In-Silico Structure Database (LMISSD)
Systematic Name
Fucα1-2Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))
LM ID
LMSP0505AM07
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1848.049602
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)
JHJPGKUGJLTZGG-XNWWHARASA-N
InChi (Click to copy)
InChI=1S/C88H157N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)71(110)78(59(47-97)122-84)124-87-75(114)80(66(105)56(44-94)118-87)127-82-61(89-50(4)98)67(106)76(57(45-95)120-82)123-86-74(113)79(65(104)55(43-93)117-86)126-83-62(90-51(5)99)68(107)77(58(46-96)121-83)125-88-81(70(109)64(103)54(42-92)119-88)128-85-72(111)69(108)63(102)49(3)116-85/h20-21,38,40,49,52-59,61-88,92-97,100,102-114H,6-19,22-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b21-20-,40-38+/t49?,52-,53+,54?,55?,56?,57?,58?,59?,61?,62?,63+,64-,65-,66-,67+,68+,69?,70-,71+,72-,73?,74?,75?,76+,77+,78+,79-,80-,81?,82-,83-,84+,85+,86-,87-,88-/m0/s1
SMILES (Click to copy)
CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(CO)O[C@H](O[C@@H]3[C@H](O)C(CO)O[C@H](O[C@H]4C(CO)O[C@H](O[C@@H]5[C@H](O)C(CO)O[C@H](O[C@H]6C(CO)O[C@H](OC[C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]6O)C5O)C(NC(C)=O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O
References
Calculated Physicochemical Properties
Heavy Atoms
128
Rings
7
Aromatic Rings
0
Rotatable Bonds
59
Van der Waals Molecular Volume
1789.47
Topological Polar Surface Area
635.61
Hydrogen Bond Donors
23
Hydrogen Bond Acceptors
37
logP
11.13
Molar Refractivity
474.99