Structure Database (LMSD)

Common Name
(20S)-1alpha,20,25-trihydroxy-24-norvitamin D3
Systematic Name
(5Z,7E)-(1S,3R,20S)-24-nor-9,10-seco-5,7,10(19)-cholestatriene-1,3,20,25-tetrol
Synonyms
  • (20S)-1alpha,20,25-trihydroxy-24-norcholecalciferol
LM ID
LMST03020064
Formula
C26H42O4
Exact Mass
Calculate m/z
418.30831
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)
Synthesis and Biological Activity of 20-Hydroxylated Vitamin D Analogues,
Vitamin D, 1994

String Representations

InChiKey (Click to copy)
LZTXMVHOUSVQPL-XLDAUDPLSA-N
InChi (Click to copy)
InChI=1S/C26H42O4/c1-17-19(15-20(27)16-22(17)28)9-8-18-7-6-12-25(4)21(18)10-11-23(25)26(5,30)14-13-24(2,3)29/h8-9,20-23,27-30H,1,6-7,10-16H2,2-5H3/b18-8+,19-9-/t20-,21+,22+,23+,25+,26+/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@](O)(C)CCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

Other Databases

CHEBI ID
173181
LIPIDBANK ID
VVD0068
PubChem CID
9547316

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 448.52
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.58
Molar Refractivity 122.93

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Created at
-
Updated at
31st May 2022