Structure Database (LMSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
Synonyms
LM ID
LMSP0601CM07
Formula
Exact Mass
Calculate m/z
2227.161066
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XDDZIUPCOZBCNJ-QJQIYZKGSA-N
InChi (Click to copy)
InChI=1S/C102H178N4O48/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-68(121)106-57(58(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-139-94-83(133)80(130)85(66(50-112)144-94)146-97-84(134)91(154-102(100(137)138)44-60(119)70(104-55(5)115)89(153-102)77(127)65(49-111)151-101(99(135)136)43-59(118)69(103-54(4)114)88(152-101)73(123)61(120)45-107)86(67(51-113)145-97)147-93-71(105-56(6)116)87(75(125)63(47-109)141-93)148-98-92(150-95-81(131)78(128)72(122)53(3)140-95)90(76(126)64(48-110)143-98)149-96-82(132)79(129)74(124)62(46-108)142-96/h21-22,39,41,53,57-67,69-98,107-113,117-120,122-134H,7-20,23-38,40,42-52H2,1-6H3,(H,103,114)(H,104,115)(H,105,116)(H,106,121)(H,135,136)(H,137,138)/b22-21-,41-39+/t53-,57-,58+,59-,60-,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,73+,74-,75-,76-,77+,78+,79-,80+,81-,82+,83+,84+,85+,86-,87+,88+,89+,90-,91+,92+,93-,94+,95+,96-,97-,98-,101+,102-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@H]([C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@@H]([C@@H]([C@@H]([C@H]2NC(C)=O)O[C@H]2[C@H](O[C@@H]3[C@@H](O)[C@H](O)[C@H](O)[C@H](C)O3)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)[C@@H](O)[C@@H](CO)O2)O)CO)[C@H](O[C@]2(O[C@@]([H])([C@H](O)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C2)C(O)=O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
154
Rings
8
Aromatic Rings
0
Rotatable Bonds
69
Van der Waals Molecular Volume
2119.08
Topological Polar Surface Area
840.76
Hydrogen Bond Donors
30
Hydrogen Bond Acceptors
52
logP
9.80
Molar Refractivity
557.70
Admin
Created at
-
Updated at
30th Aug 2021