LIPID MAPS

Structure Database (LMSD)

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Common Name

type IV A antigen(d18:1/20:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0502AJ03

Formula

C₈₄H₁₅₁N₃O₃₇

Exact Mass

Calculate m/z

1794.002652

Sum Composition

Hex(4)-HexNAc(2)-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)

VKRIQRRBSJKDKJ-PZJJKVTRSA-N

InChi (Click to copy)

InChI=1S/C84H151N3O37/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-56(97)87-48(49(96)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)44-111-80-69(108)66(105)72(54(42-92)117-80)119-82-70(109)67(106)73(55(43-93)118-82)120-83-71(110)75(62(101)52(40-90)115-83)122-79-58(86-47(5)95)74(61(100)51(39-89)114-79)121-84-77(124-81-68(107)65(104)59(98)45(3)112-81)76(63(102)53(41-91)116-84)123-78-57(85-46(4)94)64(103)60(99)50(38-88)113-78/h34,36,45,48-55,57-84,88-93,96,98-110H,6-33,35,37-44H2,1-5H3,(H,85,94)(H,86,95)(H,87,97)/b36-34+/t45-,48+,49-,50-,51-,52-,53-,54-,55-,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+,83-,84+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC