LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601FK01

Formula

C₉₉H₁₇₃N₅O₅₁

Exact Mass

Calculate m/z

2248.10976

Sum Composition

Hex(5)-HexNAc(3)-NeuAc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ILQGXHMPZZFSQN-WVMWCWIWSA-N

InChi (Click to copy)

InChI=1S/C99H173N5O51/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-51(118)50(104-62(121)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)45-138-93-76(131)75(130)84(61(44-113)146-93)150-96-79(134)88(70(125)56(39-108)141-96)153-91-65(102-48(5)116)73(128)82(59(42-111)144-91)148-94-77(132)86(68(123)54(37-106)139-94)151-90-64(101-47(4)115)72(127)81(58(41-110)143-90)147-95-78(133)87(69(124)55(38-107)140-95)152-92-66(103-49(6)117)74(129)83(60(43-112)145-92)149-97-80(135)89(71(126)57(40-109)142-97)155-99(98(136)137)35-52(119)63(100-46(3)114)85(154-99)67(122)53(120)36-105/h31,33,50-61,63-97,105-113,118-120,122-135H,7-30,32,34-45H2,1-6H3,(H,100,114)(H,101,115)(H,102,116)(H,103,117)(H,104,121)(H,136,137)/b33-31+/t50-,51+,52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,63+,64+,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-,99-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC