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CHEBI:182694 - (3R,6R)-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-Diacetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptane-1,3-diyl diacetate

ChEBI IDCHEBI:182694
ChEBI Name(3R,6R)-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-Diacetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptane-1,3-diyl diacetate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H54O9
Net Charge0
Average Mass606.797
Monoisotopic Mass606.37678
SMILES[H][C@@]12CC(OC(C)=O)CCC1(C)[C@@]1([H])C[C@H](O)C3(C)[C@@H](C(C)CCC(CCOC(C)=O)OC(C)=O)CC[C@@]3([H])[C@]1([H])C(OC(C)=O)C2
InChIInChI=1S/C34H54O9/c1-19(8-9-25(41-21(3)36)13-15-40-20(2)35)27-10-11-28-32-29(18-31(39)34(27,28)7)33(6)14-12-26(42-22(4)37)16-24(33)17-30(32)43-23(5)38/h19,24-32,39H,8-18H2,1-7H3/t19?,24-,25?,26?,27+,28-,29-,30?,31-,32-,33?,34?/m0/s1
InChIKeyMRBBYYYXCVLILT-JYGGJNOPSA-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)
(3R,6R)-6-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7-Diacetoxy-12-hydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptane-1,3-diyl diacetate (CHEBI:182694) is a bile acid (CHEBI:3098)
IUPAC Name 
[3-acetyloxy-6-[(5S,8R,9S,12S,14S,17R)-3,7-diacetyloxy-12-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] acetate