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In-Silico Structure Database (LMISSD)

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Common Name

Cer(d21:1(8E)/24:4(5Z,8Z,11Z,14Z))

Systematic Name

N-(5Z,8Z,11Z,14Z-tetracosatetraenoyl)-8E-heneicosasphingenine

LM ID

LMSP02019CFO

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

683.621644

Formula

C₄₅H₈₁NO₃

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)

KMBGHXXCVAHVCL-JCPCTSGRSA-N

InChi (Click to copy)

InChI=1S/C45H81NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h19,21,23-24,27,29-30,32-33,35,43-44,47-48H,3-18,20,22,25-26,28,31,34,36-42H2,1-2H3,(H,46,49)/b21-19-,24-23-,29-27-,32-30+,35-33-/t43-,44+/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCCCCC