Structure Database (LMSD)

Common Name
5beta-Cyprinolsulfate
Systematic Name
3α,7α,12α,26,27-pentahydroxy-5β-cholestane 26-sulfate
Synonyms
LM ID
LMST05020004
Formula
C27H48O8S
Exact Mass
Calculate m/z
532.306992
Sum Composition
ST 27:0;O5;S
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroid conjugates [ST05]
Sulfates [ST0502]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
KAOLEMQCYWHOJQ-SWNQZQHISA-N
InChi (Click to copy)
InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16-,17?,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
SMILES (Click to copy)
[C@@]12([H])[C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@]([H])(CC[C@@]21[H])[C@H](C)CCCC(CO)COS(O)(=O)=O

Other Databases

KEGG ID
C05468
HMDB ID
HMDB06888
CHEBI ID
2149
PubChem CID
23657882

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 4
Aromatic Rings 0
Rotatable Bonds 9
Van der Waals Molecular Volume 515.05
Topological Polar Surface Area 144.52
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 8
logP 5.86
Molar Refractivity 137.52

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Created at
-
Updated at
22nd Oct 2020