LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcα1-3(Fucα1-2Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601FP03

Formula

C₁₀₉H₁₉₁N₅O₅₅

Exact Mass

Calculate m/z

2450.23027

Sum Composition

Hex(5)-HexNAc(3)-Fuc-NeuAc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

JWDUEJZDXBPZRY-TUSQFDPPSA-N

InChi (Click to copy)

InChI=1S/C109H191N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-68(130)114-56(57(127)38-36-34-32-30-28-26-21-19-17-15-13-11-9-2)49-150-102-86(144)84(142)93(66(48-122)159-102)163-104-87(145)95(76(134)61(43-117)153-104)165-100-71(112-54(6)125)80(138)90(64(46-120)157-100)161-105-88(146)96(78(136)67(160-105)50-151-99-70(111-53(5)124)79(137)92(63(45-119)156-99)164-107-98(83(141)75(133)60(42-116)155-107)167-103-85(143)82(140)73(131)51(3)152-103)166-101-72(113-55(7)126)81(139)91(65(47-121)158-101)162-106-89(147)97(77(135)62(44-118)154-106)169-109(108(148)149)40-58(128)69(110-52(4)123)94(168-109)74(132)59(129)41-115/h36,38,51,56-67,69-107,115-122,127-129,131-147H,8-35,37,39-50H2,1-7H3,(H,110,123)(H,111,124)(H,112,125)(H,113,126)(H,114,130)(H,148,149)/b38-36+/t51-,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+,107+,109+/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]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@]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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC