Structure Database (LMSD)

Common Name
(24R)-1alpha,24,25,26-tetrahydroxyvitamin D2 / (24R)-1alpha,24,25,26-tetrahydroxyergocalciferol
Systematic Name
(5Z,7E,22E)-(1S,3R,24R,25)-9,10-seco-5,7,10(19),22-ergostatetraene-1,3,24,25,26-pentol
Synonyms
LM ID
LMST03010054
Status
Active
Exact Mass
Calculate m/z
460.318875
Formula


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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)
JIKNSRWYDSGVIZ-SEDDFBIYSA-N
InChi (Click to copy)
InChI=1S/C28H44O5/c1-18(12-14-27(4,32)28(5,33)17-29)23-10-11-24-20(7-6-13-26(23,24)3)8-9-21-15-22(30)16-25(31)19(21)2/h8-9,12,14,18,22-25,29-33H,2,6-7,10-11,13,15-17H2,1,3-5H3/b14-12+,20-8+,21-9-/t18-,22-,23-,24+,25+,26-,27-,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@@](C)(O)C(O)(C)CO)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1

References

Other Databases

LIPIDBANK ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 489.27
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 5.24
Molar Refractivity 133.90

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Created at
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Updated at
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