LIPID MAPS

Structure Database (LMSD)

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Common Name

Gal-GD1b(d18:1/26:1(17Z))

Systematic Name

Galα1-3Galβ1-3GalNAcβ1-4(NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0601BH08

Formula

C₉₈H₁₇₂N₄O₄₄

Exact Mass

Calculate m/z

2109.134456

Sum Composition

Hex(4)-HexNAc-NeuAc(2)-Cer 44:2;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

CTFGKEVUBPSFQK-XUJDZVGESA-N

InChi (Click to copy)

InChI=1S/C98H172N4O44/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-68(117)102-57(58(113)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)53-133-91-80(126)78(124)83(66(51-108)137-91)139-94-82(128)89(146-98(96(131)132)45-60(115)70(100-55(4)111)87(145-98)76(122)65(50-107)143-97(95(129)130)44-59(114)69(99-54(3)110)86(144-97)72(118)61(116)46-103)84(67(52-109)138-94)140-90-71(101-56(5)112)85(74(120)63(48-105)134-90)141-93-81(127)88(75(121)64(49-106)136-93)142-92-79(125)77(123)73(119)62(47-104)135-92/h20-21,40,42,57-67,69-94,103-109,113-116,118-128H,6-19,22-39,41,43-53H2,1-5H3,(H,99,110)(H,100,111)(H,101,112)(H,102,117)(H,129,130)(H,131,132)/b21-20-,42-40+/t57-,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-,94-,97+,98-/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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O4)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC