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CHEBI:204297 - Elfvingic acid E

ChEBI IDCHEBI:204297
ChEBI NameElfvingic acid E
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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]3CC2[C@](C)(CO)[C@@H](O)CC[C@]12C)C(=O)O
InChIInChI=1S/C30H42O9/c1-15(24(36)37)9-16(32)13-27(4,38)19-11-22(35)29(6)28(19,5)21(34)10-18-25(2)8-7-20(33)26(3,14-31)17(25)12-23-30(18,29)39-23/h10-11,15,17,20,22-23,31,33,35,38H,7-9,12-14H2,1-6H3,(H,36,37)/t15?,17?,20-,22+,23-,25-,26-,27?,28-,29+,30+/m0/s1
InChIKeyKCQYWDVUFDEZQI-NHAQPNLUSA-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 E (CHEBI:204297) is a bile acid (CHEBI:3098)
IUPAC Name 
6-[(1S,3S,6R,7S,10S,14R,17R,18S)-7,17-dihydroxy-6-(hydroxymethyl)-6,10,14,18-tetramethyl-13-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-6-hydroxy-2-methyl-4-oxoheptanoic acid
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