrodia (ncbitaxon:40415)	-	DOI (10.1016/0031-9422(95)00767-9)

Roles Classification

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

ChEBI Ontology

Outgoing Relation(s)
	15alpha-Acetyl-dehydrosulphurenic acid (CHEBI:215438) is a bile acid (CHEBI:3098)

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

Manual Xrefs	Databases
78441530	ChemSpider