Structure Database (LMSD)

Systematic Name
GalNAcα1-3GalNAcβ1-3Galα1-3(GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0506AL02
Formula
C78H140N4O33
Exact Mass
Calculate m/z
1660.939991
Sum Composition
Hex(3)-HexNAc(3)-Cer 36:1;O2
Status
Active (generated by computational methods)
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-3Galbeta1-4Glc- (Isoglobo series) [SP0506]

String Representations

InChiKey (Click to copy)
NUYVWFNAALBVHB-AGTAMMDKSA-N
InChi (Click to copy)
InChI=1S/C78H140N4O33/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(92)82-46(47(91)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-104-76-66(101)65(100)69(52(40-87)110-76)112-78-68(103)72(62(97)53(111-78)42-105-73-55(79-43(3)88)63(98)58(93)48(36-83)106-73)115-77-67(102)71(61(96)51(39-86)109-77)114-75-57(81-45(5)90)70(60(95)50(38-85)108-75)113-74-56(80-44(4)89)64(99)59(94)49(37-84)107-74/h32,34,46-53,55-78,83-87,91,93-103H,6-31,33,35-42H2,1-5H3,(H,79,88)(H,80,89)(H,81,90)(H,82,92)/b34-32+/t46-,47+,48+,49+,50+,51+,52+,53+,55+,56+,57+,58+,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73+,74+,75-,76+,77+,78-/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]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(=O)C)[C@H](O)[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]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44261901

Calculated Physicochemical Properties

Heavy Atoms 115
Rings 6
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1604.67
Topological Polar Surface Area 583.49
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 8.88
Molar Refractivity 425.20

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Created at
-
Updated at
26th Jul 2021