Structure Database (LMSD)

Common Name
Vitamin D3 sulfoconjugate
Systematic Name
(5Z,7E)-(3S)-9,10-seco-5,7,10(19)-cholestatrien-3-sulfonic acid
Synonyms
LM ID
LMST03020652
Formula
C27H44O4S
Exact Mass
Calculate m/z
464.296032
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)
CAVKNZYPPDUUIT-YRZJJWOYSA-N
InChi (Click to copy)
InChI=1S/C27H44O4S/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30)/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1/C(=C/C=C2\CCC[C@]3(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]\23[H])/C(=C)CC[C@@H]1OS(=O)(O)=O

Other Databases

CHEBI ID
186899
PubChem CID
11754206

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 484.33
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 8.98
Molar Refractivity 132.02

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Created at
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Updated at
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