Structure Database (LMSD)

Common Name
Lc3Cer(d18:1/26:0)
Systematic Name
GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0504AA06
Formula
C64H120N2O18
Exact Mass
Calculate m/z
1204.853618
Sum Composition
Hex(2)-HexNAc-Cer 44:1;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]
Galbeta1-3GlcNAcbeta1-3Galbeta1-4Glc- (Lacto series) [SP0504]

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
JJBUMTSXUGXUAL-JOZDLZEQSA-N
InChi (Click to copy)
InChI=1S/C64H120N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-52(72)66-47(48(71)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)45-79-63-58(77)57(76)60(51(44-69)82-63)83-64-59(78)61(55(74)50(43-68)81-64)84-62-53(65-46(3)70)56(75)54(73)49(42-67)80-62/h38,40,47-51,53-64,67-69,71,73-78H,4-37,39,41-45H2,1-3H3,(H,65,70)(H,66,72)/b40-38+/t47-,48+,49+,50+,51+,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](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260617

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 3
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1250.98
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 13.09
Molar Refractivity 331.89

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Created at
-
Updated at
26th Jul 2021