LIPID MAPS

Structure Database (LMSD)

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Common Name

type I A antigen(d18:1/26:1(17Z))

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))

Synonyms

LM ID

LMSP0504AF08

Formula

C₈₄H₁₅₁N₃O₃₂

Exact Mass

Calculate m/z

1714.028077

Sum Composition

Hex(3)-HexNAc(2)-Fuc-Cer 44:2;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

HETRMGCJFZWGJC-MDKWRKMISA-N

InChi (Click to copy)

InChI=1S/C84H151N3O32/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-60(96)87-53(54(95)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)49-108-81-72(106)70(104)74(59(48-92)114-81)115-83-73(107)76(66(100)57(46-90)112-83)117-80-62(86-52(5)94)75(65(99)56(45-89)111-80)116-84-78(119-82-71(105)69(103)63(97)50(3)109-82)77(67(101)58(47-91)113-84)118-79-61(85-51(4)93)68(102)64(98)55(44-88)110-79/h20-21,40,42,50,53-59,61-84,88-92,95,97-107H,6-19,22-39,41,43-49H2,1-5H3,(H,85,93)(H,86,94)(H,87,96)/b21-20-,42-40+/t50-,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-,80+,81-,82-,83+,84+/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](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]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC