Structure Database (LMSD)

Common Name
5beta-Cyprinolsulfate
Systematic Name
3α,7α,12α,26,27-pentahydroxy-5β-cholestane 26-sulfate
Synonyms
LM ID
LMST05020004
Status
Active
Exact Mass
Calculate m/z
532.306992
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

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