Structure Database (LMSD)

Systematic Name
NeuAcα2-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601AH03
Formula
C75H135N3O31
Exact Mass
Calculate m/z
1573.907962
Sum Composition
Hex(3)-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]

String Representations

InChiKey (Click to copy)
FKRCMQBNBPIFHF-FNJAFFRKSA-N
InChi (Click to copy)
InChI=1S/C75H135N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-54(89)78-46(47(86)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)43-100-71-62(95)60(93)65(52(41-82)103-71)105-72-63(96)61(94)66(53(42-83)104-72)106-73-64(97)69(59(92)51(40-81)102-73)107-70-56(77-45(4)85)68(58(91)50(39-80)101-70)109-75(74(98)99)37-48(87)55(76-44(3)84)67(108-75)57(90)49(88)38-79/h33,35,46-53,55-73,79-83,86-88,90-97H,5-32,34,36-43H2,1-4H3,(H,76,84)(H,77,85)(H,78,89)(H,98,99)/b35-33+/t46-,47+,48-,49+,50+,51+,52+,53+,55+,56+,57+,58-,59-,60+,61+,62+,63+,64+,65+,66-,67+,68+,69-,70-,71+,72-,73+,75-/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)C)[C@@H](O)C5)C(O)=O)[C@H]4NC(=O)C)[C@H]3O)[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
44262022

Calculated Physicochemical Properties

Heavy Atoms 109
Rings 5
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1536.55
Topological Polar Surface Area 550.93
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 9.47
Molar Refractivity 404.86

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Created at
-
Updated at
26th Jul 2021