LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(Galβ1-4GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601EQ03

Formula

C₁₀₃H₁₈₁N₅O₅₂

Exact Mass

Calculate m/z

2320.167275

Sum Composition

Hex(5)-HexNAc(3)-NeuGc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

NBLJRIBVVSVVOB-KYWRKTCLSA-N

InChi (Click to copy)

InChI=1S/C103H181N5O52/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-65(124)107-53(54(121)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)48-143-97-82(137)80(135)89(63(46-116)151-97)156-99-83(138)91(73(128)58(41-111)146-99)157-95-69(105-51(4)119)77(132)87(61(44-114)149-95)154-100-84(139)92(75(130)64(152-100)49-144-94-68(104-50(3)118)76(131)86(60(43-113)148-94)153-98-81(136)79(134)72(127)57(40-110)145-98)158-96-70(106-52(5)120)78(133)88(62(45-115)150-96)155-101-85(140)93(74(129)59(42-112)147-101)160-103(102(141)142)38-55(122)67(108-66(125)47-117)90(159-103)71(126)56(123)39-109/h34,36,53-64,67-101,109-117,121-123,126-140H,6-33,35,37-49H2,1-5H3,(H,104,118)(H,105,119)(H,106,120)(H,107,124)(H,108,125)(H,141,142)/b36-34+/t53-,54+,55-,56+,57+,58+,59+,60+,61+,62+,63+,64+,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-,103-/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]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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)CO)[C@@H](O)C7)C(O)=O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC