LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-3Galβ1-4GlcNAcβ1-3(GlcNAcβ1-6)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601EP08

Formula

C₁₀₃H₁₈₁N₅O₄₇

Exact Mass

Calculate m/z

2240.1927

Sum Composition

Hex(4)-HexNAc(3)-NeuGc-Cer 44:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

PKTMUVITBBCWIN-YKXSMMKBSA-N

InChi (Click to copy)

InChI=1S/C103H181N5O47/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-69(123)107-58(59(120)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-140-98-84(134)83(133)90(67(51-115)147-98)151-99-85(135)92(77(127)63(47-111)143-99)152-96-73(105-56(4)118)81(131)88(65(49-113)145-96)149-100-86(136)93(79(129)68(148-100)54-141-95-72(104-55(3)117)80(130)76(126)62(46-110)142-95)153-97-74(106-57(5)119)82(132)89(66(50-114)146-97)150-101-87(137)94(78(128)64(48-112)144-101)155-103(102(138)139)44-60(121)71(108-70(124)52-116)91(154-103)75(125)61(122)45-109/h20-21,40,42,58-68,71-101,109-116,120-122,125-137H,6-19,22-39,41,43-54H2,1-5H3,(H,104,117)(H,105,118)(H,106,119)(H,107,123)(H,108,124)(H,138,139)/b21-20-,42-40+/t58-,59+,60-,61+,62+,63+,64+,65+,66+,67+,68+,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](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(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC