Structure Database (LMSD)

Systematic Name
NeuAcα2-6GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601EK03
Formula
C69H125N3O26
Exact Mass
Calculate m/z
1411.855137
Sum Composition
Hex(2)-HexNAc-NeuAc-Cer 38:1;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)
GRJWRBBHCNGTGO-HKDBFUIWSA-N
InChi (Click to copy)
InChI=1S/C69H125N3O26/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(81)72-45(46(78)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)41-91-66-60(87)58(85)63(49(39-74)93-66)97-67-61(88)59(86)62(50(40-75)94-67)96-65-54(71-44(4)77)57(84)56(83)51(95-65)42-92-69(68(89)90)37-47(79)53(70-43(3)76)64(98-69)55(82)48(80)38-73/h33,35,45-51,53-67,73-75,78-80,82-88H,5-32,34,36-42H2,1-4H3,(H,70,76)(H,71,77)(H,72,81)(H,89,90)/b35-33+/t45-,46+,47-,48+,49+,50+,51+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62-,63+,64+,65-,66+,67-,69+/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]3O[C@H](CO[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262830

Calculated Physicochemical Properties

Heavy Atoms 98
Rings 4
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1401.16
Topological Polar Surface Area 469.71
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 9.92
Molar Refractivity 369.18

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Created at
-
Updated at
26th Jul 2021