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(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0505EC07

Formula

C₁₁₄H₂₀₀N₄O₅₆

Exact Mass

Calculate m/z

2521.292536

Sum Composition

Hex(6)-HexNAc(3)-Fuc(2)-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)

AKRXNIVRRGBSLU-LWNYKHHRSA-N

InChi (Click to copy)

InChI=1S/C114H200N4O56/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-70(131)118-59(60(130)42-40-38-36-34-32-30-21-19-17-15-13-11-9-2)52-153-107-92(150)88(146)98(68(51-126)164-107)167-111-93(151)99(78(136)63(46-121)158-111)170-105-72(116-57(6)128)82(140)95(66(49-124)162-105)166-112-94(152)100(171-106-73(117-58(7)129)83(141)97(67(50-125)163-106)168-113-102(87(145)77(135)62(45-120)159-113)173-108-89(147)84(142)74(132)54(3)155-108)80(138)69(165-112)53-154-104-71(115-56(5)127)81(139)96(65(48-123)161-104)169-114-103(174-109-90(148)85(143)75(133)55(4)156-109)101(79(137)64(47-122)160-114)172-110-91(149)86(144)76(134)61(44-119)157-110/h22-23,40,42,54-55,59-69,71-114,119-126,130,132-152H,8-21,24-39,41,43-53H2,1-7H3,(H,115,127)(H,116,128)(H,117,129)(H,118,131)/b23-22-,42-40+/t54-,55-,59+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,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+,113+,114+/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(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC