Structure Database (LMSD)

Systematic Name
Galβ1-3(NeuAcα2-6)GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601DZ04
Formula
C77H139N3O31
Exact Mass
Calculate m/z
1601.939262
Sum Composition
Hex(3)-HexNAc-NeuAc-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)
XHJSXMKEBPYTDT-NSYKSOSBSA-N
InChi (Click to copy)
InChI=1S/C77H139N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-56(90)80-48(49(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-102-73-66(98)64(96)68(54(43-84)106-73)108-75-67(99)71(61(93)53(42-83)105-75)110-72-58(79-47(4)86)69(109-74-65(97)63(95)60(92)52(41-82)104-74)62(94)55(107-72)45-103-77(76(100)101)39-50(88)57(78-46(3)85)70(111-77)59(91)51(89)40-81/h35,37,48-55,57-75,81-84,87-89,91-99H,5-34,36,38-45H2,1-4H3,(H,78,85)(H,79,86)(H,80,90)(H,100,101)/b37-35+/t48-,49+,50-,51+,52+,53+,54+,55+,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](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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262743

Calculated Physicochemical Properties

Heavy Atoms 111
Rings 5
Aromatic Rings 0
Rotatable Bonds 56
Van der Waals Molecular Volume 1571.15
Topological Polar Surface Area 550.93
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 10.25
Molar Refractivity 414.10

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Created at
-
Updated at
26th Jul 2021