CHEBI:168931 - (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomovitamin D3 / (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomocholecalciferol

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 (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomovitamin D3 / (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomocholecalciferol
ChEBI ID CHEBI:168931
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C32H50O4
Net Charge 0
Average Mass 498.748
Monoisotopic Mass 498.37091
InChI InChI=1S/C32H50O4/c1-6-32(36,7-2)19-10-8-9-13-29(34)23(4)27-16-17-28-24(12-11-18-31(27,28)5)14-15-25-20-26(33)21-30(35)22(25)3/h14-15,23,26-30,33-36H,3,6-8,10-12,16-21H2,1-2,4-5H3/b24-14+,25-15-/t23-,26+,27+,28-,29+,30-,31+/m0/s1
InChIKey XGHJDXIBHSICDD-BYMDFYQNSA-N
SMILES O[C@@H]([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#CCCCC(O)(CC)CC
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 (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomovitamin D3 / (22S)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b,24c-trihomocholecalciferol (CHEBI:168931) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-9-ethyl-3,9-dihydroxyundec-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual Xrefs Databases
7826562 ChemSpider
LMST03020519 LIPID MAPS
View more database links