In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0505DK07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1644.970228
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)
XCISOTPYHHZLLD-DLFOFUDRSA-N
InChi (Click to copy)
InChI=1S/C80H144N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-56(90)82-49(50(89)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)46-103-76-67(100)65(98)70(55(45-87)109-76)110-78-69(102)73(62(95)54(44-86)106-78)113-79-68(101)72(61(94)53(43-85)107-79)112-75-57(81-48(4)88)71(60(93)52(42-84)105-75)111-80-74(64(97)59(92)51(41-83)108-80)114-77-66(99)63(96)58(91)47(3)104-77/h19-20,37,39,47,49-55,57-80,83-87,89,91-102H,5-18,21-36,38,40-46H2,1-4H3,(H,81,88)(H,82,90)/b20-19-,39-37+/t47?,49-,50+,51?,52?,53?,54?,55?,57?,58+,59-,60-,61-,62-,63?,64-,65+,66-,67?,68?,69?,70+,71+,72-,73-,74?,75-,76+,77+,78-,79?,80-/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]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@@H](O)C(CO)O[C@H]1O[C@@H]1C(O)[C@@H](O[C@H]2[C@@H](O)C(CO)O[C@@H](O[C@H]3[C@H](O)C(O)[C@H](OC[C@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)C2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
114
Rings
6
Aromatic Rings
0
Rotatable Bonds
55
Van der Waals Molecular Volume
1611.12
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
11.45
Molar Refractivity
427.71