LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(Galβ1-3GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504BG01

Formula

C₁₀₂H₁₇₉N₅O₅₂

Exact Mass

Calculate m/z

2306.151625

Sum Composition

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

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

KVIVIYLLHIDEQK-LNTCELOPSA-N

InChi (Click to copy)

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