Structure Database (LMSD)

OH HO OH OH H H H
Common Name
(5E)-(25R)-1alpha,25,26-trihydroxyvitamin D3 / (5E)-(25R)-1alpha,25,26-trihydroxycholecalciferol
Systematic Name
(5E,7E)-(1S,3R,25R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25,26-tetrol
Synonyms
LM ID
LMST03020295
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
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)
LUMQIGNPUDCMLN-DZTSVEAESA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-18(7-5-13-26(3,31)17-28)23-11-12-24-20(8-6-14-27(23,24)4)9-10-21-15-22(29)16-25(30)19(21)2/h9-10,18,22-25,28-31H,2,5-8,11-17H2,1,3-4H3/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=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCC[C@](O)(C)CO)/C(=C)[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
VVD0322
PubChem CID
5283757

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 465.82
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.82
Molar Refractivity 127.48

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Created at
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Updated at
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