Structure Database (LMSD)
Systematic Name
GalNAcα1-3Galβ1-4GlcNAcβ1-3(GalNAcα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)
Synonyms
LM ID
LMSP0505EH06
Formula
Exact Mass
Calculate m/z
2503.329589
Sum Composition
Status
Active (generated by computational methods)
3D model of
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
PIHJTOZWDOHLPE-WHPFFMJOSA-N
InChi (Click to copy)
InChI=1S/C114H202N6O53/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(136)120-62(63(135)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-154-110-92(149)91(148)100(72(54-129)164-110)169-113-95(152)103(84(141)68(50-125)160-113)172-108-78(118-60(6)133)90(147)99(71(53-128)162-108)168-114-96(153)104(173-109-79(119-61(7)134)89(146)98(70(52-127)163-109)167-112-94(151)102(83(140)67(49-124)159-112)171-107-76(116-58(4)131)87(144)81(138)65(47-122)157-107)85(142)73(165-114)56-155-105-77(117-59(5)132)88(145)97(69(51-126)161-105)166-111-93(150)101(82(139)66(48-123)158-111)170-106-75(115-57(3)130)86(143)80(137)64(46-121)156-106/h42,44,62-73,75-114,121-129,135,137-153H,8-41,43,45-56H2,1-7H3,(H,115,130)(H,116,131)(H,117,132)(H,118,133)(H,119,134)(H,120,136)/b44-42+/t62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79+,80-,81-,82-,83-,84-,85-,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101-,102-,103-,104-,105+,106+,107+,108-,109-,110+,111-,112-,113-,114-/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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
173
Rings
10
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2370.55
Topological Polar Surface Area
926.11
Hydrogen Bond Donors
33
Hydrogen Bond Acceptors
53
logP
10.45
Molar Refractivity
628.06
Admin
Created at
-
Updated at
26th Jul 2021