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CHEBI:181346 - (3S,4R,5R,10R,13R,14R,17R)-4-(Hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

ChEBI IDCHEBI:181346
ChEBI Name(3S,4R,5R,10R,13R,14R,17R)-4-(Hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H50O2
Net Charge0
Average Mass430.717
Monoisotopic Mass430.38108
SMILES[H][C@@]12CC=C3C(CC[C@@]4(C)[C@@]3([H])CC[C@]4([H])[C@H](C)CCCC(C)C)[C@@]1(C)CC[C@H](O)[C@@]2(C)CO
InChIInChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)22-11-12-23-21-10-13-25-28(5,24(21)14-16-27(22,23)4)17-15-26(31)29(25,6)18-30/h10,19-20,22-26,30-31H,7-9,11-18H2,1-6H3/t20-,22-,23+,24?,25-,26+,27-,28-,29+/m1/s1
InChIKeyDWEXIFLNCXYYAA-RKUWQQCGSA-N
ChEBI Ontology
Outgoing Relation(s)
(3S,4R,5R,10R,13R,14R,17R)-4-(Hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CHEBI:181346) is a cholestanoid (CHEBI:50401)
IUPAC Name 
(3S,4R,5R,10R,13R,14R,17R)-4-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
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C04814KEGG COMPOUND