LIPID MAPS

Structure Database (LMSD)

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Common Name

type III H antigen(d18:1/22:0)

Systematic Name

Fucα1-2Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505AI04

Formula

C₉₂H₁₆₅N₃O₄₁

Exact Mass

Calculate m/z

1968.091862

Sum Composition

Hex(4)-HexNAc(2)-Fuc(2)-Cer 40:1;O2

Status

Active (generated by computational methods)

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

HKZNDHWBWIVIBM-FGBWIQIJSA-N

InChi (Click to copy)

InChI=1S/C92H165N3O41/c1-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-60(105)95-52(53(104)39-37-35-33-31-29-27-20-18-16-14-12-10-8-2)47-121-87-76(119)73(116)79(59(46-101)129-87)130-90-77(120)81(67(110)56(43-98)125-90)133-85-61(93-50(5)102)69(112)78(58(45-100)128-85)131-92-84(136-89-75(118)71(114)64(107)49(4)123-89)82(68(111)57(44-99)127-92)134-86-62(94-51(6)103)80(66(109)55(42-97)124-86)132-91-83(72(115)65(108)54(41-96)126-91)135-88-74(117)70(113)63(106)48(3)122-88/h37,39,48-49,52-59,61-92,96-101,104,106-120H,7-36,38,40-47H2,1-6H3,(H,93,102)(H,94,103)(H,95,105)/b39-37+/t48-,49-,52+,53-,54-,55-,56-,57-,58-,59-,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+,91+,92+/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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC