LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504BQ04

Formula

C₁₂₂H₂₁₄N₆O₆₁

Exact Mass

Calculate m/z

2739.382809

Sum Composition

Hex(5)-HexNAc(5)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

JTEWJGQTBGJCCT-VZPWVHLSSA-N

InChi (Click to copy)

InChI=1S/C122H214N6O61/c1-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-74(144)128-62(63(143)42-40-38-36-34-32-30-23-21-19-17-15-13-11-2)53-166-116-98(163)95(160)102(72(52-137)178-116)180-119-99(164)105(86(151)68(48-133)174-119)184-114-78(126-60(8)141)103(84(149)66(46-131)172-114)182-120-100(165)106(185-115-79(127-61(9)142)104(85(150)67(47-132)173-115)183-122-110(189-118-97(162)94(159)81(146)56(4)169-118)108(88(153)70(50-135)176-122)187-113-76(124-58(6)139)91(156)83(148)65(45-130)171-113)89(154)73(179-120)54-167-111-77(125-59(7)140)92(157)101(71(51-136)177-111)181-121-109(188-117-96(161)93(158)80(145)55(3)168-117)107(87(152)69(49-134)175-121)186-112-75(123-57(5)138)90(155)82(147)64(44-129)170-112/h40,42,55-56,62-73,75-122,129-137,143,145-165H,10-39,41,43-54H2,1-9H3,(H,123,138)(H,124,139)(H,125,140)(H,126,141)(H,127,142)(H,128,144)/b42-40+/t55-,56-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,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-,101-,102-,103-,104-,105+,106+,107+,108+,109-,110-,111-,112-,113-,114+,115+,116-,117-,118-,119+,120+,121+,122+/m1/s1

SMILES (Click to copy)

[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC