LIPID MAPS

Systematic Name

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

LM ID

LMSP0505AJ03

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

2143.139936

Formula

C₉₈H₁₇₄N₄O₄₆

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)

HAQHHNRMBDSIKD-BTFDAQTMSA-N

InChi (Click to copy)

InChI=1S/C98H174N4O46/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-62(114)102-53(54(113)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)47-131-93-80(129)77(126)83(61(46-109)140-93)141-96-81(130)85(70(119)57(42-105)136-96)144-91-64(100-51(6)111)74(123)82(60(45-108)139-91)142-97-88(147-94-78(127)75(124)66(115)48(3)132-94)87(72(121)58(43-106)137-97)146-92-65(101-52(7)112)84(69(118)56(41-104)135-92)143-98-89(148-95-79(128)76(125)67(116)49(4)133-95)86(71(120)59(44-107)138-98)145-90-63(99-50(5)110)73(122)68(117)55(40-103)134-90/h36,38,48-49,53-61,63-98,103-109,113,115-130H,8-35,37,39-47H2,1-7H3,(H,99,110)(H,100,111)(H,101,112)(H,102,114)/b38-36+/t48?,49?,53-,54+,55?,56?,57?,58?,59?,60?,61?,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-/m0/s1

SMILES (Click to copy)

CC(=O)NC1[C@@H](OC(CO)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O[C@H]3OC(CO)[C@H](O)[C@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@H]5OC(CO)[C@H](O)[C@H](O)C5NC(C)=O)C4O[C@H]4OC(C)[C@@H](O)C(O)[C@@H]4O)C3NC(C)=O)C2O[C@H]2OC(C)[C@@H](O)C(O)[C@@H]2O)[C@@H]1O)O[C@H]1[C@@H](O)C(CO)O[C@@H](O[C@@H]2C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]2O)C1O