LIPID MAPS

Structure Database (LMSD)

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Common Name

type III H antigen(d18:1/20:0)

Systematic Name

Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/20:0)

Synonyms

LM ID

LMSP0505AI03

Formula

C₉₀H₁₆₁N₃O₄₁

Exact Mass

Calculate m/z

1940.060562

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-Cer 38:1;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)

QKXYBXGGIYGSGU-HBXLANMWSA-N

InChi (Click to copy)

InChI=1S/C90H161N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-58(103)93-50(51(102)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)45-119-85-74(117)71(114)77(57(44-99)127-85)128-88-75(118)79(65(108)54(41-96)123-88)131-83-59(91-48(5)100)67(110)76(56(43-98)126-83)129-90-82(134-87-73(116)69(112)62(105)47(4)121-87)80(66(109)55(42-97)125-90)132-84-60(92-49(6)101)78(64(107)53(40-95)122-84)130-89-81(70(113)63(106)52(39-94)124-89)133-86-72(115)68(111)61(104)46(3)120-86/h35,37,46-47,50-57,59-90,94-99,102,104-118H,7-34,36,38-45H2,1-6H3,(H,91,100)(H,92,101)(H,93,103)/b37-35+/t46-,47-,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](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@H]6O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(=O)C)[C@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@@H](O)[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