Structure Database (LMSD)

HO H OH S OH H
Common Name
VD 2716
Systematic Name
(7E,16Z)-(1S,3R)-23-thia-24,24b-clycobenzyl-19-nor-24a,24b-dihomo-9,10-seco-5,7,16-cholestatriene-1,3,25-triol
Synonyms
LM ID
LMST03020640
Formula
C30H42O3S
Exact Mass
Calculate m/z
482.285467
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)
GLUHCPQTSGFVHZ-PQALSDTISA-N
InChi (Click to copy)
InChI=1S/C30H42O3S/c1-20(19-34-26-9-5-8-23(17-26)29(2,3)33)27-12-13-28-22(7-6-14-30(27,28)4)11-10-21-15-24(31)18-25(32)16-21/h5,8-12,17,20,24-25,28,31-33H,6-7,13-16,18-19H2,1-4H3/b22-11+/t20-,24-,25-,28+,30-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)C([C@]([H])(C)CSC3C=CC=C(C(O)(C)C)C=3)=CC[C@@]2([H])/C(=C/C=C2\C[C@@H](O)C[C@H](O)C\2)/C1

References

Other Databases

CHEBI ID
169402
PubChem CID
24779635

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 1
Rotatable Bonds 6
Van der Waals Molecular Volume 496.26
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 7.39
Molar Refractivity 143.27

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Updated at
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