Structure Database (LMSD)

Common Name
GM3(d18:1/18:0)
Systematic Name
NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601AJ02
Formula
C59H108N2O21
Exact Mass
Calculate m/z
1180.744463
Sum Composition
NeuAcHex2Cer 36:1;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)
UIKPUUZBQYTDRX-YRRBDHRDSA-N
InChi (Click to copy)
InChI=1S/C59H108N2O21/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-46(69)61-40(41(66)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)38-77-56-51(73)50(72)53(45(37-64)79-56)80-57-52(74)55(49(71)44(36-63)78-57)82-59(58(75)76)34-42(67)47(60-39(3)65)54(81-59)48(70)43(68)35-62/h30,32,40-45,47-57,62-64,66-68,70-74H,4-29,31,33-38H2,1-3H3,(H,60,65)(H,61,69)(H,75,76)/b32-30+/t40-,41+,42-,43+,44+,45+,47+,48+,49-,50+,51+,52+,53+,54+,55-,56+,57-,59-/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84675
PubChem CID
44262037
SwissLipids ID
SLM:000486653

Calculated Physicochemical Properties

Heavy Atoms 82
Rings 3
Aromatic Rings 0
Rotatable Bonds 45
Van der Waals Molecular Volume 1188.21
Topological Polar Surface Area 379.62
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 9.46
Molar Refractivity 312.66

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Created at
-
Updated at
26th Jul 2021