Structure Database (LMSD)

Common Name
1alpha,25,28-trihydroxyvitamin D2 / 1alpha,25,28-trihydroxyergocalciferol
Systematic Name
(5Z,7E,22E)-(1S,3R)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,25,28-tetrol
Synonyms
LM ID
LMST03010053
Status
Active
Exact Mass
Calculate m/z
444.32396
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)
UHMSHZFVGABXAS-KIAAZJKISA-N
InChi (Click to copy)
InChI=1S/C28H44O4/c1-18(8-11-22(17-29)27(3,4)32)24-12-13-25-20(7-6-14-28(24,25)5)9-10-21-15-23(30)16-26(31)19(21)2/h8-11,18,22-26,29-32H,2,6-7,12-17H2,1,3-5H3/b11-8+,20-9+,21-10-/t18-,22-,23-,24-,25+,26+,28-/m1/s1
SMILES (Click to copy)
[C@@H]1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])/C=C/[C@H](CO)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 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 480.48
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.84
Molar Refractivity 131.93

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Created at
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Updated at
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