LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1b(d18:1/22:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601BW04

Formula

C₉₉H₁₇₃N₅O₄₈

Exact Mass

Calculate m/z

2200.125015

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-NeuGc-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)

XGDOUYYCRIGYHC-ZJCRGTAMSA-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(122)103-55(56(116)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)51-139-91-79(130)78(129)82(65(48-110)142-91)144-93-81(132)89(152-99(96(137)138)42-59(119)71(104-68(123)50-112)87(150-99)77(128)64(47-109)147-97(94(133)134)40-57(117)69(100-52(3)113)85(148-97)73(124)60(120)43-105)83(66(49-111)143-93)145-90-72(102-54(5)115)84(75(126)62(45-107)140-90)146-92-80(131)88(76(127)63(46-108)141-92)151-98(95(135)136)41-58(118)70(101-53(4)114)86(149-98)74(125)61(121)44-106/h36,38,55-66,69-93,105-112,116-121,124-132H,6-35,37,39-51H2,1-5H3,(H,100,113)(H,101,114)(H,102,115)(H,103,122)(H,104,123)(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@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[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)CO)[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