LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505BR07

Formula

C₁₂₂H₂₁₃N₅O₆₃

Exact Mass

Calculate m/z

2756.36174

Sum Composition

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

ZIRIFKMTSQYURZ-QPHDUSIZSA-N

InChi (Click to copy)

InChI=1S/C122H213N5O63/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-74(144)127-60(61(143)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)54-167-115-95(161)92(158)105(72(53-138)179-115)185-121-97(163)107(82(148)65(46-131)174-121)187-113-77(125-58(5)141)89(155)104(71(52-137)177-113)184-122-100(166)110(85(151)73(180-122)55-168-111-75(123-56(3)139)86(152)101(68(49-134)175-111)181-119-98(164)108(83(149)66(47-132)172-119)189-116-93(159)90(156)79(145)62(43-128)169-116)188-114-78(126-59(6)142)88(154)102(70(51-136)178-114)182-118-96(162)106(81(147)64(45-130)171-118)186-112-76(124-57(4)140)87(153)103(69(50-135)176-112)183-120-99(165)109(84(150)67(48-133)173-120)190-117-94(160)91(157)80(146)63(44-129)170-117/h21-22,39,41,60-73,75-122,128-138,143,145-166H,7-20,23-38,40,42-55H2,1-6H3,(H,123,139)(H,124,140)(H,125,141)(H,126,142)(H,127,144)/b22-21-,41-39+/t60-,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-/m0/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](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](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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC