LIPID MAPS

Structure Database (LMSD)

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Systematic Name

Galα1-3Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601CL03

Formula

C₉₈H₁₇₂N₄O₄₉

Exact Mass

Calculate m/z

2189.109031

Sum Composition

Hex(5)-HexNAc-NeuAc(2)-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)

HCLATWVASFIPNY-FMPJNGFXSA-N

InChi (Click to copy)

InChI=1S/C98H172N4O49/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-64(118)102-52(53(114)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)48-136-90-77(128)75(126)81(62(46-109)141-90)143-94-80(131)88(151-98(96(134)135)39-55(116)66(100-50(4)112)85(150-98)73(124)61(45-108)148-97(95(132)133)38-54(115)65(99-49(3)111)84(149-97)68(119)56(117)40-103)82(63(47-110)142-94)144-89-67(101-51(5)113)83(70(121)58(42-105)137-89)145-92-78(129)87(72(123)59(43-106)139-92)147-93-79(130)86(71(122)60(44-107)140-93)146-91-76(127)74(125)69(120)57(41-104)138-91/h34,36,52-63,65-94,103-110,114-117,119-131H,6-33,35,37-48H2,1-5H3,(H,99,111)(H,100,112)(H,101,113)(H,102,118)(H,132,133)(H,134,135)/b36-34+/t52-,53+,54-,55-,56+,57+,58+,59+,60+,61+,62+,63+,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-,97+,98-/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]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O5)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC