CHEBI:168232 - (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3 / (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol

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 (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3 / (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol
ChEBI ID CHEBI:168232
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H32O3
Net Charge 0
Average Mass 332.484
Monoisotopic Mass 332.23514
InChI InChI=1S/C21H32O3/c1-13-16(11-17(23)12-20(13)24)7-6-15-5-4-10-21(3)18(14(2)22)8-9-19(15)21/h6-7,14,17-20,22-24H,1,4-5,8-12H2,2-3H3/b15-6+,16-7-/t14-,17+,18+,19-,20-,21+/m0/s1
InChIKey CXIVGZGQIJYTJJ-ASKVEJKVSA-N
SMILES O[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
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue 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 (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorvitamin D3 / (20S)-1alpha,20-dihydroxy-22,23,24,25,26,27-hexanorcholecalciferol (CHEBI:168232) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-hydroxyethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual Xrefs Databases
7826206 ChemSpider
LMST03020006 LIPID MAPS
View more database links