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In-Silico Structure Database (LMISSD)

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Common Name

Cer(t15:0/20:4(7E,10E,13E,16E))

Systematic Name

N-(7E,10E,13E,16E-eicosatetraenoyl)-4R-hydroxypentadecasphinganine

LM ID

LMSP02039AEW

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

561.475709

Formula

C₃₅H₆₃NO₄

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)

XHOBVTPRAAQFEA-OXDQPQQHSA-N

InChi (Click to copy)

InChI=1S/C35H63NO4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(39)36-32(31-37)35(40)33(38)29-27-25-23-21-12-10-8-6-4-2/h7,9,13-14,16-17,19-20,32-33,35,37-38,40H,3-6,8,10-12,15,18,21-31H2,1-2H3,(H,36,39)/b9-7+,14-13+,17-16+,20-19+/t32-,33+,35-/m0/s1

SMILES (Click to copy)

[C@](CO)([H])(NC(CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCC)=O)[C@]([H])(O)[C@H](O)CCCCCCCCCCC