In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-3GalNAcβ1-3Galα1-3Galβ1-4Glcβ-Cer(d18:1/22:0)
LM ID
LMSP0505DK04
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1618.954578
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)
MHCTZHIJTVCIBC-MABUTDPASA-N
InChi (Click to copy)
InChI=1S/C78H142N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-54(88)80-47(48(87)37-35-33-31-29-27-25-18-16-14-12-10-8-6-2)44-101-74-65(98)63(96)68(53(43-85)107-74)108-76-67(100)71(60(93)52(42-84)104-76)111-77-66(99)70(59(92)51(41-83)105-77)110-73-55(79-46(4)86)69(58(91)50(40-82)103-73)109-78-72(62(95)57(90)49(39-81)106-78)112-75-64(97)61(94)56(89)45(3)102-75/h35,37,45,47-53,55-78,81-85,87,89-100H,5-34,36,38-44H2,1-4H3,(H,79,86)(H,80,88)/b37-35+/t45?,47-,48+,49?,50?,51?,52?,53?,55?,56+,57-,58-,59-,60-,61?,62-,63+,64-,65?,66?,67?,68+,69+,70-,71-,72?,73-,74+,75+,76-,77?,78-/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)CCCCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)OC3CO)C2O)OC(CO)[C@@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
112
Rings
6
Aromatic Rings
0
Rotatable Bonds
54
Van der Waals Molecular Volume
1579.16
Topological Polar Surface Area
545.52
Hydrogen Bond Donors
20
Hydrogen Bond Acceptors
32
logP
10.89
Molar Refractivity
418.57