LIPID MAPS

Structure Database (LMSD)

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Common Name

type I B antigen(d18:1/16:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-3GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0504AE01

Formula

C₇₂H₁₃₀N₂O₃₂

Exact Mass

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1534.860678

Sum Composition

Hex(4)-HexNAc-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)

CVJIAMSRJDYUIG-WMAXZWKOSA-N

InChi (Click to copy)

InChI=1S/C72H130N2O32/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42(81)41(74-48(82)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)38-95-68-60(93)57(90)62(47(37-79)101-68)102-71-61(94)64(53(86)45(35-77)99-71)104-67-49(73-40(4)80)63(52(85)44(34-76)97-67)103-72-66(106-69-58(91)55(88)50(83)39(3)96-69)65(54(87)46(36-78)100-72)105-70-59(92)56(89)51(84)43(33-75)98-70/h29,31,39,41-47,49-72,75-79,81,83-94H,5-28,30,32-38H2,1-4H3,(H,73,80)(H,74,82)/b31-29+/t39-,41+,42-,43-,44-,45-,46-,47-,49-,50-,51+,52-,53+,54+,55-,56+,57-,58+,59-,60-,61-,62-,63-,64+,65+,66-,67+,68-,69-,70-,71+,72+/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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC