LIPID MAPS

Structure Database (LMSD)

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Common Name

type IV A antigen(d18:1/16:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0502AJ01

Formula

C₈₀H₁₄₃N₃O₃₇

Exact Mass

Calculate m/z

1737.940052

Sum Composition

Hex(4)-HexNAc(2)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

JDGGHBQKYTZEHQ-IGKAHXSBSA-N

InChi (Click to copy)

InChI=1S/C80H143N3O37/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-45(92)44(83-52(93)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)40-107-76-65(104)62(101)68(50(38-88)113-76)115-78-66(105)63(102)69(51(39-89)114-78)116-79-67(106)71(58(97)48(36-86)111-79)118-75-54(82-43(5)91)70(57(96)47(35-85)110-75)117-80-73(120-77-64(103)61(100)55(94)41(3)108-77)72(59(98)49(37-87)112-80)119-74-53(81-42(4)90)60(99)56(95)46(34-84)109-74/h30,32,41,44-51,53-80,84-89,92,94-106H,6-29,31,33-40H2,1-5H3,(H,81,90)(H,82,91)(H,83,93)/b32-30+/t41-,44+,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+,72+,73-,74-,75+,76-,77-,78+,79-,80+/m1/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]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC