Structure Database (LMSD)

Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/16:0)
Synonyms
LM ID
LMSP0601BY01
Formula
C71H127N3O32
Exact Mass
Calculate m/z
1533.840277
Sum Composition
Hex(3)-HexNAc-NeuGc-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)
ZXMIFNYLVDAXRM-FRCIMNTJSA-N
InChi (Click to copy)
InChI=1S/C71H127N3O32/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-42(82)41(73-49(85)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)39-97-67-58(92)56(90)62(47(36-78)100-67)103-68-59(93)57(91)61(48(37-79)101-68)102-66-52(72-40(3)81)63(54(88)45(34-76)98-66)104-69-60(94)65(55(89)46(35-77)99-69)106-71(70(95)96)32-43(83)51(74-50(86)38-80)64(105-71)53(87)44(84)33-75/h28,30,41-48,51-69,75-80,82-84,87-94H,4-27,29,31-39H2,1-3H3,(H,72,81)(H,73,85)(H,74,86)(H,95,96)/b30-28+/t41-,42+,43-,44+,45+,46+,47+,48+,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]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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262364

Calculated Physicochemical Properties

Heavy Atoms 106
Rings 5
Aromatic Rings 0
Rotatable Bonds 51
Van der Waals Molecular Volume 1476.14
Topological Polar Surface Area 571.16
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 32
logP 7.16
Molar Refractivity 388.30

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Created at
-
Updated at
26th Jul 2021