CHEBI:215438 - 15alpha-Acetyl-dehydrosulphurenic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 15alpha-Acetyl-dehydrosulphurenic acid
ChEBI ID CHEBI:215438
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H50O7
Net Charge 0
Average Mass 570.767
Monoisotopic Mass 570.35565
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
SMILES O=C(O)[C@@H]([C@@H]1[C@@]2([C@@](C=3C([C@@]4(C([C@](OC(=O)C)([C@@H](O)CC4)C)CC3)C)=CC2)(C)[C@H](C1)OC(=O)C)C)CCC(=C)C(C)C
Metabolite of Species Details
Antrodia (NCBI:txid40415) See: DOI
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
78441530 ChemSpider
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