LIPID MAPS

Structure Database (LMSD)

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Systematic Name

GalNAcα1-3GalNAcβ1-3Galα1-3(NeuAcα2-3(GalNAcβ1-4)Galβ1-4GlcNAcβ1-6)Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601GO02

Formula

C₁₀₃H₁₈₀N₆O₅₁

Exact Mass

Calculate m/z

2317.167609

Sum Composition

Hex(4)-HexNAc(4)-NeuAc-Cer 36:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

DCNDZNXTXDYSHN-KGCGGRMESA-N

InChi (Click to copy)

InChI=1S/C103H180N6O51/c1-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-66(126)109-54(55(123)36-34-32-30-28-26-24-21-19-17-15-13-11-9-2)47-143-98-82(137)81(136)87(63(45-116)150-98)154-100-84(139)92(158-99-83(138)91(76(131)61(43-114)148-99)157-97-71(108-53(7)122)89(75(130)60(42-113)147-97)156-96-69(106-51(5)120)79(134)74(129)59(41-112)146-96)77(132)65(152-100)48-144-94-70(107-52(6)121)80(135)86(62(44-115)149-94)153-101-85(140)93(88(64(46-117)151-101)155-95-68(105-50(4)119)78(133)73(128)58(40-111)145-95)160-103(102(141)142)38-56(124)67(104-49(3)118)90(159-103)72(127)57(125)39-110/h34,36,54-65,67-101,110-117,123-125,127-140H,8-33,35,37-48H2,1-7H3,(H,104,118)(H,105,119)(H,106,120)(H,107,121)(H,108,122)(H,109,126)(H,141,142)/b36-34+/t54-,55+,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-,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]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H](O[C@]5(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C5)C(O)=O)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[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](O)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(=O)C)[C@H]4NC(=O)C)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC