LIPID MAPS

Structure Database (LMSD)

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Common Name

type II B antigen(d18:1/18:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/18:0)

Synonyms

LM ID

LMSP0505AO02

Formula

C₈₈H₁₅₇N₃O₄₂

Exact Mass

Calculate m/z

1928.024177

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 36:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

ZHUAOOJIAZTUPF-PQJQNMTGSA-N

InChi (Click to copy)

InChI=1S/C88H157N3O42/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-56(102)91-47(48(101)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2)43-118-83-71(115)68(112)76(55(42-98)126-83)128-87-73(117)78(62(106)51(38-94)122-87)131-81-57(89-45(4)99)64(108)74(53(40-96)124-81)127-86-72(116)77(61(105)50(37-93)121-86)130-82-58(90-46(5)100)65(109)75(54(41-97)125-82)129-88-80(133-84-69(113)66(110)59(103)44(3)119-84)79(63(107)52(39-95)123-88)132-85-70(114)67(111)60(104)49(36-92)120-85/h32,34,44,47-55,57-88,92-98,101,103-117H,6-31,33,35-43H2,1-5H3,(H,89,99)(H,90,100)(H,91,102)/b34-32+/t44-,47+,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-,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](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(CCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC