LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Fucα1-2Galβ1-4GlcNAcβ1-3(Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505EC04

Formula

C₁₁₂H₁₉₈N₄O₅₆

Exact Mass

Calculate m/z

2495.276886

Sum Composition

Hex(6)-HexNAc(3)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DORUYCZHQUEHNU-XKLWWEAZSA-N

InChi (Click to copy)

InChI=1S/C112H198N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-68(129)116-57(58(128)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)50-151-105-90(148)86(144)96(66(49-124)162-105)165-109-91(149)97(76(134)61(44-119)156-109)168-103-70(114-55(6)126)80(138)93(64(47-122)160-103)164-110-92(150)98(169-104-71(115-56(7)127)81(139)95(65(48-123)161-104)166-111-100(85(143)75(133)60(43-118)157-111)171-106-87(145)82(140)72(130)52(3)153-106)78(136)67(163-110)51-152-102-69(113-54(5)125)79(137)94(63(46-121)159-102)167-112-101(172-107-88(146)83(141)73(131)53(4)154-107)99(77(135)62(45-120)158-112)170-108-89(147)84(142)74(132)59(42-117)155-108/h38,40,52-53,57-67,69-112,117-124,128,130-150H,8-37,39,41-51H2,1-7H3,(H,113,125)(H,114,126)(H,115,127)(H,116,129)/b40-38+/t52-,53-,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-,108-,109+,110+,111+,112+/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]7O)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC