Structure Database (LMSD)

Common Name
3-epi-5,6-trans-25-Hydroxyvitamin D3
Systematic Name
(5E,7Z)-(3R)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Synonyms
LM ID
LMST03030005
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-BQDJEZORSA-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@@](C)([H])CCCC(O)(C)C)/C[C@H](O)C1

References

Other Databases

HMDB ID
PubChem CID

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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