Structure Database (LMSD)

Common Name
25-hydroxyvitamin D3 / 25-hydroxycholecalciferol / calcidiol
Systematic Name
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Synonyms
LM ID
LMST03020246
Status
Active
Exact Mass
Calculate m/z
400.33413
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
JWUBBDSIWDLEOM-DTOXIADCSA-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)
C1C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([H])([C@@]3(C)CCC\2)[C@]([H])(C)CCCC(O)(C)C)/C[C@@H](O)C1

References

Other Databases

Wikipedia
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
VVD0273
PubChem CID
SwissLipids ID
Cayman ID

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

Admin

Created at
-
Updated at
-