LIPID MAPS

Systematic Name

Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

LM ID

LMSP0505AI03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1940.060562

Formula

C₉₀H₁₆₁N₃O₄₁

Download as...

MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Classification

String Representations

InChiKey (Click to copy)

QKXYBXGGIYGSGU-DZNMMHAXSA-N

InChi (Click to copy)

InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-74(117)71(114)77(57(44-99)127-85)128-88-75(118)79(65(108)54(41-96)123-88)131-83-59(91-48(5)100)67(110)76(56(43-98)126-83)129-90-82(134-87-73(116)69(112)62(105)47(4)121-87)80(66(109)55(42-97)125-90)132-84-60(92-49(6)101)78(64(107)53(40-95)122-84)130-89-81(70(113)63(106)52(39-94)124-89)133-86-72(115)68(111)61(104)46(3)120-86/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46?,47?,50-,51+,52?,53?,54?,55?,56?,57?,59?,60?,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-,89-,90-/m0/s1

SMILES (Click to copy)

CC1O[C@@H](OC2[C@H](OC(CO)[C@@H](O)[C@H]2O)O[C@H]2C(NC(C)=O)[C@@H](OC(CO)[C@H]2O)O[C@H]2C(O[C@@H]3OC(C)[C@H](O)C(O)[C@H]3O)[C@H](OC(CO)[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](OC[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@@H]4O)C3O)C(NC(C)=O)[C@@H]2O)[C@H](O)C(O)[C@H]1O