Structure Database (LMSD)

Common Name
1alpha,25-Dihydroxy-previtamin D3
Systematic Name
(4E,6Z,8Z)-(1S,3R)-4-methyl-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020660
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
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)
DOIZGAFWGREMOD-BJGFKTPISA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h9-11,18,22-25,28-30H,6-8,12-17H2,1-5H3/b11-10-/t18-,22+,23-,24+,25-,27-/m1/s1
SMILES (Click to copy)
C(=C/C1=C(C)[C@H](O)C[C@@H](O)C1)/C1=CCC[C@]2(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)C)CC[C@@]12[H]

Other Databases

CHEBI ID
193205
PubChem CID
6438507

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 457.03
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.56
Molar Refractivity 125.57

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Created at
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Updated at
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