Structure Database (LMSD)

Systematic Name
Galβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0601DC02
Formula
C65H118N2O26
Exact Mass
Calculate m/z
1342.797288
Sum Composition
Hex(3)-NeuAc-Cer 36:1;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)
GNAZSHVKFQYDEM-UZZARUNZSA-N
InChi (Click to copy)
InChI=1S/C65H118N2O26/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-48(76)67-41(42(73)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)39-86-61-55(82)53(80)57(46(37-70)88-61)90-63-56(83)60(58(47(38-71)89-63)91-62-54(81)52(79)51(78)45(36-69)87-62)93-65(64(84)85)34-43(74)49(66-40(3)72)59(92-65)50(77)44(75)35-68/h30,32,41-47,49-63,68-71,73-75,77-83H,4-29,31,33-39H2,1-3H3,(H,66,72)(H,67,76)(H,84,85)/b32-30+/t41-,42+,43-,44+,45+,46+,47+,49+,50+,51-,52-,53+,54+,55+,56+,57+,58-,59+,60+,61+,62-,63-,65-/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]3O)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262573

Calculated Physicochemical Properties

Heavy Atoms 93
Rings 4
Aromatic Rings 0
Rotatable Bonds 48
Van der Waals Molecular Volume 1323.60
Topological Polar Surface Area 460.84
Hydrogen Bond Donors 17
Hydrogen Bond Acceptors 26
logP 9.00
Molar Refractivity 348.35

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Created at
-
Updated at
26th Jul 2021