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CHEBI:203726 - Elfvingic acid D

ChEBI IDCHEBI:203726
ChEBI NameElfvingic acid D
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42O9
Net Charge0
Average Mass546.657
Monoisotopic Mass546.28288
SMILESCC(CC(=O)CC(C)(O)C1=C[C@@H](O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]23O[C@H]3CC2C(C)(C)[C@@H](O)[C@H](O)C[C@]12C)C(=O)O
InChIInChI=1S/C30H42O9/c1-14(24(36)37)8-15(31)12-27(5,38)19-10-21(34)29(7)28(19,6)20(33)9-18-26(4)13-16(32)23(35)25(2,3)17(26)11-22-30(18,29)39-22/h9-10,14,16-17,21-23,32,34-35,38H,8,11-13H2,1-7H3,(H,36,37)/t14?,16-,17?,21-,22+,23+,26+,27?,28+,29-,30-/m1/s1
InChIKeyDRCONWGQHWLZJX-QDZNSAOJSA-N
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Elfvingic acid D (CHEBI:203726) is a bile acid (CHEBI:3098)
IUPAC Name 
6-hydroxy-2-methyl-4-oxo-6-[(1S,3S,7R,8R,10S,14R,17R,18S)-7,8,17-trihydroxy-6,6,10,14,18-pentamethyl-13-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]heptanoic acid
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