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
C27H44O2
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

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
Calcidiol
KEGG ID
C01561
HMDB ID
HMDB0003550
CHEBI ID
17933
LIPIDBANK ID
VVD0273
PubChem CID
5283731
SwissLipids ID
SLM:000000474
Cayman ID
9000683

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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Updated at
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