LIPID MAPS

Structure Database (LMSD)

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Systematic Name

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

Synonyms

LM ID

LMSP0601ER02

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)

AHLUBMBPSCRZCR-WLIOGKIPSA-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(121)106-52(53(118)35-33-31-29-27-25-23-20-18-16-14-12-10-8-2)45-140-95-82(135)79(132)88(61(44-113)148-95)154-98-83(136)90(72(125)57(40-109)144-98)155-93-68(105-51(6)117)76(129)87(60(43-112)147-93)153-99-84(137)91(73(126)62(149-99)46-141-92-66(103-49(4)115)74(127)85(58(41-110)145-92)151-96-80(133)77(130)70(123)56(39-108)143-96)156-94-67(104-50(5)116)75(128)86(59(42-111)146-94)152-97-81(134)78(131)71(124)63(150-97)47-142-101(100(138)139)37-54(119)65(102-48(3)114)89(157-101)69(122)55(120)38-107/h33,35,52-63,65-99,107-113,118-120,122-137H,7-32,34,36-47H2,1-6H3,(H,102,114)(H,103,115)(H,104,116)(H,105,117)(H,106,121)(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]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@]7(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C7)C(O)=O)[C@H](O)[C@H](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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC