LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505CT01

Formula

C₁₀₂H₁₇₉N₅O₅₂

Exact Mass

Calculate m/z

2306.151625

Sum Composition

Hex(5)-HexNAc(4)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QWZYXQASNSSSFM-ZCEQGGMCSA-N

InChi (Click to copy)

InChI=1S/C102H179N5O52/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-52(121)51(107-62(122)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)45-140-97-80(136)78(134)87(61(44-116)150-97)153-101-83(139)90(71(127)56(39-111)145-101)157-95-65(105-49(6)119)75(131)85(59(42-114)148-95)151-99-81(137)88(69(125)54(37-109)143-99)155-94-64(104-48(5)118)74(130)84(58(41-113)147-94)152-100-82(138)89(70(126)55(38-110)144-100)156-96-66(106-50(7)120)76(132)86(60(43-115)149-96)154-102-92(159-98-79(135)77(133)67(123)46(3)141-98)91(72(128)57(40-112)146-102)158-93-63(103-47(4)117)73(129)68(124)53(36-108)142-93/h32,34,46,51-61,63-102,108-116,121,123-139H,8-31,33,35-45H2,1-7H3,(H,103,117)(H,104,118)(H,105,119)(H,106,120)(H,107,122)/b34-32+/t46-,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,63-,64-,65-,66-,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+/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](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]8O[C@H](CO)[C@H](O)[C@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9NC(=O)C)[C@H]8O[C@H]8O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC