Structure Database (LMSD)

OH HO OH OH H H H
Common Name
(23R)-1alpha,23,25-trihydroxyvitamin D3 / (23R)-1alpha,23,25-trihydroxycholecalciferol
Systematic Name
(5Z,7E)-(1S,3R,23R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25-tetrol
Synonyms
LM ID
LMST03020388
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)
NHRGJVVEKNHIIE-PTNHXQMASA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22-,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)C[C@@H](O)CC(O)(C)C)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
VVD0472
PubChem CID
5283795

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
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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