LIPID MAPS

Structure Database (LMSD)

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Common Name

type I A antigen(d18:1/18:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0504AF02

Formula

C₇₆H₁₃₇N₃O₃₂

Exact Mass

Calculate m/z

1603.918527

Sum Composition

Hex(3)-HexNAc(2)-Fuc-Cer 36:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

LDKKJVMHRJQOCV-GJTIOJQFSA-N

InChi (Click to copy)

InChI=1S/C76H137N3O32/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-52(88)79-45(46(87)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)41-100-73-64(98)62(96)66(51(40-84)106-73)107-75-65(99)68(58(92)49(38-82)104-75)109-72-54(78-44(5)86)67(57(91)48(37-81)103-72)108-76-70(111-74-63(97)61(95)55(89)42(3)101-74)69(59(93)50(39-83)105-76)110-71-53(77-43(4)85)60(94)56(90)47(36-80)102-71/h32,34,42,45-51,53-76,80-84,87,89-99H,6-31,33,35-41H2,1-5H3,(H,77,85)(H,78,86)(H,79,88)/b34-32+/t42-,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+/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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC