Structure Database (LMSD)

Common Name
nLc4Cer(d18:1/20:0)
Systematic Name
Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0505AA03
Formula
C64H118N2O23
Exact Mass
Calculate m/z
1282.812543
Sum Composition
Hex(3)-HexNAc-Cer 38:1;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

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ⓘ 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.
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Reactions graph legend

String Representations

InChiKey (Click to copy)
RKGLDYPCMZQEND-OVMAIRPFSA-N
InChi (Click to copy)
InChI=1S/C64H118N2O23/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(73)66-42(43(72)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-82-62-56(80)54(78)59(47(39-70)86-62)88-64-57(81)60(51(75)45(37-68)84-64)89-61-49(65-41(3)71)52(76)58(46(38-69)85-61)87-63-55(79)53(77)50(74)44(36-67)83-63/h32,34,42-47,49-64,67-70,72,74-81H,4-31,33,35-40H2,1-3H3,(H,65,71)(H,66,73)/b34-32+/t42-,43+,44+,45+,46+,47+,49+,50-,51-,52+,53-,54+,55+,56+,57+,58+,59+,60-,61-,62+,63-,64-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
70699267

Calculated Physicochemical Properties

Heavy Atoms 89
Rings 4
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1282.57
Topological Polar Surface Area 403.31
Hydrogen Bond Donors 15
Hydrogen Bond Acceptors 23
logP 10.29
Molar Refractivity 339.87

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Created at
-
Updated at
26th Jul 2021