LIPID MAPS

Structure Database (LMSD)

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Common Name

GM1(d18:1/24:0)

Systematic Name

Galβ1-3GalNAcβ1-4(NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0601AP05

Formula

C₇₉H₁₄₃N₃O₃₁

Exact Mass

Calculate m/z

1629.970562

Sum Composition

Hex(3)-HexNAc-NeuAc-Cer 42:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

BQYSWDAYQYMAJC-RJZQPNLKSA-N

InChi (Click to copy)

InChI=1S/C79H143N3O31/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-58(93)82-50(51(90)39-37-35-33-31-29-27-18-16-14-12-10-8-6-2)47-104-75-67(100)65(98)69(56(45-86)107-75)109-77-68(101)73(113-79(78(102)103)41-52(91)59(80-48(3)88)72(112-79)61(94)53(92)42-83)70(57(46-87)108-77)110-74-60(81-49(4)89)71(63(96)55(44-85)105-74)111-76-66(99)64(97)62(95)54(43-84)106-76/h37,39,50-57,59-77,83-87,90-92,94-101H,5-36,38,40-47H2,1-4H3,(H,80,88)(H,81,89)(H,82,93)(H,102,103)/b39-37+/t50-,51+,52-,53+,54+,55+,56+,57+,59+,60+,61+,62-,63-,64-,65+,66+,67+,68+,69+,70-,71+,72+,73+,74-,75+,76-,77-,79-/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@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@]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]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC