LIPID MAPS

Structure Database (LMSD)

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Common Name

type I B antigen(d18:1/20:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0504AE03

Formula

C₇₆H₁₃₈N₂O₃₂

Exact Mass

Calculate m/z

1590.923278

Sum Composition

Hex(4)-HexNAc-Fuc-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)

SFCGKMQEARRJIP-SIHBXYBBSA-N

InChi (Click to copy)

InChI=1S/C76H138N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-52(86)78-45(46(85)35-33-31-29-27-25-23-18-16-14-12-10-8-6-2)42-99-72-64(97)61(94)66(51(41-83)105-72)106-75-65(98)68(57(90)49(39-81)103-75)108-71-53(77-44(4)84)67(56(89)48(38-80)101-71)107-76-70(110-73-62(95)59(92)54(87)43(3)100-73)69(58(91)50(40-82)104-76)109-74-63(96)60(93)55(88)47(37-79)102-74/h33,35,43,45-51,53-76,79-83,85,87-98H,5-32,34,36-42H2,1-4H3,(H,77,84)(H,78,86)/b35-33+/t43-,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]5O)[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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC