CHEBI:168280 - (25R)-12alpha-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione

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 (25R)-12alpha-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione
ChEBI ID CHEBI:168280
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H44O4
Net Charge 0
Average Mass 456.667
Monoisotopic Mass 456.32396
InChI InChI=1S/C29H44O4/c1-15(19-10-17(19)3)6-7-16(2)27-25(32)13-22-20-12-24(31)23-11-18(30)8-9-28(23,4)21(20)14-26(33)29(22,27)5/h11,15-17,19-22,25-27,32-33H,6-10,12-14H2,1-5H3/t15-,16-,17-,19+,20-,21+,22+,25-,26+,27+,28-,29-/m1/s1
InChIKey CCQDDFQSXHNPBD-DZNVSCBGSA-N
SMILES O[C@@H]1[C@]2([C@]([C@]3([C@](C1)([C@@]4(C(C(=O)C3)=CC(=O)CC4)C)[H])[H])(C[C@@H](O)[C@@]2([C@@H](CC[C@H]([C@]5([C@@H](C5)C)[H])C)C)[H])[H])C
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing (25R)-12alpha-hydroxy-24R,26R-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione (CHEBI:168280) is a cholestanoid (CHEBI:50401)
IUPAC Name
(8R,9S,10R,12S,13S,14S,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Manual Xref Database
LMST01100012 LIPID MAPS
View more database links