Structure Database (LMSD)

Common Name
nLc4Cer(d18:1/18:0)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0505AA02
Formula
C62H114N2O23
Exact Mass
Calculate m/z
1254.781243
Sum Composition
Hex(3)-HexNAc-Cer 36:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]

Reactions

Filter by species:
ⓘ Reactions are shown if the E.C. number of the enzyme catalysing it is annotated in the UniProt database for a species belonging to the selected taxonomic class.
Click on an edge to display the reaction(s).
Reactions graph legend

String Representations

InChiKey (Click to copy)
VZXAJXPKKRUFPM-AYNXGSOGSA-N
InChi (Click to copy)
InChI=1S/C62H114N2O23/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(71)64-40(41(70)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-80-60-54(78)52(76)57(45(37-68)84-60)86-62-55(79)58(49(73)43(35-66)82-62)87-59-47(63-39(3)69)50(74)56(44(36-67)83-59)85-61-53(77)51(75)48(72)42(34-65)81-61/h30,32,40-45,47-62,65-68,70,72-79H,4-29,31,33-38H2,1-3H3,(H,63,69)(H,64,71)/b32-30+/t40-,41+,42+,43+,44+,45+,47+,48-,49-,50+,51-,52+,53+,54+,55+,56+,57+,58-,59-,60+,61-,62-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
70699266

Calculated Physicochemical Properties

Heavy Atoms 87
Rings 4
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1247.97
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 9.51
Molar Refractivity 330.63

Admin

Created at
-
Updated at
26th Jul 2021