In-Silico Structure database (LMISSD)
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LM ID | LMGP06029AK2 |
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Common Name | PI(O-16:1(9Z)/22:5(4Z,7Z,10Z,13Z,16Z)) |
Systematic Name | 1-(9Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z-docosapentaenoyl)-sn-glycero-3- phosphoinositol |
Synonyms | PI(O-38:6); PI(O-16:1/22:5) |
Exact Mass | |
Formula | C47H81O12P |
Category | Glycerophospholipids [GP] |
Main Class | Glycerophosphoinositols [GP06] |
Sub Class | 1-alkyl,2-acylglycerophosphoinositols [GP0602] |
PubChem Compound ID (CID) | - |
InChIKey | OCTSTRRQXJKQSX-KXWJEVASSA-N |
InChI | InChI=1S/C47H81O12P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-4 1(48)58-40(38-56-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2)39-57-60(54,55)59-4 7-45(52)43(50)42(49)44(51)46(47)53/h11,13-14,16-17,19,21-22,24,26,30,32,40,42-47 ,49-53H,3-10,12,15,18,20,23,25,27-29,31,33-39H2,1-2H3,(H,54,55)/b13-11-,16-14-,1 9-17-,22-21-,26-24-,32-30-/t40-,42?,43-,44?,45?,46?,47-/m1/s1 |
SMILES | [C@]([H])(OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H ](O)C(O)C(O)C1O)COCCCCCCCC/C=C\CCCCCC |
MS Spectra | - Predict MS/MS spectrum (Neg. mode) |
Status | Active (generated by computational methods) |