LIPID MAPS

Structure Database (LMSD)

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Common Name

GT1ba(d18:1/20:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuGcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0601CF03

Formula

C₉₇H₁₆₉N₅O₄₈

Exact Mass

Calculate m/z

2172.093715

Sum Composition

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

XWAGUEHCGFKIGW-QUKWGRQPSA-N

InChi (Click to copy)

InChI=1S/C97H169N5O48/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-65(119)101-53(54(113)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)48-137-89-79(129)77(127)81(62(45-107)140-89)143-91-80(130)87(150-97(94(135)136)40-56(115)68(99-51(4)111)86(149-97)74(124)61(44-106)146-96(93(133)134)39-57(116)69(102-66(120)47-109)85(148-96)72(122)59(118)42-104)82(63(46-108)141-91)144-88-70(100-52(5)112)83(145-90-78(128)76(126)73(123)60(43-105)139-90)75(125)64(142-88)49-138-95(92(131)132)38-55(114)67(98-50(3)110)84(147-95)71(121)58(117)41-103/h34,36,53-64,67-91,103-109,113-118,121-130H,6-33,35,37-49H2,1-5H3,(H,98,110)(H,99,111)(H,100,112)(H,101,119)(H,102,120)(H,131,132)(H,133,134)(H,135,136)/b36-34+/t53-,54+,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,67+,68+,69+,70+,71+,72+,73-,74+,75-,76-,77+,78+,79+,80+,81+,82-,83+,84+,85+,86+,87+,88-,89+,90-,91-,95+,96+,97-/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC