LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4(Fucα1-3)GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601FL08

Formula

C₁₂₉H₂₂₄N₆O₆₅

Exact Mass

Calculate m/z

2897.440719

Sum Composition

Hex(6)-HexNAc(4)-Fuc-NeuAc-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)

ZYZKWWHDHBLRHZ-RPOHYVCHSA-N

InChi (Click to copy)

InChI=1S/C129H224N6O65/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(155)135-66(67(152)45-43-41-39-37-35-33-22-20-18-16-14-12-10-2)59-177-121-99(169)97(167)108(78(57-145)188-121)192-125-101(171)113(89(159)71(50-138)181-125)196-118-83(132-63(6)149)93(163)105(75(54-142)185-118)189-123-100(170)112(88(158)70(49-137)179-123)195-117-82(131-62(5)148)94(164)106(76(55-143)184-117)190-124-102(172)115(91(161)72(51-139)180-124)198-120-85(134-65(8)151)111(194-122-98(168)96(166)86(156)60(3)178-122)109(79(58-146)187-120)193-126-103(173)114(90(160)73(52-140)182-126)197-119-84(133-64(7)150)95(165)107(77(56-144)186-119)191-127-104(174)116(92(162)74(53-141)183-127)200-129(128(175)176)47-68(153)81(130-61(4)147)110(199-129)87(157)69(154)48-136/h23-24,43,45,60,66-79,81-127,136-146,152-154,156-174H,9-22,25-42,44,46-59H2,1-8H3,(H,130,147)(H,131,148)(H,132,149)(H,133,150)(H,134,151)(H,135,155)(H,175,176)/b24-23-,45-43+/t60-,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+,129+/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](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]%10O[C@H](CO)[C@H](O)[C@H](O[C@]%11(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C%11)C(O)=O)[C@H]%10O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O)[C@H](O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[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