Structure Database (LMSD)

HO H OH H H
Common Name
5,6-trans-25-Hydroxyvitamin D3
Systematic Name
(5E,7Z)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Synonyms
LM ID
LMST03020655
Formula
C27H44O2
Exact Mass
Calculate m/z
400.33413
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)
JWUBBDSIWDLEOM-DCHLRESJSA-N
InChi (Click to copy)
InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11-,22-12+/t20-,23+,24-,25+,27-/m1/s1
SMILES (Click to copy)
C(/C=C1/C(=C)CC[C@H](O)C/1)=C1\CCC[C@]2(C)[C@@]([H])([C@@]([H])(CCCC(O)(C)C)C)CC[C@@]\12[H]

References

Other Databases

HMDB ID
HMDB06721
PubChem CID
24779641

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 448.24
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.31
Molar Refractivity 123.67

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Created at
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Updated at
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