LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3(GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505CQ02

Formula

C₁₁₀H₁₉₃N₅O₅₆

Exact Mass

Calculate m/z

2480.240835

Sum Composition

Hex(5)-HexNAc(4)-Fuc(2)-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DTDKKXNFHXHIAC-CBNHEMDZSA-N

InChi (Click to copy)

InChI=1S/C110H193N5O56/c1-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-66(129)115-55(56(128)37-35-33-31-29-27-25-22-20-18-16-14-12-10-2)47-150-104-88(147)85(144)94(64(46-123)161-104)164-107-89(148)95(75(134)59(41-118)155-107)167-102-69(113-53(7)126)80(139)91(62(44-121)159-102)163-108-90(149)96(168-103-70(114-54(8)127)81(140)93(63(45-122)160-103)165-109-98(84(143)74(133)58(40-117)156-109)170-105-86(145)82(141)71(130)49(3)152-105)77(136)65(162-108)48-151-100-68(112-52(6)125)79(138)92(61(43-120)158-100)166-110-99(171-106-87(146)83(142)72(131)50(4)153-106)97(76(135)60(42-119)157-110)169-101-67(111-51(5)124)78(137)73(132)57(39-116)154-101/h35,37,49-50,55-65,67-110,116-123,128,130-149H,9-34,36,38-48H2,1-8H3,(H,111,124)(H,112,125)(H,113,126)(H,114,127)(H,115,129)/b37-35+/t49-,50-,55+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,67-,68-,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+,108+,109+,110+/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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@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]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC