CHEBI:182991 - (5Z,7E)-(1S,3R)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol

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 (5Z,7E)-(1S,3R)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol
ChEBI ID CHEBI:182991
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H46F2O3
Net Charge 0
Average Mass 480.681
Monoisotopic Mass 480.34150
InChI InChI=1S/C29H46F2O3/c1-6-28(34,7-2)29(30,31)16-14-19(3)24-12-13-25-21(9-8-15-27(24,25)5)10-11-22-17-23(32)18-26(33)20(22)4/h10-11,19,23-26,32-34H,4,6-9,12-18H2,1-3,5H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,27-/m1/s1
InChIKey OUCLWOMRWNRDCS-WURITPQDSA-N
SMILES FC(F)(CC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])C)C(O)(CC)CC
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in Esophagus (BTO:0000959). See: MetaboLights Study
Roles Classification
Biological Role(s): fat-soluble vitamin (role)
Any vitamin that dissolves in fats and are stored in body tissues. Unlike the water-soluble vitamins, they are stored in the body for long periods of time and generally pose a greater risk for toxicity when consumed in excess.
(via vitamin D )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing (5Z,7E)-(1S,3R)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatrien-1,3,25-triol (CHEBI:182991) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyl-5,5-diluoro-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual Xrefs Databases
7826451 ChemSpider
LMST03020403 LIPID MAPS
View more database links