LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0504BF04

Formula

C₁₀₂H₁₈₁N₅O₄₇

Exact Mass

Calculate m/z

2228.1927

Sum Composition

Hex(4)-HexNAc(4)-Fuc-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DPDUTDDGKUPIKJ-VSRPCSSWSA-N

InChi (Click to copy)

InChI=1S/C102H181N5O47/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-66(120)107-56(57(119)40-38-36-34-32-30-28-21-19-17-15-13-11-9-2)49-137-98-84(134)82(132)87(64(48-114)146-98)148-100-85(135)90(76(126)62(46-112)144-100)151-96-69(105-54(6)117)88(74(124)60(44-110)142-96)149-101-86(136)91(78(128)65(147-101)50-138-94-67(103-52(4)115)79(129)72(122)58(42-108)140-94)152-97-70(106-55(7)118)89(75(125)61(45-111)143-97)150-102-93(154-99-83(133)81(131)71(121)51(3)139-99)92(77(127)63(47-113)145-102)153-95-68(104-53(5)116)80(130)73(123)59(43-109)141-95/h38,40,51,56-65,67-102,108-114,119,121-136H,8-37,39,41-50H2,1-7H3,(H,103,115)(H,104,116)(H,105,117)(H,106,118)(H,107,120)/b40-38+/t51-,56+,57-,58-,59-,60-,61-,62-,63-,64-,65-,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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC