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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
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
ChEBI ID CHEBI:181346
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H50O2
Net Charge 0
Average Mass 430.717
Monoisotopic Mass 430.38108
InChI InChI=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
InChIKey DWEXIFLNCXYYAA-RKUWQQCGSA-N
SMILES O[C@@H]1[C@]([C@]2([C@@](C3C([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])=CC2)(CC1)C)[H])(CO)C
ChEBI Ontology
Outgoing (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
Manual Xref Database
C04814 KEGG COMPOUND
View more database links