Structure Database (LMSD)

OH HO HO H H H
Common Name
1alpha,18-dihydroxyvitamin D3 / 1alpha,18-dihydroxycholecalciferol
Systematic Name
(5Z,7E)-(1S,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,3,18-triol
Synonyms
LM ID
LMST03020254
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
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)
VCIZCIQUIKJJNV-LZKAOUBJSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-18(2)7-5-8-19(3)24-12-13-25-21(9-6-14-27(24,25)17-28)10-11-22-15-23(29)16-26(30)20(22)4/h10-11,18-19,23-26,28-30H,4-9,12-17H2,1-3H3/b21-10+,22-11-/t19-,23-,24-,25+,26+,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(CO)CCC\2)[C@]([H])(C)CCCC(C)C)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
VVD0281
PubChem CID
5283733

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 457.03
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.42
Molar Refractivity 125.50

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Created at
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Updated at
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