LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galβ1-4GlcNAcβ1-3(Fucα1-2(Galα1-3)Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0505ED05

Formula

C₁₁₄H₂₀₂N₄O₅₇

Exact Mass

Calculate m/z

2539.303101

Sum Composition

Hex(7)-HexNAc(3)-Fuc-Cer 42:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

GSZWBFMWZOXCOQ-NKKGEUPISA-N

InChi (Click to copy)

InChI=1S/C114H202N4O57/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(132)118-58(59(131)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-154-107-91(150)87(146)98(68(51-127)165-107)169-112-92(151)99(77(136)62(45-121)160-112)171-105-72(116-56(5)129)83(142)96(67(50-126)163-105)168-113-94(153)101(172-106-73(117-57(6)130)82(141)95(66(49-125)164-106)167-111-93(152)100(78(137)63(46-122)159-111)173-109-89(148)85(144)75(134)60(43-119)157-109)80(139)69(166-113)53-155-104-71(115-55(4)128)81(140)97(65(48-124)162-104)170-114-103(175-108-88(147)84(143)74(133)54(3)156-108)102(79(138)64(47-123)161-114)174-110-90(149)86(145)76(135)61(44-120)158-110/h39,41,54,58-69,71-114,119-127,131,133-153H,7-38,40,42-53H2,1-6H3,(H,115,128)(H,116,129)(H,117,130)(H,118,132)/b41-39+/t54-,58+,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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[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(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC