In-Silico Structure Database (LMISSD)
Systematic Name
Galα1-3(Fucα1-2)Galβ1-4Glcβ-Cer(d18:1/18:0)
LM ID
LMSP0505DI02
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1197.759779
Formula
Main
Classification
Category
Main Class
Sub Class
Sphingolipids [SP]
Neutral glycosphingolipids [SP05]
Galbeta1-4GlcNAcbeta1-3Galbeta1-4Glc- (Neolacto series) [SP0505]
String Representations
InChiKey (Click to copy)
QAFLQAYNBCGVDI-HCDIWKFZSA-N
InChi (Click to copy)
InChI=1S/C60H111NO22/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-31-33-44(66)61-39(40(65)32-30-28-26-24-22-20-17-15-13-11-9-7-5-2)37-76-57-53(75)50(72)54(43(36-64)80-57)81-60-56(83-58-51(73)48(70)45(67)38(3)77-58)55(47(69)42(35-63)79-60)82-59-52(74)49(71)46(68)41(34-62)78-59/h30,32,38-43,45-60,62-65,67-75H,4-29,31,33-37H2,1-3H3,(H,61,66)/b32-30+/t38?,39-,40+,41?,42?,43?,45+,46-,47-,48?,49-,50+,51-,52?,53?,54+,55-,56?,57+,58+,59?,60-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](O[C@@H]3OC(CO)[C@@H](O)[C@@H](O)C3O)[C@H](O)C(CO)O[C@@H]2O[C@H]2C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
83
Rings
4
Aromatic Rings
0
Rotatable Bonds
43
Van der Waals Molecular Volume
1196.22
Topological Polar Surface Area
374.21
Hydrogen Bond Donors
14
Hydrogen Bond Acceptors
22
logP
10.11
Molar Refractivity
317.13