LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3(Galx1-3(Fucα1-2)Galβ1-4GlcNAcβ1-6}Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601FC04

Formula

C₁₁₁H₁₉₅N₅O₅₅

Exact Mass

Calculate m/z

2478.26157

Sum Composition

Hex(4)-HexNAc(3)-Fuc-NeuAc-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)

APXGYCZUSWZOLG-MKTYDTNJSA-N

InChi (Click to copy)

InChI=1S/C111H195N5O55/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-70(132)116-58(59(129)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)51-152-104-89(147)86(144)95(68(50-124)161-104)165-107-90(148)97(78(136)62(44-118)155-107)167-102-73(114-56(6)127)82(140)92(66(48-122)159-102)163-106-88(146)85(143)77(135)69(162-106)52-153-101-72(113-55(5)126)81(139)94(65(47-121)158-101)166-109-100(169-105-87(145)84(142)75(133)53(3)154-105)99(80(138)64(46-120)157-109)168-103-74(115-57(7)128)83(141)93(67(49-123)160-103)164-108-91(149)98(79(137)63(45-119)156-108)171-111(110(150)151)42-60(130)71(112-54(4)125)96(170-111)76(134)61(131)43-117/h38,40,53,58-69,71-109,117-124,129-131,133-149H,8-37,39,41-52H2,1-7H3,(H,112,125)(H,113,126)(H,114,127)(H,115,128)(H,116,132)(H,150,151)/b40-38+/t53-,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-,111-/m0/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]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(C)=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]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC