Structure Database (LMSD)

Common Name
1alpha,2,25-trihydroxyvitamin D3 / 1alpha,2,25-trihydroxycholecalciferol
Systematic Name
(5Z,7E)-(1,2,3R)-9,10-seco-5,7,10(19)-cholestatriene-1,2,3,25-tetrol
Synonyms
LM ID
LMST03020286
Formula
C27H44O4
Exact Mass
Calculate m/z
432.32396
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Secosteroids [ST03]
Vitamin D3 and derivatives [ST0302]

String Representations

InChiKey (Click to copy)
JGIYYEHLYUOKSD-YEVQUPORSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-17(8-6-14-26(3,4)31)21-12-13-22-19(9-7-15-27(21,22)5)10-11-20-16-23(28)25(30)24(29)18(20)2/h10-11,17,21-25,28-31H,2,6-9,12-16H2,1,3-5H3/b19-10+,20-11-/t17-,21-,22+,23-,24?,25?,27-/m1/s1
SMILES (Click to copy)
C1(O)C(=C)/C(=C\C=C2\[C@]3([H])CC[C@@]([C@@](C)([H])CCCC(O)(C)C)([H])[C@@]3(C)CCC\2)/C[C@@H](O)C1O

Other Databases

LIPIDBANK ID
VVD0313
PubChem CID
9547449

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 465.82
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.82
Molar Refractivity 127.48

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Created at
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Updated at
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