LIPID MAPS

Structure Database (LMSD)

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Common Name

B-IV antigen(d18:1/26:1(17Z))

Systematic Name

Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6(Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0505EP08

Formula

C₁₃₆H₂₃₇N₅O₇₁

Exact Mass

Calculate m/z

3076.50886

Sum Composition

Hex(8)-HexNAc(4)-Fuc(2)-Cer 44:2;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)

MRLKZGHCRLYFMZ-FDFAYTQUSA-N

InChi (Click to copy)

InChI=1S/C136H237N5O71/c1-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-80(158)141-66(67(157)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)58-185-127-107(181)102(176)115(78(57-152)199-127)203-133-109(183)117(90(164)71(50-145)192-133)207-124-82(138-63(6)154)96(170)112(76(55-150)196-124)202-134-110(184)118(93(167)79(200-134)59-186-123-81(137-62(5)153)94(168)113(74(53-148)195-123)204-135-121(211-128-103(177)98(172)85(159)60(3)187-128)119(91(165)72(51-146)193-135)209-130-105(179)100(174)87(161)68(47-142)189-130)208-126-83(139-64(7)155)95(169)111(75(54-149)197-126)201-132-108(182)116(89(163)70(49-144)191-132)206-125-84(140-65(8)156)97(171)114(77(56-151)198-125)205-136-122(212-129-104(178)99(173)86(160)61(4)188-129)120(92(166)73(52-147)194-136)210-131-106(180)101(175)88(162)69(48-143)190-131/h23-24,43,45,60-61,66-79,81-136,142-152,157,159-184H,9-22,25-42,44,46-59H2,1-8H3,(H,137,153)(H,138,154)(H,139,155)(H,140,156)(H,141,158)/b24-23-,45-43+/t60-,61-,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,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+,135+,136+/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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC