In-Silico Structure Database (LMISSD)
Systematic Name
GalNAcα1-3GalNAcβ1-3(GalNAcβ1-4)Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0502BB07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1743.018241
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galalpha1-4Galbeta1-4Glc- (Globo series) [SP0502]
String Representations
InChiKey (Click to copy)
PIGPTFUIOYFIJL-PZJLAERYSA-N
InChi (Click to copy)
InChI=1S/C84H150N4O33/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(99)88-52(53(98)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-110-82-71(107)69(105)74(57(45-92)114-82)117-83-72(108)70(106)75(58(46-93)115-83)118-84-73(109)78(76(59(47-94)116-84)119-79-61(85-49(3)95)67(103)64(100)54(42-89)111-79)121-81-63(87-51(5)97)77(66(102)56(44-91)113-81)120-80-62(86-50(4)96)68(104)65(101)55(43-90)112-80/h20-21,38,40,52-59,61-84,89-94,98,100-109H,6-19,22-37,39,41-48H2,1-5H3,(H,85,95)(H,86,96)(H,87,97)(H,88,99)/b21-20-,40-38+/t52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63?,64-,65-,66-,67+,68+,69+,70+,71?,72?,73?,74+,75-,76-,77+,78+,79-,80?,81-,82+,83-,84?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](OC(CO)[C@H](O)[C@@H]1O)O[C@@H]1[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O)C3NC(C)=O)C2NC(C)=O)C(O)[C@@H](OC1CO)O[C@H]1C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
121
Rings
6
Aromatic Rings
0
Rotatable Bonds
58
Van der Waals Molecular Volume
1705.83
Topological Polar Surface Area
583.49
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
10.99
Molar Refractivity
452.80