Structure Database (LMSD)

H OH OH H H HO
Common Name
2-Nor-1,3-seco-1alpha,25-dihydroxyvitamin D3
Systematic Name
(5ZE,7E)-2-nor-1,3-seco-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020679
Formula
C26H44O3
Exact Mass
Calculate m/z
404.329045
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
PDCWVQZLMVLGLG-YQRSRUBMSA-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(=C)(/C(=C/C=C1\CCC[C@]2(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)C)CC[C@@]\12[H])/CCO)CO

References

Other Databases

PubChem CID
24779650

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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Updated at
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