Structure Database (LMSD)

Common Name
1alpha,25-dihydroxy-24-oxo-22-oxavitamin D3 / 1alpha,25-dihydroxy-24-oxo-22-oxacholecalciferol
Systematic Name
(5Z,7E)-(1S,3R)-1,3,25-trihydroxy-22-oxa-9,10-seco-5,7,10(19)-cholestatrien-24-one
Synonyms
LM ID
LMST03020039
Status
Active
Exact Mass
Calculate m/z
432.287575
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)
MJJSZBKMWZFDAD-NQZCJAQVSA-N
InChi (Click to copy)
InChI=1S/C26H40O5/c1-16-19(13-20(27)14-23(16)28)9-8-18-7-6-12-26(5)21(10-11-22(18)26)17(2)31-15-24(29)25(3,4)30/h8-9,17,20-23,27-28,30H,1,6-7,10-15H2,2-5H3/b18-8+,19-9-/t17-,20+,21+,22-,23-,26+/m0/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])OCC(=O)C(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 454.67
Topological Polar Surface Area 86.99
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 5.30
Molar Refractivity 123.98

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Created at
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Updated at
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