Structure Database (LMSD)

Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601BY04
Formula
C77H139N3O32
Exact Mass
Calculate m/z
1617.934177
Sum Composition
Hex(3)-HexNAc-NeuGc-Cer 40:1;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]

String Representations

InChiKey (Click to copy)
YMYLQDSNVKNEDT-QYAAZMGHSA-N
InChi (Click to copy)
InChI=1S/C77H139N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-55(91)79-47(48(88)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)45-103-73-64(98)62(96)68(53(42-84)106-73)109-74-65(99)63(97)67(54(43-85)107-74)108-72-58(78-46(3)87)69(60(94)51(40-82)104-72)110-75-66(100)71(61(95)52(41-83)105-75)112-77(76(101)102)38-49(89)57(80-56(92)44-86)70(111-77)59(93)50(90)39-81/h34,36,47-54,57-75,81-86,88-90,93-100H,4-33,35,37-45H2,1-3H3,(H,78,87)(H,79,91)(H,80,92)(H,101,102)/b36-34+/t47-,48+,49-,50+,51+,52+,53+,54+,57+,58+,59+,60-,61-,62+,63+,64+,65+,66+,67-,68+,69+,70+,71-,72-,73+,74-,75-,77-/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@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262367

Calculated Physicochemical Properties

Heavy Atoms 112
Rings 5
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1579.94
Topological Polar Surface Area 571.16
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 32
logP 9.50
Molar Refractivity 416.00

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Created at
-
Updated at
26th Jul 2021