LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1ba(d18:1/22:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuGcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0601CF04

Formula

C₉₉H₁₇₃N₅O₄₈

Exact Mass

Calculate m/z

2200.125015

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-NeuGc-Cer 40:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

QJPVZBDXDDRNQZ-FUMHVYEBSA-N

InChi (Click to copy)

InChI=1S/C99H173N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-67(121)103-55(56(115)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)50-139-91-81(131)79(129)83(64(47-109)142-91)145-93-82(132)89(152-99(96(137)138)42-58(117)70(101-53(4)113)88(151-99)76(126)63(46-108)148-98(95(135)136)41-59(118)71(104-68(122)49-111)87(150-98)74(124)61(120)44-106)84(65(48-110)143-93)146-90-72(102-54(5)114)85(147-92-80(130)78(128)75(125)62(45-107)141-92)77(127)66(144-90)51-140-97(94(133)134)40-57(116)69(100-52(3)112)86(149-97)73(123)60(119)43-105/h36,38,55-66,69-93,105-111,115-120,123-132H,6-35,37,39-51H2,1-5H3,(H,100,112)(H,101,113)(H,102,114)(H,103,121)(H,104,122)(H,133,134)(H,135,136)(H,137,138)/b38-36+/t55-,56+,57-,58-,59-,60+,61+,62+,63+,64+,65+,66+,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]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](CO)O3)O)CO[C@]3(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[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)CO)[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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC