LIPID MAPS

In-Silico Structure Database (LMISSD)

View 3D

Common Name

Cer(d15:1(4E)/22:6(4Z,7Z,10Z,12E,16Z,19Z))

Systematic Name

N-(4Z,7Z,10Z,12E,16Z,19Z-docosahexaenoyl)-4E-pentadecasphingenine

LM ID

LMSP02019ANW

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

567.465144

Formula

C₃₇H₆₁NO₃

Predict MS/MS spectrum ([M-H]-)

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)

BHQOMJLJYRQOQE-OGDKCUEYSA-N

InChi (Click to copy)

InChI=1S/C37H61NO3/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-37(41)38-35(34-39)36(40)32-30-28-26-24-14-12-10-8-6-4-2/h5,7,11,13,17-20,22-23,27,29-30,32,35-36,39-40H,3-4,6,8-10,12,14-16,21,24-26,28,31,33-34H2,1-2H3,(H,38,41)/b7-5-,13-11-,18-17+,20-19-,23-22-,29-27-,32-30+/t35-,36+/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(CC/C=C\C/C=C\C/C=C\C=C\CC/C=C\C/C=C\CC)=O)[C@]([H])(O)/C=C/CCCCCCCCCC