LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(NeuAcα2-3Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601FB01

Formula

C₁₁₀H₁₉₀N₆O₅₉

Exact Mass

Calculate m/z

2539.205179

Sum Composition

Hex(5)-HexNAc(3)-NeuAc(2)-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

BKVJEVRLKKVCOJ-KEBSUCBMSA-N

InChi (Click to copy)

InChI=1S/C110H190N6O59/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-55(131)54(116-68(136)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-156-102-84(147)83(146)92(66(46-125)164-102)169-103-85(148)95(76(139)60(40-119)158-103)170-100-72(114-52(6)129)81(144)90(64(44-123)162-100)166-104-86(149)96(171-101-73(115-53(7)130)82(145)91(65(45-124)163-101)168-106-88(151)98(78(141)62(42-121)160-106)175-110(108(154)155)37-57(133)70(112-50(4)127)94(173-110)75(138)59(135)39-118)79(142)67(165-104)48-157-99-71(113-51(5)128)80(143)89(63(43-122)161-99)167-105-87(150)97(77(140)61(41-120)159-105)174-109(107(152)153)36-56(132)69(111-49(3)126)93(172-109)74(137)58(134)38-117/h32,34,54-67,69-106,117-125,131-135,137-151H,8-31,33,35-48H2,1-7H3,(H,111,126)(H,112,127)(H,113,128)(H,114,129)(H,115,130)(H,116,136)(H,152,153)(H,154,155)/b34-32+/t54-,55+,56-,57-,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,69+,70+,71+,72+,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-,109-,110-/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@]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](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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC