LIPID MAPS

Structure Database (LMSD)

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Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSP0505AO01

Formula

C₈₆H₁₅₃N₃O₄₂

Exact Mass

Calculate m/z

1899.992877

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 34:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

IIMMVNBJTFMQGE-HHLDUAJTSA-N

InChi (Click to copy)

InChI=1S/C86H153N3O42/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-46(99)45(89-54(100)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)41-116-81-69(113)66(110)74(53(40-96)124-81)126-85-71(115)76(60(104)49(36-92)120-85)129-79-55(87-43(4)97)62(106)72(51(38-94)122-79)125-84-70(114)75(59(103)48(35-91)119-84)128-80-56(88-44(5)98)63(107)73(52(39-95)123-80)127-86-78(131-82-67(111)64(108)57(101)42(3)117-82)77(61(105)50(37-93)121-86)130-83-68(112)65(109)58(102)47(34-90)118-83/h30,32,42,45-53,55-86,90-96,99,101-115H,6-29,31,33-41H2,1-5H3,(H,87,97)(H,88,98)(H,89,100)/b32-30+/t42-,45+,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-,83-,84+,85+,86+/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]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O)[C@H]5NC(=O)C)[C@H]4O)[C@H](O)[C@H]3NC(=O)C)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC