In-Silico Structure Database (LMISSD)
Systematic Name
GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
LM ID
LMSP0505BH08
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
2079.160276
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)
MQTWJXMVXPFBCO-SWYWSMGGSA-N
InChi (Click to copy)
InChI=1S/C98H174N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-66(114)102-57(58(113)43-41-39-37-35-33-31-20-18-16-14-12-10-8-2)52-129-94-80(125)78(123)85(64(50-108)137-94)139-97-81(126)88(72(117)60(46-104)133-97)143-92-68(100-55(5)111)76(121)84(63(49-107)135-92)138-96-82(127)90(74(119)61(47-105)132-96)144-93-69(101-56(6)112)87(141-95-79(124)77(122)70(115)53(3)130-95)86(65(51-109)136-93)140-98-83(128)89(73(118)62(48-106)134-98)142-91-67(99-54(4)110)75(120)71(116)59(45-103)131-91/h21-22,41,43,53,57-65,67-98,103-109,113,115-128H,7-20,23-40,42,44-52H2,1-6H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b22-21-,43-41+/t53?,57-,58+,59?,60?,61?,62?,63?,64?,65?,67?,68?,69?,70+,71+,72-,73-,74-,75+,76+,77?,78+,79-,80?,81?,82?,83?,84+,85+,86+,87+,88-,89-,90-,91-,92-,93-,94+,95+,96-,97-,98-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](O[C@@H]2[C@@H](O[C@H]3OC(CO)[C@@H](O)[C@@H](O[C@H]4OC(CO)[C@H](O)[C@@H](O)C4NC(C)=O)C3O)C(CO)O[C@H](O[C@H]3C(O)[C@H](OC(CO)[C@H]3O)O[C@H]3C(CO)O[C@H](O[C@@H]4[C@H](O)C(CO)O[C@H](O[C@H]5C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]5O)C4O)C(NC(C)=O)[C@@H]3O)C2NC(C)=O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
144
Rings
8
Aromatic Rings
0
Rotatable Bonds
65
Van der Waals Molecular Volume
2002.42
Topological Polar Surface Area
725.70
Hydrogen Bond Donors
26
Hydrogen Bond Acceptors
42
logP
11.60
Molar Refractivity
531.50