LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-3Galβ1-3(NeuAcα2-8NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601CS04

Formula

C₉₉H₁₇₃N₅O₄₇

Exact Mass

Calculate m/z

2184.1301

Sum Composition

Hex(3)-HexNAc-NeuAc(3)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ROSARLFQBDWSEG-NZTJSZLTSA-N

InChi (Click to copy)

InChI=1S/C99H173N5O47/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-68(121)104-56(57(115)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)50-138-91-80(129)78(127)84(65(48-109)141-91)145-92-81(130)79(128)83(66(49-110)142-92)144-90-72(103-55(6)114)85(146-93-82(131)89(75(124)63(46-107)140-93)151-99(96(136)137)43-60(118)70(101-53(4)112)87(150-99)74(123)62(120)45-106)77(126)67(143-90)51-139-97(94(132)133)41-58(116)71(102-54(5)113)88(148-97)76(125)64(47-108)147-98(95(134)135)42-59(117)69(100-52(3)111)86(149-98)73(122)61(119)44-105/h37,39,56-67,69-93,105-110,115-120,122-131H,7-36,38,40-51H2,1-6H3,(H,100,111)(H,101,112)(H,102,113)(H,103,114)(H,104,121)(H,132,133)(H,134,135)(H,136,137)/b39-37+/t56-,57+,58-,59-,60-,61+,62+,63+,64+,65+,66+,67+,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-,97+,98+,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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC