Structure Database (LMSD)

Systematic Name
NeuGcα2-3Galβ1-3GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0601BY05
Formula
C79H143N3O32
Exact Mass
Calculate m/z
1645.965477
Sum Composition
Hex(3)-HexNAc-NeuGc-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)
BIYWAAVVGJJOJT-HFFDOJDYSA-N
InChi (Click to copy)
InChI=1S/C79H143N3O32/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-57(93)81-49(50(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)47-105-75-66(100)64(98)70(55(44-86)108-75)111-76-67(101)65(99)69(56(45-87)109-76)110-74-60(80-48(3)89)71(62(96)53(42-84)106-74)112-77-68(102)73(63(97)54(43-85)107-77)114-79(78(103)104)40-51(91)59(82-58(94)46-88)72(113-79)61(95)52(92)41-83/h36,38,49-56,59-77,83-88,90-92,95-102H,4-35,37,39-47H2,1-3H3,(H,80,89)(H,81,93)(H,82,94)(H,103,104)/b38-36+/t49-,50+,51-,52+,53+,54+,55+,56+,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)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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44262368

Calculated Physicochemical Properties

Heavy Atoms 114
Rings 5
Aromatic Rings 0
Rotatable Bonds 59
Van der Waals Molecular Volume 1614.54
Topological Polar Surface Area 571.16
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 32
logP 10.28
Molar Refractivity 425.23

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Created at
-
Updated at
26th Jul 2021