LIPID MAPS

Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

LM ID

LMSP0505AR01

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2249.130161

Formula

C₁₀₀H₁₇₆N₄O₅₁

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)

QHFKMJICXHVJQY-RZZXBUMESA-N

InChi (Click to copy)

InChI=1S/C100H176N4O51/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-51(115)50(104-60(116)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-136-94-80(133)77(130)86(58(42-111)146-94)149-97-81(134)87(68(121)54(38-107)140-97)152-92-62(102-48(6)113)71(124)83(56(40-109)144-92)148-98-82(135)88(153-93-63(103-49(7)114)72(125)85(57(41-110)145-93)151-100-90(76(129)67(120)53(37-106)142-100)155-96-79(132)74(127)65(118)46(4)139-96)69(122)59(147-98)44-137-91-61(101-47(5)112)70(123)84(55(39-108)143-91)150-99-89(75(128)66(119)52(36-105)141-99)154-95-78(131)73(126)64(117)45(3)138-95/h32,34,45-46,50-59,61-100,105-111,115,117-135H,8-31,33,35-44H2,1-7H3,(H,101,112)(H,102,113)(H,103,114)(H,104,116)/b34-32+/t45?,46?,50-,51+,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-,89?,90?,91+,92-,93-,94+,95+,96+,97-,98-,99-,100-/m0/s1

SMILES (Click to copy)

CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)[C@H](O)[C@H](O[C@@H]5OC(CO)[C@@H](O[C@@H]6OC(CO)[C@H](O)[C@H](O)C6O[C@H]6OC(C)[C@@H](O)C(O)[C@@H]6O)[C@H](O)C5NC(C)=O)C4O)[C@H](O)C3NC(C)=O)C2O)[C@H](O)C1O)[C@H](O)/C=C/CCCCCCCCCCCCC