LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuAcα2-8NeuAcα2-8NeuAcα2-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601ET04

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

Main

Classification

String Representations

InChiKey (Click to copy)

NXIZBKKPECWFKC-CYJGDTSMSA-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(116)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)51-138-91-80(129)79(128)84(67(50-111)142-91)144-92-81(130)88(74(123)62(45-106)139-92)145-90-72(103-55(6)115)78(127)83(66(49-110)141-90)143-93-82(131)89(75(124)63(46-107)140-93)151-99(96(136)137)43-60(119)71(102-54(5)114)87(150-99)77(126)65(48-109)147-98(95(134)135)42-59(118)70(101-53(4)113)86(149-98)76(125)64(47-108)146-97(94(132)133)41-58(117)69(100-52(3)112)85(148-97)73(122)61(120)44-105/h37,39,56-67,69-93,105-111,116-120,122-131H,7-36,38,40-51H2,1-6H3,(H,100,112)(H,101,113)(H,102,114)(H,103,115)(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]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O[C@H]1[C@H](NC(C)=O)[C@@H](O)[C@H]([C@@H](CO)O1)O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O[C@]1(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O[C@]2(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@H](O[C@]3(C(=O)O)C[C@@H]([C@H]([C@]([C@@H]([C@@H](CO)O)O)(O3)[H])NC(C)=O)O)CO)O)(O2)[H])NC(C)=O)O)O)(O1)[H])NC(C)=O)O)O)CO)O)O)O)([H])(NC(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC