LIPID MAPS

In-Silico Structure Database (LMISSD)

View 3D

Systematic Name

Galβ1-3(GlcNAcβ1-6)GalNAcβ1-3Galα1-4Galβ1-4Glcβ-Cer(d18:1/18:0)

LM ID

LMSP0502AF02

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

1619.913442

Formula

C₇₆H₁₃₇N₃O₃₃

Download as...

MDLMOL SDF CSV TSV PNG

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

LMOCBTQRNUIKIO-ZYJGNGSJSA-N

InChi (Click to copy)

InChI=1S/C76H137N3O33/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(88)79-44(45(87)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)40-101-73-64(98)61(95)67(49(38-83)106-73)109-75-65(99)62(96)68(50(39-84)107-75)110-76-66(100)70(57(91)48(37-82)105-76)112-72-54(78-43(4)86)69(111-74-63(97)60(94)56(90)47(36-81)104-74)58(92)51(108-72)41-102-71-53(77-42(3)85)59(93)55(89)46(35-80)103-71/h31,33,44-51,53-76,80-84,87,89-100H,5-30,32,34-41H2,1-4H3,(H,77,85)(H,78,86)(H,79,88)/b33-31+/t44-,45+,46?,47?,48?,49?,50?,51?,53?,54?,55+,56-,57-,58-,59+,60-,61+,62+,63?,64?,65?,66?,67+,68-,69+,70-,71+,72-,73+,74-,75-,76?/m0/s1

SMILES (Click to copy)

CC(=O)NC1[C@@H](OC(CO)[C@@H](O)[C@@H]1O)OCC1O[C@@H](O[C@@H]2C(O)[C@H](O[C@H]3C(CO)O[C@@H](O[C@@H]4C(CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)/C=C/CCCCCCCCCCCCC)C(O)[C@H]4O)C(O)[C@H]3O)OC(CO)[C@@H]2O)C(NC(C)=O)[C@@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)[C@H]1O