LIPID MAPS

Structure Database (LMSD)

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Common Name

type IV A antigen(d18:1/24:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/24:0)

Synonyms

LM ID

LMSP0502AJ05

Formula

C₈₈H₁₅₉N₃O₃₇

Exact Mass

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1850.065252

Sum Composition

Hex(4)-HexNAc(2)-Fuc-Cer 42:1;O2

Status

Computationally Generated

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Classification

Reactions

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String Representations

InChiKey (Click to copy)

OQZXMSUACNRENX-JTHVDQKVSA-N

InChi (Click to copy)

InChI=1S/C88H159N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-60(101)91-52(53(100)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2)48-115-84-73(112)70(109)76(58(46-96)121-84)123-86-74(113)71(110)77(59(47-97)122-86)124-87-75(114)79(66(105)56(44-94)119-87)126-83-62(90-51(5)99)78(65(104)55(43-93)118-83)125-88-81(128-85-72(111)69(108)63(102)49(3)116-85)80(67(106)57(45-95)120-88)127-82-61(89-50(4)98)68(107)64(103)54(42-92)117-82/h38,40,49,52-59,61-88,92-97,100,102-114H,6-37,39,41-48H2,1-5H3,(H,89,98)(H,90,99)(H,91,101)/b40-38+/t49-,52+,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-,85-,86+,87-,88+/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]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]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(=O)C)[C@H]5O[C@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(=O)C)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC