Structure Database (LMSD)

Systematic Name
NeuAcα2-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601AH05
Formula
C79H143N3O31
Exact Mass
Calculate m/z
1629.970562
Sum Composition
Hex(3)-HexNAc-NeuAc-Cer 42:1;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)
XZWBOOBGOZLXTN-WXEPKGIUSA-N
InChi (Click to copy)
InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-66(99)64(97)69(56(45-86)107-75)109-76-67(100)65(98)70(57(46-87)108-76)110-77-68(101)73(63(96)55(44-85)106-77)111-74-60(81-49(4)89)72(62(95)54(43-84)105-74)113-79(78(102)103)41-52(91)59(80-48(3)88)71(112-79)61(94)53(92)42-83/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64+,65+,66+,67+,68+,69+,70-,71+,72+,73-,74-,75+,76-,77+,79-/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)C)[C@@H](O)C5)C(O)=O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262024

Calculated Physicochemical Properties

Heavy Atoms 113
Rings 5
Aromatic Rings 0
Rotatable Bonds 58
Van der Waals Molecular Volume 1605.75
Topological Polar Surface Area 550.93
Hydrogen Bond Donors 20
Hydrogen Bond Acceptors 31
logP 11.03
Molar Refractivity 423.33

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Created at
-
Updated at
26th Jul 2021