LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0601FK02

Formula

C₁₀₁H₁₇₇N₅O₅₁

Exact Mass

Calculate m/z

2276.14106

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

MPADCJLSWNVIHI-KDDRTSSQSA-N

InChi (Click to copy)

InChI=1S/C101H177N5O51/c1-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-64(123)106-52(53(120)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)47-140-95-78(133)77(132)86(63(46-115)148-95)152-98-81(136)90(72(127)58(41-110)143-98)155-93-67(104-50(5)118)75(130)84(61(44-113)146-93)150-96-79(134)88(70(125)56(39-108)141-96)153-92-66(103-49(4)117)74(129)83(60(43-112)145-92)149-97-80(135)89(71(126)57(40-109)142-97)154-94-68(105-51(6)119)76(131)85(62(45-114)147-94)151-99-82(137)91(73(128)59(42-111)144-99)157-101(100(138)139)37-54(121)65(102-48(3)116)87(156-101)69(124)55(122)38-107/h33,35,52-63,65-99,107-115,120-122,124-137H,7-32,34,36-47H2,1-6H3,(H,102,116)(H,103,117)(H,104,118)(H,105,119)(H,106,123)(H,138,139)/b35-33+/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-,95+,96-,97-,98-,99-,101-/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](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@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O[C@]9(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C9)C(O)=O)[C@H]8O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC