Structure Database (LMSD)

Systematic Name
GalNAcβ1-3Galα1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0502AP08
Formula
C76H138N2O28
Exact Mass
Calculate m/z
1526.943618
Sum Composition
Hex(4)-HexNAc-Cer 44:2;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)
WUIIMVMINWQHFJ-PPSOTRHESA-N
InChi (Click to copy)
InChI=1S/C76H138N2O28/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-56(86)78-49(50(85)40-38-36-34-32-30-28-17-15-13-11-9-7-5-2)47-97-73-64(93)62(91)68(54(45-82)101-73)103-74-65(94)63(92)69(55(46-83)102-74)104-75-67(96)71(60(89)53(44-81)99-75)106-76-66(95)70(59(88)52(43-80)100-76)105-72-57(77-48(3)84)61(90)58(87)51(42-79)98-72/h18-19,38,40,49-55,57-76,79-83,85,87-96H,4-17,20-37,39,41-47H2,1-3H3,(H,77,84)(H,78,86)/b19-18-,40-38+/t49-,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+/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]5NC(=O)C)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC

Other Databases

PubChem CID
44260291

Calculated Physicochemical Properties

Heavy Atoms 106
Rings 5
Aromatic Rings 0
Rotatable Bonds 55
Van der Waals Molecular Volume 1519.12
Topological Polar Surface Area 484.53
Hydrogen Bond Donors 18
Hydrogen Bond Acceptors 28
logP 11.95
Molar Refractivity 403.16

Admin

Created at
-
Updated at
26th Jul 2021