LIPID MAPS

In-Silico Structure Database (LMISSD)

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Common Name

PI-Cer(d22:1(8E)/16:0(2OH[R]))

Systematic Name

N-(2R-hydroxyhexadecanoyl)-8E-docosasphingenine-1-phospho-(1'-myo-inositol)

LM ID

LMSP03039DCG

Status

Active (generated by computational methods)

Exact Mass

Calculate m/z

851.588767

Formula

C₄₄H₈₆NO₁₂P

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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)

QIWJMFZIAKXNRF-LVDAPPAJSA-N

InChi (Click to copy)

InChI=1S/C44H86NO12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-36(46)35(34-56-58(54,55)57-43-41(51)39(49)38(48)40(50)42(43)52)45-44(53)37(47)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h23-24,35-43,46-52H,3-22,25-34H2,1-2H3,(H,45,53)(H,54,55)/b24-23+/t35-,36+,37+,38?,39+,40?,41?,42?,43+/m0/s1

SMILES (Click to copy)

[C@](COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)([H])(NC([C@H](O)CCCCCCCCCCCCCC)=O)[C@]([H])(O)CCCC/C=C/CCCCCCCCCCCCC