LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galα1-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601FR07

Formula

C₁₁₃H₁₉₇N₅O₅₆

Exact Mass

Calculate m/z

2520.272135

Sum Composition

Hex(6)-HexNAc(3)-NeuAc-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

IYHKIHAUAQTNDA-ZVCFRXIASA-N

InChi (Click to copy)

InChI=1S/C113H197N5O56/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-72(135)118-59(60(132)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)53-155-106-89(148)87(146)97(70(52-127)164-106)169-109-90(149)99(79(138)64(46-121)159-109)170-104-75(116-57(5)130)84(143)95(68(50-125)162-104)167-110-92(151)101(82(141)71(165-110)54-156-103-74(115-56(4)129)83(142)94(67(49-124)161-103)166-108-91(150)100(80(139)65(47-122)158-108)172-107-88(147)86(145)78(137)63(45-120)157-107)171-105-76(117-58(6)131)85(144)96(69(51-126)163-105)168-111-93(152)102(81(140)66(48-123)160-111)174-113(112(153)154)43-61(133)73(114-55(3)128)98(173-113)77(136)62(134)44-119/h21-22,39,41,59-71,73-111,119-127,132-134,136-152H,7-20,23-38,40,42-54H2,1-6H3,(H,114,128)(H,115,129)(H,116,130)(H,117,131)(H,118,135)(H,153,154)/b22-21-,41-39+/t59-,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-,113-/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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[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