In-Silico Structure Database (LMISSD)
Systematic Name
Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0502AF07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1701.991692
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)
QVLKRVULEXYJEP-JJLLHORMSA-N
InChi (Click to copy)
InChI=1S/C82H147N3O33/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(94)85-50(51(93)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-107-79-70(104)67(101)73(55(44-89)112-79)115-81-71(105)68(102)74(56(45-90)113-81)116-82-72(106)76(63(97)54(43-88)111-82)118-78-60(84-49(4)92)75(117-80-69(103)66(100)62(96)53(42-87)110-80)64(98)57(114-78)47-108-77-59(83-48(3)91)65(99)61(95)52(41-86)109-77/h19-20,37,39,50-57,59-82,86-90,93,95-106H,5-18,21-36,38,40-47H2,1-4H3,(H,83,91)(H,84,92)(H,85,94)/b20-19-,39-37+/t50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,61+,62-,63-,64-,65+,66-,67+,68+,69?,70?,71?,72?,73+,74-,75+,76-,77+,78-,79+,80-,81-,82?/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](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
118
Rings
6
Aromatic Rings
0
Rotatable Bonds
57
Van der Waals Molecular Volume
1662.87
Topological Polar Surface Area
574.62
Hydrogen Bond Donors
21
Hydrogen Bond Acceptors
33
logP
10.85
Molar Refractivity
441.21