LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/24:1(15Z))

Synonyms

LM ID

LMSP0601CS07

Formula

C₁₀₁H₁₇₅N₅O₄₇

Exact Mass

Calculate m/z

2210.14575

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 42:2;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

UIHVLXYRLAHXCR-WQCVENPQSA-N

InChi (Click to copy)

InChI=1S/C101H175N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-70(123)106-58(59(117)41-39-37-35-33-31-29-20-18-16-14-12-10-8-2)52-140-93-82(131)80(129)86(67(50-111)143-93)147-94-83(132)81(130)85(68(51-112)144-94)146-92-74(105-57(6)116)87(148-95-84(133)91(77(126)65(48-109)142-95)153-101(98(138)139)45-62(120)72(103-55(4)114)89(152-101)76(125)64(122)47-108)79(128)69(145-92)53-141-99(96(134)135)43-60(118)73(104-56(5)115)90(150-99)78(127)66(49-110)149-100(97(136)137)44-61(119)71(102-54(3)113)88(151-100)75(124)63(121)46-107/h21-22,39,41,58-69,71-95,107-112,117-122,124-133H,7-20,23-38,40,42-53H2,1-6H3,(H,102,113)(H,103,114)(H,104,115)(H,105,116)(H,106,123)(H,134,135)(H,136,137)(H,138,139)/b22-21-,41-39+/t58-,59+,60-,61-,62-,63+,64+,65+,66+,67+,68+,69+,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-,99+,100+,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]3O[C@H](CO[C@]4(O[C@@]([H])([C@H](O)[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)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[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]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC