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In-Silico Structure Database (LMISSD)

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Common Name

Cer(d21:1(4E)/18:2(9E,12E))

Systematic Name

N-(9E,12E-octadecadienoyl)-4E-heneicosasphingenine

LM ID

LMSP02019CBJ

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

603.559044

Formula

C₃₉H₇₃NO₃

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

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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)

IUFXBKGLDADBQJ-QZHPXORNSA-N

InChi (Click to copy)

InChI=1S/C39H73NO3/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-38(42)37(36-41)40-39(43)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,32,34,37-38,41-42H,3-11,13,15-17,19,21-31,33,35-36H2,1-2H3,(H,40,43)/b14-12+,20-18+,34-32+/t37-,38+/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(CCCCCCC/C=C/C/C=C/CCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCCCCC