Structure Database (LMSD)

H OH H O OH HO
Common Name
1alpha,25-Dihydroxy-16-ene-19-nor-24-oxovitamin D3
Systematic Name
(5Z,7E,16Z)-(1R,3R)-19-nor-24-oxo-9,10-seco-5,7,16-cholestatrien-1,3,25-triol
Synonyms
LM ID
LMST03020609
Formula
C26H40O4
Exact Mass
Calculate m/z
416.29266
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
KEHHENHIHMFJAY-AVVHVZKBSA-N
InChi (Click to copy)
InChI=1S/C26H40O4/c1-17(7-12-24(29)25(2,3)30)22-10-11-23-19(6-5-13-26(22,23)4)9-8-18-14-20(27)16-21(28)15-18/h8-10,17,20-21,23,27-28,30H,5-7,11-16H2,1-4H3/b19-9+/t17-,20-,21-,23+,26-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C([C@]([H])(C)CCC(=O)C(O)(C)C)=CC[C@@]2([H])/C(=C/C=C2\C[C@@H](O)C[C@H](O)C\2)/C1

References

Other Databases

CHEBI ID
178726
PubChem CID
24779622

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 445.88
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.50
Molar Refractivity 121.42

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Created at
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Updated at
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