LIPID MAPS

Structure Database (LMSD)

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Common Name

type I B antigen(d18:1/26:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/26:0)

Synonyms

LM ID

LMSP0504AE06

Formula

C₈₂H₁₅₀N₂O₃₂

Exact Mass

Calculate m/z

1675.017178

Sum Composition

Hex(4)-HexNAc-Fuc-Cer 44:1;O2

Status

Active (generated by computational methods)

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

KQKOYCATHUTLKX-NVZUVNBCSA-N

InChi (Click to copy)

InChI=1S/C82H150N2O32/c1-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-58(92)84-51(52(91)41-39-37-35-33-31-29-18-16-14-12-10-8-6-2)48-105-78-70(103)67(100)72(57(47-89)111-78)112-81-71(104)74(63(96)55(45-87)109-81)114-77-59(83-50(4)90)73(62(95)54(44-86)107-77)113-82-76(116-79-68(101)65(98)60(93)49(3)106-79)75(64(97)56(46-88)110-82)115-80-69(102)66(99)61(94)53(43-85)108-80/h39,41,49,51-57,59-82,85-89,91,93-104H,5-38,40,42-48H2,1-4H3,(H,83,90)(H,84,92)/b41-39+/t49-,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-,77+,78-,79-,80-,81+,82+/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(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC