Structure Database (LMSD)

Systematic Name
GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0601CI04
Formula
C71H129N3O27
Exact Mass
Calculate m/z
1455.881352
Sum Composition
Hex(2)-HexNAc-NeuGc-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)
YWYNSFIGSKXOEB-UGKIHJQJSA-N
InChi (Click to copy)
InChI=1S/C71H129N3O27/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-25-27-29-31-33-35-37-53(84)73-46(47(81)36-34-32-30-28-26-24-17-15-13-11-9-7-5-2)44-94-68-61(90)60(89)63(51(41-77)96-68)98-69-62(91)66(64(52(42-78)97-69)99-67-56(72-45(3)80)59(88)58(87)50(40-76)95-67)101-71(70(92)93)38-48(82)55(74-54(85)43-79)65(100-71)57(86)49(83)39-75/h34,36,46-52,55-69,75-79,81-83,86-91H,4-33,35,37-44H2,1-3H3,(H,72,80)(H,73,84)(H,74,85)(H,92,93)/b36-34+/t46-,47+,48-,49+,50+,51+,52+,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]3NC(=O)C)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
52931292

Calculated Physicochemical Properties

Heavy Atoms 101
Rings 4
Aromatic Rings 0
Rotatable Bonds 54
Van der Waals Molecular Volume 1444.55
Topological Polar Surface Area 489.94
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 27
logP 9.96
Molar Refractivity 380.32

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Created at
-
Updated at
26th Jul 2021