LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0502AJ02

Formula

C₈₂H₁₄₇N₃O₃₇

Exact Mass

Calculate m/z

1765.971352

Sum Composition

Hex(4)-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)

QXWAZGIJBVZJKW-HJXNVCANSA-N

InChi (Click to copy)

InChI=1S/C82H147N3O37/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-54(95)85-46(47(94)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)42-109-78-67(106)64(103)70(52(40-90)115-78)117-80-68(107)65(104)71(53(41-91)116-80)118-81-69(108)73(60(99)50(38-88)113-81)120-77-56(84-45(5)93)72(59(98)49(37-87)112-77)119-82-75(122-79-66(105)63(102)57(96)43(3)110-79)74(61(100)51(39-89)114-82)121-76-55(83-44(4)92)62(101)58(97)48(36-86)111-76/h32,34,43,46-53,55-82,86-91,94,96-108H,6-31,33,35-42H2,1-5H3,(H,83,92)(H,84,93)(H,85,95)/b34-32+/t43-,46+,47-,48-,49-,50-,51-,52-,53-,55-,56-,57-,58+,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]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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC