Structure Database (LMSD)

S OH O O O OH OH H H HO OH OH H H
Common Name
5beta-scymnol sulfate
Systematic Name
(24R)-3α,7α,12α,24,26-pentahydroxy-5β-cholestan-27-yl hydrogen sulfate
Synonyms
  • 5beta-Scymnol sulfate
LM ID
LMST05020017
Formula
C27H48O9S
Exact Mass
Calculate m/z
548.301907
Sum Composition
ST 27:0;O6;S
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]

String Representations

InChiKey (Click to copy)
JKUSPYUETNXNRO-JWBDLDPOSA-N
InChi (Click to copy)
InChI=1S/C27H48O9S/c1-15(4-7-22(30)16(13-28)14-36-37(33,34)35)19-5-6-20-25-21(12-24(32)27(19,20)3)26(2)9-8-18(29)10-17(26)11-23(25)31/h15-25,28-32H,4-14H2,1-3H3,(H,33,34,35)/t15-,16?,17+,18-,19-,20+,21?,22-,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])C2C[C@H](O)[C@]2(C)[C@@]([H])([C@H](C)CC[C@@H](O)C(COS(O)(=O)=O)CO)CC[C@@]32[H])C[C@H](O)C1

References

Other Databases

KEGG ID
C16261
CHEBI ID
50107
PubChem CID
24820757

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 523.84
Topological Polar Surface Area 164.75
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 9
logP 5.12
Molar Refractivity 139.42

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Created at
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Updated at
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