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CHEBI:227561 - Irpeksolactin B

ChEBI IDCHEBI:227561
ChEBI NameIrpeksolactin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H48O5
Net Charge0
Average Mass500.720
Monoisotopic Mass500.35017
SMILESC=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C
InChIInChI=1S/C31H48O5/c1-17(2)18(3)9-10-19(27(35)36)24-25(33)26(34)31(8)21-11-12-22-28(4,5)23(32)14-15-29(22,6)20(21)13-16-30(24,31)7/h11,13,17,19,22-26,32-34H,3,9-10,12,14-16H2,1-2,4-8H3,(H,35,36)/t19-,22+,23-,24+,25+,26+,29-,30-,31-/m1/s1
InChIKeyWTFURVULOVLFRN-QMQQGCAISA-N
Species of MetaboliteComponentSourceComments
Irpex lacteus (ncbitaxon:5319) - PubMed (30851507)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Irpeksolactin B (CHEBI:227561) is a bile acid (CHEBI:3098)
IUPAC Name 
(2R)-6-methyl-5-methylidene-2-[(3R,5R,10S,13R,14R,15R,16S,17R)-3,15,16-trihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoic acid