LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

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

Systematic Name

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

Synonyms

LM ID

LMSP0505AQ03

Formula

C₉₂H₁₆₄N₄O₄₂

Exact Mass

Calculate m/z

1997.082026

Sum Composition

Hex(4)-HexNAc(3)-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)

WYOMLANWRORDNT-ADHJITAESA-N

InChi (Click to copy)

InChI=1S/C92H164N4O42/c1-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-60(108)96-51(52(107)37-35-33-31-29-27-25-20-18-16-14-12-10-8-2)46-123-88-75(120)73(118)80(59(45-103)131-88)133-91-77(122)82(67(112)55(41-99)127-91)136-86-62(94-49(5)105)70(115)78(57(43-101)129-86)132-90-76(121)81(66(111)54(40-98)126-90)135-87-63(95-50(6)106)71(116)79(58(44-102)130-87)134-92-84(138-89-74(119)72(117)64(109)47(3)124-89)83(68(113)56(42-100)128-92)137-85-61(93-48(4)104)69(114)65(110)53(39-97)125-85/h35,37,47,51-59,61-92,97-103,107,109-122H,7-34,36,38-46H2,1-6H3,(H,93,104)(H,94,105)(H,95,106)(H,96,108)/b37-35+/t47-,51+,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]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](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