Structure Database (LMSD)

HO OH O OH H H
Common Name
1,25-Dihydroxy-24-oxo-16-ene-vitamin D3
Systematic Name
(5Z,7E,16Z)-(1S,3R)-24-oxo-9,10-seco-5,7,10(19),16-cholestatetraen-1,3,25-triol
Synonyms
LM ID
LMST03020608
Formula
C27H40O4
Exact Mass
Calculate m/z
428.29266
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)
OBBXJSBOXKFENG-KTCSXPHBSA-N
InChi (Click to copy)
InChI=1S/C27H40O4/c1-17(8-13-25(30)26(3,4)31)22-11-12-23-19(7-6-14-27(22,23)5)9-10-20-15-21(28)16-24(29)18(20)2/h9-11,17,21,23-24,28-29,31H,2,6-8,12-16H2,1,3-5H3/b19-9+,20-10-/t17-,21-,23+,24+,27-/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)[C@@H](O)C[C@H](O)C\2)/C1

References

Other Databases

CHEBI ID
156186
PubChem CID
9954323

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 3
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 460.54
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.66
Molar Refractivity 125.94

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Created at
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Updated at
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