Structure Database (LMSD)

Systematic Name
NeuAcα2-6Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601ED01
Formula
C71H127N3O31
Exact Mass
Calculate m/z
1517.845362
Sum Composition
Hex(3)-HexNAc-NeuAc-Cer 34:1;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)
MHISKBSYUVRFTN-PQLURVRMSA-N
InChi (Click to copy)
InChI=1S/C71H127N3O31/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-43(81)42(74-50(84)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-96-67-60(92)58(90)63(48(37-78)100-67)103-69-61(93)65(55(87)46(35-76)98-69)104-66-52(73-41(4)80)56(88)62(47(36-77)99-66)102-68-59(91)57(89)54(86)49(101-68)39-97-71(70(94)95)33-44(82)51(72-40(3)79)64(105-71)53(85)45(83)34-75/h29,31,42-49,51-69,75-78,81-83,85-93H,5-28,30,32-39H2,1-4H3,(H,72,79)(H,73,80)(H,74,84)(H,94,95)/b31-29+/t42-,43+,44-,45+,46+,47+,48+,49+,51+,52+,53+,54-,55-,56+,57-,58+,59+,60+,61+,62+,63+,64+,65-,66-,67+,68-,69-,71+/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@@H](O[C@@H]4O[C@H](CO[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](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262772

Calculated Physicochemical Properties

Heavy Atoms 105
Rings 5
Aromatic Rings 0
Rotatable Bonds 50
Van der Waals Molecular Volume 1467.35
Topological Polar Surface Area 550.93
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 7.91
Molar Refractivity 386.39

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Created at
-
Updated at
26th Jul 2021