Structure Database (LMSD)

OH H H H HO
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
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 D4 and derivatives [ST0303]

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
HMDB06721
CHEBI ID
166757
PubChem CID
44263352

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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