LIPID MAPS

Structure Database (LMSD)

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Common Name

B-IV antigen(d18:1/24:0)

Systematic Name

Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505EP05

Formula

C₁₃₄H₂₃₅N₅O₇₁

Exact Mass

Calculate m/z

3050.49321

Sum Composition

Hex(8)-HexNAc(4)-Fuc(2)-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GIKKROVPLNHWCH-IVEGUWPMSA-N

InChi (Click to copy)

InChI=1S/C134H235N5O71/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-78(156)139-64(65(155)43-41-39-37-35-33-31-22-20-18-16-14-12-10-2)56-183-125-105(179)100(174)113(76(55-150)197-125)201-131-107(181)115(88(162)69(48-143)190-131)205-122-80(136-61(6)152)94(168)110(74(53-148)194-122)200-132-108(182)116(91(165)77(198-132)57-184-121-79(135-60(5)151)92(166)111(72(51-146)193-121)202-133-119(209-126-101(175)96(170)83(157)58(3)185-126)117(89(163)70(49-144)191-133)207-128-103(177)98(172)85(159)66(45-140)187-128)206-124-81(137-62(7)153)93(167)109(73(52-147)195-124)199-130-106(180)114(87(161)68(47-142)189-130)204-123-82(138-63(8)154)95(169)112(75(54-149)196-123)203-134-120(210-127-102(176)97(171)84(158)59(4)186-127)118(90(164)71(50-145)192-134)208-129-104(178)99(173)86(160)67(46-141)188-129/h41,43,58-59,64-77,79-134,140-150,155,157-182H,9-40,42,44-57H2,1-8H3,(H,135,151)(H,136,152)(H,137,153)(H,138,154)(H,139,156)/b43-41+/t58-,59-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,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+,131+,132+,133+,134+/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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC