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CHEBI:181792 - Methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate

ChEBI IDCHEBI:181792
ChEBI NameMethyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H42O5
Net Charge0
Average Mass422.606
Monoisotopic Mass422.30322
SMILES[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@@]3(C)[C@@](O)(CC[C@]3([H])[C@H](C)CCC(=O)OC)[C@]1([H])[C@H](O)C2
InChIInChI=1S/C25H42O5/c1-15(5-6-21(28)30-4)18-9-12-25(29)22-19(8-11-24(18,25)3)23(2)10-7-17(26)13-16(23)14-20(22)27/h15-20,22,26-27,29H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,22+,23+,24-,25-/m1/s1
InChIKeyBBQNKFCDPDYHLC-SEYSDJQSSA-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)
Methyl (R)-4-((3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate (CHEBI:181792) is a bile acid (CHEBI:3098)
IUPAC Name 
methyl (4R)-4-[(3R,5S,7R,8S,9S,10S,13R,14R,17R)-3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
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