LIPID MAPS

Structure Database (LMSD)

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Common Name

B-IV antigen(d18:1/18:0)

Systematic Name

Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505EP02

Formula

C₁₂₈H₂₂₃N₅O₇₁

Exact Mass

Calculate m/z

2966.39931

Sum Composition

Hex(8)-HexNAc(4)-Fuc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

HOIAQZVUKJSDBM-POIXVSEHSA-N

InChi (Click to copy)

InChI=1S/C128H223N5O71/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-72(150)133-58(59(149)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)50-177-119-99(173)94(168)107(70(49-144)191-119)195-125-101(175)109(82(156)63(42-137)184-125)199-116-74(130-55(6)146)88(162)104(68(47-142)188-116)194-126-102(176)110(85(159)71(192-126)51-178-115-73(129-54(5)145)86(160)105(66(45-140)187-115)196-127-113(203-120-95(169)90(164)77(151)52(3)179-120)111(83(157)64(43-138)185-127)201-122-97(171)92(166)79(153)60(39-134)181-122)200-118-75(131-56(7)147)87(161)103(67(46-141)189-118)193-124-100(174)108(81(155)62(41-136)183-124)198-117-76(132-57(8)148)89(163)106(69(48-143)190-117)197-128-114(204-121-96(170)91(165)78(152)53(4)180-121)112(84(158)65(44-139)186-128)202-123-98(172)93(167)80(154)61(40-135)182-123/h35,37,52-53,58-71,73-128,134-144,149,151-176H,9-34,36,38-51H2,1-8H3,(H,129,145)(H,130,146)(H,131,147)(H,132,148)(H,133,150)/b37-35+/t52-,53-,58+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,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-,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+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC