Structure Database (LMSD)

Common Name
GM3(d18:1/16:0)
Systematic Name
NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601AJ01
Formula
C57H104N2O21
Exact Mass
Calculate m/z
1152.713163
Sum Composition
NeuAcHex2Cer 34:1;O2
Status
Computationally Generated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Acidic glycosphingolipids [SP06]
Gangliosides [SP0601]

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)
NURCPIMQAUMKKZ-ORNMTBJMSA-N
InChi (Click to copy)
InChI=1S/C57H104N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(64)38(59-44(67)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-75-54-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33-60/h28,30,38-43,45-55,60-62,64-66,68-72H,4-27,29,31-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/b30-28+/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52+,53-,54+,55-,57-/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@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84674
PubChem CID
44262036
SwissLipids ID
SLM:000486649

Calculated Physicochemical Properties

Heavy Atoms 80
Rings 3
Aromatic Rings 0
Rotatable Bonds 43
Van der Waals Molecular Volume 1153.61
Topological Polar Surface Area 379.62
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 8.68
Molar Refractivity 303.43

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Created at
-
Updated at
26th Jul 2021