Structure Database (LMSD)

OH O O OH O O OH OH HO O NH 2 S
Common Name
psychosine sulfate
Systematic Name
(2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl β-D-galactopyranoside 6-(hydrogen sulfate)
Synonyms
  • (2S,3R,4E)-2-amino-3-hydroxyoctadec-4-en-1-yl 6-O-sulfo-beta-D-galactopyranoside
  • Psychosine sulfate
  • psychosine sulfate
LM ID
LMSP08000002
Formula
C24H47NO10S
Exact Mass
Calculate m/z
541.292071
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Amphoteric glycosphingolipids [SP08]

String Representations

InChiKey (Click to copy)
UIEYIJKBVSNMMH-PIIMIWFASA-N
InChi (Click to copy)
InChI=1S/C24H47NO10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)18(25)16-33-24-23(29)22(28)21(27)20(35-24)17-34-36(30,31)32/h14-15,18-24,26-29H,2-13,16-17,25H2,1H3,(H,30,31,32)/b15-14+/t18-,19+,20+,21-,22-,23+,24+/m0/s1
SMILES (Click to copy)
[C@H]1(OC[C@H](N)[C@H](O)/C=C/CCCCCCCCCCCCC)[C@H](O)[C@H]([C@@H](O)[C@@H](COS(=O)(=O)O)O1)O

References

Other Databases

KEGG ID
C02744
CHEBI ID
17507
PubChem CID
5280538

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 1
Aromatic Rings 0
Rotatable Bonds 20
Van der Waals Molecular Volume 526.17
Topological Polar Surface Area 191.07
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 5.40
Molar Refractivity 138.81

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Created at
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Updated at
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