Structure Database (LMSD)

HO OH OH O O OH H OH NH H O O
Common Name
GlcAbeta-Cer(d18:1/18:0)
Systematic Name
N-(octadecanoyl)-1-β-glucuronosyl-sphing-4-enine
Synonyms
  • N-(stearoyl)-1-beta-glucuronosyl-sphing-4-enine
LM ID
LMSP06030001
Formula
C42H79NO9
Exact Mass
Calculate m/z
741.575484
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Glucuronosphingolipids [SP0603]

String Representations

InChiKey (Click to copy)
SXHBKSLGLTVIHI-CYNUKGOJSA-N
InChi (Click to copy)
InChI=1S/C42H79NO9/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(45)43-34(33-51-42-39(48)37(46)38(47)40(52-42)41(49)50)35(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,37-40,42,44,46-48H,3-28,30,32-33H2,1-2H3,(H,43,45)(H,49,50)/b31-29+/t34-,35+,37-,38-,39+,40-,42+/m0/s1
SMILES (Click to copy)
O=C(CCCCCCCCCCCCCCCCC)N[C@@]([H])(CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(O)=O)O1)[C@@](O)([H])/C=C/CCCCCCCCCCCCC

References

Other Databases

PubChem CID
5771776

Calculated Physicochemical Properties

Heavy Atoms 52
Rings 1
Aromatic Rings 0
Rotatable Bonds 35
Van der Waals Molecular Volume 804.99
Topological Polar Surface Area 167.85
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 10
logP 10.55
Molar Refractivity 212.04

Admin

Created at
-
Updated at
4th Aug 2020