LIPID MAPS

Structure Database (LMSD)

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Common Name

type II B antigen(d18:1/20:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505AO03

Formula

C₉₀H₁₆₁N₃O₄₂

Exact Mass

Calculate m/z

1956.055477

Sum Composition

Hex(5)-HexNAc(2)-Fuc-Cer 38:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

SZWHUBVLCQWRQB-LFWPJGPBSA-N

InChi (Click to copy)

InChI=1S/C90H161N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-58(104)93-49(50(103)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2)45-120-85-73(117)70(114)78(57(44-100)128-85)130-89-75(119)80(64(108)53(40-96)124-89)133-83-59(91-47(4)101)66(110)76(55(42-98)126-83)129-88-74(118)79(63(107)52(39-95)123-88)132-84-60(92-48(5)102)67(111)77(56(43-99)127-84)131-90-82(135-86-71(115)68(112)61(105)46(3)121-86)81(65(109)54(41-97)125-90)134-87-72(116)69(113)62(106)51(38-94)122-87/h34,36,46,49-57,59-90,94-100,103,105-119H,6-33,35,37-45H2,1-5H3,(H,91,101)(H,92,102)(H,93,104)/b36-34+/t46-,49+,50-,51-,52-,53-,54-,55-,56-,57-,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+,89+,90+/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(CCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC