LIPID MAPS

Structure Database (LMSD)

View 3D

Download as... MDLMOL SDF CSV TSV PNG

Common Name

type II B antigen(d18:1/22:0)

Systematic Name

Galα1-3(Fucα1-2)Galβ1-4GlcNAcβ1-3Galβ1-4GlcNAcβ1-3Galβ1-4Glcβ-Cer(d18:1/22:0)

Synonyms

LM ID

LMSP0505AO04

Formula

C₉₂H₁₆₅N₃O₄₂

Exact Mass

Calculate m/z

1984.086777

Sum Composition

Hex(5)-HexNAc(2)-Fuc-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)

IFNBPZWOCWVGAR-PPHVTTLKSA-N

InChi (Click to copy)

InChI=1S/C92H165N3O42/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-60(106)95-51(52(105)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)47-122-87-75(119)72(116)80(59(46-102)130-87)132-91-77(121)82(66(110)55(42-98)126-91)135-85-61(93-49(4)103)68(112)78(57(44-100)128-85)131-90-76(120)81(65(109)54(41-97)125-90)134-86-62(94-50(5)104)69(113)79(58(45-101)129-86)133-92-84(137-88-73(117)70(114)63(107)48(3)123-88)83(67(111)56(43-99)127-92)136-89-74(118)71(115)64(108)53(40-96)124-89/h36,38,48,51-59,61-92,96-102,105,107-121H,6-35,37,39-47H2,1-5H3,(H,93,103)(H,94,104)(H,95,106)/b38-36+/t48-,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]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(CCCCCCCCCCCCCCCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC