Structure Database (LMSD)

Common Name
(24S)-1alpha,24-dihydroxyvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,24S)-9,10-seco-5,7,10(19)-cholestatriene-1,3,24-triol
Synonyms
  • (24S)-1alpha,24-dihydroxycholecalciferol
LM ID
LMST03020257
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Induction of monocytic differentiation of HL-60 cells by 1,25-dihydroxyvitamin D analogs.,
J Biol Chem, 1987
Pubmed ID: 3477545

String Representations

InChiKey (Click to copy)
BJYLYJCXYAMOFT-SEZLTJOTSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(2)25(29)13-8-18(3)23-11-12-24-20(7-6-14-27(23,24)5)9-10-21-15-22(28)16-26(30)19(21)4/h9-10,17-18,22-26,28-30H,4,6-8,11-16H2,1-3,5H3/b20-9+,21-10-/t18-,22-,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CC[C@H](O)C(C)C)/C[C@@H](O)C1

Other Databases

KEGG ID
C12919
LIPIDBANK ID
VVD0284
PubChem CID
5283735

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 457.03
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.42
Molar Refractivity 125.50

Admin

Created at
-
Updated at
14th Oct 2024