LIPID MAPS

Structure Database (LMSD)

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Common Name

GM1alpha(d18:1/18:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0601BM02

Formula

C₇₃H₁₃₁N₃O₃₁

Exact Mass

Calculate m/z

1545.876662

Sum Composition

Hex(3)-HexNAc-NeuAc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

AJAAIRDFDICEMQ-RBRFAFJDSA-N

InChi (Click to copy)

InChI=1S/C73H131N3O31/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(86)76-44(45(83)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-98-69-62(94)59(91)65(49(38-79)101-69)105-71-63(95)60(92)64(50(39-80)102-71)104-68-54(75-43(4)82)66(106-70-61(93)58(90)56(88)48(37-78)100-70)57(89)51(103-68)41-99-73(72(96)97)35-46(84)53(74-42(3)81)67(107-73)55(87)47(85)36-77/h31,33,44-51,53-71,77-80,83-85,87-95H,5-30,32,34-41H2,1-4H3,(H,74,81)(H,75,82)(H,76,86)(H,96,97)/b33-31+/t44-,45+,46-,47+,48+,49+,50+,51+,53+,54+,55+,56-,57-,58-,59+,60+,61+,62+,63+,64-,65+,66+,67+,68-,69+,70-,71-,73+/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](CO[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](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(=O)C)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC