Structure Database (LMSD)

Systematic Name
GalNAcα1-3GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)
Synonyms
LM ID
LMSP0502BB02
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]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

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

Other Databases

PubChem CID
44260381

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