LIPID MAPS

Structure Database (LMSD)

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Common Name

B-IV antigen(d18:1/20:0)

Systematic Name

Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505EP03

Formula

C₁₃₀H₂₂₇N₅O₇₁

Exact Mass

Calculate m/z

2994.43061

Sum Composition

Hex(8)-HexNAc(4)-Fuc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

CAPLHAJPTBZCAK-LZUVQMPSSA-N

InChi (Click to copy)

InChI=1S/C130H227N5O71/c1-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-74(152)135-60(61(151)39-37-35-33-31-29-27-22-20-18-16-14-12-10-2)52-179-121-101(175)96(170)109(72(51-146)193-121)197-127-103(177)111(84(158)65(44-139)186-127)201-118-76(132-57(6)148)90(164)106(70(49-144)190-118)196-128-104(178)112(87(161)73(194-128)53-180-117-75(131-56(5)147)88(162)107(68(47-142)189-117)198-129-115(205-122-97(171)92(166)79(153)54(3)181-122)113(85(159)66(45-140)187-129)203-124-99(173)94(168)81(155)62(41-136)183-124)202-120-77(133-58(7)149)89(163)105(69(48-143)191-120)195-126-102(176)110(83(157)64(43-138)185-126)200-119-78(134-59(8)150)91(165)108(71(50-145)192-119)199-130-116(206-123-98(172)93(167)80(154)55(4)182-123)114(86(160)67(46-141)188-130)204-125-100(174)95(169)82(156)63(42-137)184-125/h37,39,54-55,60-73,75-130,136-146,151,153-178H,9-36,38,40-53H2,1-8H3,(H,131,147)(H,132,148)(H,133,149)(H,134,150)(H,135,152)/b39-37+/t54-,55-,60+,61-,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-,123-,124-,125-,126+,127+,128+,129+,130+/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]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]7O)[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]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H]7NC(=O)C)[C@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC