CHEBI:178539 - 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorcholecalciferol

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 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorcholecalciferol
ChEBI ID CHEBI:178539
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H46O4
Net Charge 0
Average Mass 446.672
Monoisotopic Mass 446.33961
InChI InChI=1S/C28H46O4/c1-19(2)24-11-12-25-21(9-10-22-16-23(29)17-26(30)20(22)3)8-6-14-28(24,25)18-32-15-7-13-27(4,5)31/h9-10,19,23-26,29-31H,3,6-8,11-18H2,1-2,4-5H3/b21-9+,22-10-/t23-,24-,25+,26+,28+/m1/s1
InChIKey HGAXPRRONVFXKS-NBCLANQFSA-N
SMILES O(C[C@@]12[C@H](CC[C@]1(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C(C)C)CCCC(O)(C)C
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 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorvitamin D3 / 1alpha-hydroxy-18-(4-hydroxy-4-methylpentyloxy)-23,24,25,26,27-pentanorcholecalciferol (CHEBI:178539) is a vitamin D (CHEBI:27300)
IUPAC Name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aS)-7a-[(4-hydroxy-4-methylpentoxy)methyl]-1-propan-2-yl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Manual Xrefs Databases
7826620 ChemSpider
LMST03020586 LIPID MAPS
View more database links