LIPID MAPS

Structure Database (LMSD)

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Common Name

GD2(d18:1/20:0)

Systematic Name

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

Synonyms

LM ID

LMSP0601AN03

Formula

C₈₀H₁₄₂N₄O₃₄

Exact Mass

Calculate m/z

1702.950556

Sum Composition

Hex(2)-HexNAc-NeuAc(2)-Cer 38:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

ONUDHQSSNJFFIP-FMYKVHEYSA-N

InChi (Click to copy)

InChI=1S/C80H142N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(97)84-49(50(93)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-109-75-67(103)66(102)69(56(43-88)111-75)113-76-68(104)73(70(57(44-89)112-76)114-74-61(83-48(5)92)65(101)63(99)54(41-86)110-74)118-80(78(107)108)39-52(95)60(82-47(4)91)72(117-80)64(100)55(42-87)115-79(77(105)106)38-51(94)59(81-46(3)90)71(116-79)62(98)53(96)40-85/h34,36,49-57,59-76,85-89,93-96,98-104H,6-33,35,37-45H2,1-5H3,(H,81,90)(H,82,91)(H,83,92)(H,84,97)(H,105,106)(H,107,108)/b36-34+/t49-,50+,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-,79+,80-/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)O)CO)[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)C)[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