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CHEBI:213075 - Elfvingic acid B

ChEBI IDCHEBI:213075
ChEBI NameElfvingic acid B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC30H40O8
Net Charge0
Average Mass528.642
Monoisotopic Mass528.27232
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(=O)CC[C@]12C)C(=O)O
InChIInChI=1S/C30H40O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,22-23,34,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15?,17?,22-,23+,26+,27?,28+,29-,30-/m1/s1
InChIKeyDYPIHYCSZZORMA-VAGJCMDPSA-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 B (CHEBI:213075) is a bile acid (CHEBI:3098)
IUPAC Name 
6-hydroxy-6-[(1S,3S,10S,14R,17R,18S)-17-hydroxy-6,6,10,14,18-pentamethyl-7,13-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-2-methyl-4-oxoheptanoic acid
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