LIPID MAPS

Structure Database (LMSD)

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Common Name

type III A antigen(d18:1/16:0)

Systematic Name

GalNAcα1-3(Fucα1-2)Galβ1-3GalNAcα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/16:0)

Synonyms

LM ID

LMSP0505AJ01

Formula

C₉₄H₁₆₆N₄O₄₆

Exact Mass

Calculate m/z

2087.077338

Sum Composition

Hex(4)-HexNAc(3)-Fuc(2)-Cer 34:1;O2

Status

Computationally Generated

Show lipids differing only in stereochemistry/bond geometry

Classification

String Representations

InChiKey (Click to copy)

ATHVMWUVVRYSKP-DGYZTZKHSA-N

InChi (Click to copy)

InChI=1S/C94H166N4O46/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-50(109)49(98-58(110)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)43-127-89-76(125)73(122)79(57(42-105)136-89)137-92-77(126)81(66(115)53(38-101)132-92)140-87-60(96-47(6)107)70(119)78(56(41-104)135-87)138-93-84(143-90-74(123)71(120)62(111)44(3)128-90)83(68(117)54(39-102)133-93)142-88-61(97-48(7)108)80(65(114)52(37-100)131-88)139-94-85(144-91-75(124)72(121)63(112)45(4)129-91)82(67(116)55(40-103)134-94)141-86-59(95-46(5)106)69(118)64(113)51(36-99)130-86/h32,34,44-45,49-57,59-94,99-105,109,111-126H,8-31,33,35-43H2,1-7H3,(H,95,106)(H,96,107)(H,97,108)(H,98,110)/b34-32+/t44-,45-,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-,91-,92+,93+,94+/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]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7NC(=O)C)[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(CCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC