LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

GT1ba(d18:1/16:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4(NeuGcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0601CF01

Formula

C₉₃H₁₆₁N₅O₄₈

Exact Mass

Calculate m/z

2116.031115

Sum Composition

Hex(3)-HexNAc-NeuAc(2)-NeuGc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

CFFSRVKMJKOTSD-KVZIMYJKSA-N

InChi (Click to copy)

InChI=1S/C93H161N5O48/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-50(109)49(97-61(115)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)44-133-85-75(125)73(123)77(58(41-103)136-85)139-87-76(126)83(146-93(90(131)132)36-52(111)64(95-47(4)107)82(145-93)70(120)57(40-102)142-92(89(129)130)35-53(112)65(98-62(116)43-105)81(144-92)68(118)55(114)38-100)78(59(42-104)137-87)140-84-66(96-48(5)108)79(141-86-74(124)72(122)69(119)56(39-101)135-86)71(121)60(138-84)45-134-91(88(127)128)34-51(110)63(94-46(3)106)80(143-91)67(117)54(113)37-99/h30,32,49-60,63-87,99-105,109-114,117-126H,6-29,31,33-45H2,1-5H3,(H,94,106)(H,95,107)(H,96,108)(H,97,115)(H,98,116)(H,127,128)(H,129,130)(H,131,132)/b32-30+/t49-,50+,51-,52-,53-,54+,55+,56+,57+,58+,59+,60+,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-,91+,92+,93-/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC