Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-3-deoxyvitamin D3
Systematic Name
(5Z,7E)-(1S)-9,10-seco-5,7,10(19)-cholestatriene-1,25-diol
Synonyms
  • 1alpha,25-dihydroxy-3-deoxycholecalciferol
LM ID
LMST03020241
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
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)
Studies on vitamin D and its analogs. VIII. 3-Deoxy-1alpha, 25-dihydroxyvitamin D3, a potent new analog of 1alpha, 25-(OH) 2-D3.,
Biochem Biophys Res Commun, 1975
Pubmed ID: 167766

String Representations

InChiKey (Click to copy)
SMHOCVXBTUJVBK-FBXCIANDSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-19(9-7-17-26(3,4)29)23-15-16-24-22(11-8-18-27(23,24)5)14-13-21-10-6-12-25(28)20(21)2/h13-14,19,23-25,28-29H,2,6-12,15-18H2,1,3-5H3/b21-13-,22-14+/t19-,23-,24+,25+,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)CCCC(O)(C)C)/CCC1

Other Databases

LIPIDBANK ID
VVD0268
PubChem CID
5283726

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 448.24
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.31
Molar Refractivity 123.67

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Created at
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Updated at
29th Jan 2024