In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(Galβ1-4GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0502AG07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1864.044517
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)
AYSMZSGZQXHSRI-LRHRUKLMSA-N
InChi (Click to copy)
InChI=1S/C88H157N3O38/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-60(101)91-51(52(100)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-116-84-74(113)70(109)78(57(45-96)122-84)126-87-75(114)71(110)79(58(46-97)123-87)127-88-76(115)81(65(104)55(43-94)120-88)129-83-62(90-50(4)99)80(128-86-73(112)69(108)64(103)54(42-93)119-86)66(105)59(124-83)48-117-82-61(89-49(3)98)67(106)77(56(44-95)121-82)125-85-72(111)68(107)63(102)53(41-92)118-85/h19-20,37,39,51-59,61-88,92-97,100,102-115H,5-18,21-36,38,40-48H2,1-4H3,(H,89,98)(H,90,99)(H,91,101)/b20-19-,39-37+/t51-,52+,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+,85-,86-,87-,88?/m0/s1
SMILES (Click to copy)
CC(=O)NC1[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@@H](O)C(CO[C@@H]2OC(CO)[C@@H](O[C@@H]3OC(CO)[C@H](O)[C@H](O)C3O)[C@H](O)C2NC(C)=O)O[C@H]1O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@H]2C(CO)O[C@@H](O[C@@H]3C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]3O)C(O)[C@H]2O)C1O
References
Calculated Physicochemical Properties
Heavy Atoms
129
Rings
7
Aromatic Rings
0
Rotatable Bonds
60
Van der Waals Molecular Volume
1798.26
Topological Polar Surface Area
655.84
Hydrogen Bond Donors
24
Hydrogen Bond Acceptors
38
logP
10.39
Molar Refractivity
476.89