LIPID MAPS

Structure Database (LMSD)

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Systematic Name

NeuGcα2-8NeuGcα2-3Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601AG03

Formula

C₉₂H₁₆₂N₄O₄₆

Exact Mass

Calculate m/z

2059.046036

Sum Composition

Hex(4)-HexNAc-NeuGc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

MBHVOEYSGCVKDK-LXGXSVMNSA-N

InChi (Click to copy)

InChI=1S/C92H162N4O46/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-31-33-35-60(111)94-49(50(107)34-32-30-28-26-24-22-17-15-13-11-9-7-5-2)47-129-85-73(121)71(119)77(58(43-102)133-85)135-86-74(122)72(120)78(59(44-103)134-86)136-87-75(123)82(68(116)55(40-99)131-87)138-84-65(93-48(3)106)79(67(115)54(39-98)130-84)137-88-76(124)83(69(117)56(41-100)132-88)142-92(90(127)128)37-52(109)64(96-62(113)46-105)81(141-92)70(118)57(42-101)139-91(89(125)126)36-51(108)63(95-61(112)45-104)80(140-91)66(114)53(110)38-97/h32,34,49-59,63-88,97-105,107-110,114-124H,4-31,33,35-47H2,1-3H3,(H,93,106)(H,94,111)(H,95,112)(H,96,113)(H,125,126)(H,127,128)/b34-32+/t49-,50+,51-,52-,53+,54+,55+,56+,57+,58+,59+,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-,91+,92-/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@H](O)[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](O[C@]6(O[C@@]([H])([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)CO)[C@H](NC(=O)CO)[C@@H](O)C6)C(O)=O)[C@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC