Structure Database (LMSD)

Common Name
GM3(d18:1/20:0)
Systematic Name
NeuAcα2-3Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AJ03
Formula
C61H112N2O21
Exact Mass
Calculate m/z
1208.775763
Sum Composition
NeuAcHex2Cer 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]
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)
SIJZEDYROBAHFV-KURPOCNNSA-N
InChi (Click to copy)
InChI=1S/C61H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-48(71)63-42(43(68)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)40-79-58-53(75)52(74)55(47(39-66)81-58)82-59-54(76)57(51(73)46(38-65)80-59)84-61(60(77)78)36-44(69)49(62-41(3)67)56(83-61)50(72)45(70)37-64/h32,34,42-47,49-59,64-66,68-70,72-76H,4-31,33,35-40H2,1-3H3,(H,62,67)(H,63,71)(H,77,78)/b34-32+/t42-,43+,44-,45+,46+,47+,49+,50+,51-,52+,53+,54+,55+,56+,57-,58+,59-,61-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

CHEBI ID
84676
PubChem CID
44262038
SwissLipids ID
SLM:000486645

Calculated Physicochemical Properties

Heavy Atoms 84
Rings 3
Aromatic Rings 0
Rotatable Bonds 47
Van der Waals Molecular Volume 1222.81
Topological Polar Surface Area 379.62
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 21
logP 10.24
Molar Refractivity 321.90

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Created at
-
Updated at
26th Jul 2021