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In-Silico Structure Database (LMISSD)

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Common Name

PA(22:1(13Z)/20:4(7E,10E,13E,16E))

Systematic Name

1-(13Z-docosenoyl)-2-(7E,10E,13E,16E-eicosatetraenoyl)-sn-glycero-3-phosphate

LM ID

LMGP10019DPU

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

778.551258

Formula

C₄₅H₇₉O₈P

Predict MS/MS spectrum (Neg. Mode)

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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)

MPAYLYWBCOOBQK-YGQIVLOWSA-N

InChi (Click to copy)

InChI=1S/C45H79O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h8,10,14,16-17,19-20,23,28,30,43H,3-7,9,11-13,15,18,21-22,24-27,29,31-42H2,1-2H3,(H2,48,49,50)/b10-8+,16-14+,19-17-,23-20+,30-28+/t43-/m1/s1

SMILES (Click to copy)

[C@](COP(=O)(O)O)([H])(OC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O