Structure Database (LMSD)

Common Name
7-Dehydrocholesterol-3-sulfate ester
Systematic Name
cholesta-5,7-dien-3β-ol 3-sulfate
Synonyms
LM ID
LMST03010067
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 D2 and derivatives [ST0301]

String Representations

InChiKey (Click to copy)
NKPUIOFQRISSOL-DDPQNLDTSA-N
InChi (Click to copy)
InChI=1S/C27H44O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,18-19,21,23-25H,6-8,11-17H2,1-5H3,(H,28,29,30)/t19-,21+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C12=CC=C3C[C@@H](OS(O)(=O)=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@]([H])(C)CCCC(C)C)CC[C@@]21[H]

Other Databases

CHEBI ID
183157
PubChem CID
3080672

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 474.61
Topological Polar Surface Area 63.60
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 8.67
Molar Refractivity 129.86

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Updated at
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