Structure Database (LMSD)

Common Name
Lc3Cer(d18:1/24:0)
Systematic Name
GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0504AA05
Formula
C62H116N2O18
Exact Mass
Calculate m/z
1176.822318
Sum Composition
Hex(2)-HexNAc-Cer 42:1;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 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)
UTPYCQTYGPLGHV-JMEBFVITSA-N
InChi (Click to copy)
InChI=1S/C62H116N2O18/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-50(70)64-45(46(69)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)43-77-61-56(75)55(74)58(49(42-67)80-61)81-62-57(76)59(53(72)48(41-66)79-62)82-60-51(63-44(3)68)54(73)52(71)47(40-65)78-60/h36,38,45-49,51-62,65-67,69,71-76H,4-35,37,39-43H2,1-3H3,(H,63,68)(H,64,70)/b38-36+/t45-,46+,47+,48+,49+,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](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260616

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 3
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1216.38
Topological Polar Surface Area 322.09
Hydrogen Bond Donors 12
Hydrogen Bond Acceptors 18
logP 12.31
Molar Refractivity 322.65

Admin

Created at
-
Updated at
26th Jul 2021