LIPID MAPS

Structure Database (LMSD)

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Common Name

GM1alpha(d18:1/26:0)

Systematic Name

Galβ1-3(NeuAcα2-6)GalNAcβ1-4Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0601BM06

Formula

C₈₁H₁₄₇N₃O₃₁

Exact Mass

Calculate m/z

1658.001862

Sum Composition

Hex(3)-HexNAc-NeuAc-Cer 44:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

VYRVNIVTSOGVPM-VPWLDKTISA-N

InChi (Click to copy)

InChI=1S/C81H147N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-60(94)84-52(53(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-106-77-70(102)67(99)73(57(46-87)109-77)113-79-71(103)68(100)72(58(47-88)110-79)112-76-62(83-51(4)90)74(114-78-69(101)66(98)64(96)56(45-86)108-78)65(97)59(111-76)49-107-81(80(104)105)43-54(92)61(82-50(3)89)75(115-81)63(95)55(93)44-85/h39,41,52-59,61-79,85-88,91-93,95-103H,5-38,40,42-49H2,1-4H3,(H,82,89)(H,83,90)(H,84,94)(H,104,105)/b41-39+/t52-,53+,54-,55+,56+,57+,58+,59+,61+,62+,63+,64-,65-,66-,67+,68+,69+,70+,71+,72-,73+,74+,75+,76-,77+,78-,79-,81+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC