Structure Database (LMSD)

Systematic Name
Galβ1-3GalNAcβ1-4(NeuGcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)
Synonyms
LM ID
LMSP0601CJ03
Formula
C75H135N3O32
Exact Mass
Calculate m/z
1589.902877
Sum Composition
Hex(3)-HexNAc-NeuGc-Cer 38:1;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)
HTWPCSKGWWLQEL-QHOSMLHISA-N
InChi (Click to copy)
InChI=1S/C75H135N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-53(89)77-45(46(86)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)43-101-71-63(97)61(95)65(51(40-82)104-71)106-73-64(98)69(110-75(74(99)100)36-47(87)55(78-54(90)42-84)68(109-75)57(91)48(88)37-79)66(52(41-83)105-73)107-70-56(76-44(3)85)67(59(93)50(39-81)102-70)108-72-62(96)60(94)58(92)49(38-80)103-72/h32,34,45-52,55-73,79-84,86-88,91-98H,4-31,33,35-43H2,1-3H3,(H,76,85)(H,77,89)(H,78,90)(H,99,100)/b34-32+/t45-,46+,47-,48+,49+,50+,51+,52+,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@H]4O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262438

Calculated Physicochemical Properties

Heavy Atoms 110
Rings 5
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1545.34
Topological Polar Surface Area 571.16
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 32
logP 8.72
Molar Refractivity 406.76

Admin

Created at
-
Updated at
26th Jul 2021