Structure Database (LMSD)

Systematic Name
GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/22:0)
Synonyms
LM ID
LMSP0502BC04
Formula
C74H135N3O28
Exact Mass
Calculate m/z
1513.923217
Sum Composition
Hex(3)-HexNAc(2)-Cer 40:1;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)
IKLBASJBJVJHMP-DWVBTTJVSA-N
InChi (Click to copy)
InChI=1S/C74H135N3O28/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(86)77-47(48(85)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-96-72-63(93)61(91)66(51(41-80)99-72)102-73-64(94)62(92)67(52(42-81)100-73)103-74-65(95)69(105-71-56(76-46(4)84)60(90)58(88)50(40-79)98-71)68(53(43-82)101-74)104-70-55(75-45(3)83)59(89)57(87)49(39-78)97-70/h35,37,47-53,55-74,78-82,85,87-95H,5-34,36,38-44H2,1-4H3,(H,75,83)(H,76,84)(H,77,86)/b37-35+/t47-,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+/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]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260391

Calculated Physicochemical Properties

Heavy Atoms 105
Rings 5
Aromatic Rings 0
Rotatable Bonds 53
Van der Waals Molecular Volume 1495.52
Topological Polar Surface Area 493.40
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 10.75
Molar Refractivity 396.38

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Created at
-
Updated at
26th Jul 2021