Structure Database (LMSD)

Common Name
1,25-dihydroxy-2-nor-1,2-secovitamin D3
Systematic Name
(5Z,7E)-A-nor-(1,2)-(9,10)-diseco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
  • 1,25-dihydroxy-2-nor-1,2-secocholecalciferol
LM ID
LMST03020075
Formula
C26H44O3
Exact Mass
Calculate m/z
404.329045
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)
Studies of vitamin D (calciferol) and its analogs. 34. Potential inhibitors of vitamin D metabolism: an oxa analog of vitamin D,
J Org Chem, 1988

String Representations

InChiKey (Click to copy)
PDCWVQZLMVLGLG-SDPFTLJPSA-N
InChi (Click to copy)
InChI=1S/C26H44O3/c1-19(8-6-15-25(3,4)29)23-12-13-24-22(9-7-16-26(23,24)5)11-10-21(14-17-27)20(2)18-28/h10-11,19,23-24,27-29H,2,6-9,12-18H2,1,3-5H3/b21-10-,22-11+/t19-,23-,24+,26-/m1/s1
SMILES (Click to copy)
C(O)C(=C)/C(=C\C=C1\[C@]2([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]2(C)CCC\1)/CCO

Other Databases

LIPIDBANK ID
VVD0079
PubChem CID
9547327

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 2
Aromatic Rings 0
Rotatable Bonds 10
Van der Waals Molecular Volume 452.09
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.42
Molar Refractivity 123.07

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Created at
-
Updated at
31st Mar 2022