Structure Database (LMSD)

Systematic Name
GalNAcβ1-3Galα1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)
Synonyms
LM ID
LMSP0502AQ05
Formula
C80H146N2O33
Exact Mass
Calculate m/z
1662.980793
Sum Composition
Hex(5)-HexNAc-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]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]

String Representations

InChiKey (Click to copy)
ZHBCJMVZSBIZAT-GLNYRCBTSA-N
InChi (Click to copy)
InChI=1S/C80H146N2O33/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-56(91)82-48(49(90)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2)46-104-76-65(99)63(97)70(54(44-87)109-76)111-77-66(100)64(98)71(55(45-88)110-77)112-78-68(102)73(60(94)52(42-85)106-78)114-80-69(103)74(61(95)53(43-86)108-80)115-79-67(101)72(59(93)51(41-84)107-79)113-75-57(81-47(3)89)62(96)58(92)50(40-83)105-75/h36,38,48-55,57-80,83-88,90,92-103H,4-35,37,39-46H2,1-3H3,(H,81,89)(H,82,91)/b38-36+/t48-,49+,50+,51+,52+,53+,54+,55+,57+,58-,59-,60-,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72-,73-,74-,75-,76+,77-,78+,79+,80+/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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5O)[C@H]4O)[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
44260296

Calculated Physicochemical Properties

Heavy Atoms 115
Rings 6
Aromatic Rings 0
Rotatable Bonds 57
Van der Waals Molecular Volume 1622.55
Topological Polar Surface Area 565.75
Hydrogen Bond Donors 21
Hydrogen Bond Acceptors 33
logP 10.93
Molar Refractivity 429.70

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Created at
-
Updated at
26th Jul 2021