In-Silico Structure database (LMISSD)
| |
LM ID | LMGP20059AHB |
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Common Name | PI(13:0/4:0) |
Systematic Name | 1-tridecanoyl-2-butyryl-sn-glycero-3-phosphoinositol |
Synonyms | PI(17:0); PI(13:0/4:0) |
Exact Mass | |
Formula | C26H49O13P |
Category | Glycerophospholipids [GP] |
Main Class | Oxidized glycerophospholipids [GP20] |
Sub Class | Oxidized glycerophosphoinositols [GP2005] |
PubChem Compound ID (CID) | - |
InChIKey | QCYKYBNIVXQLBR-LDMWEYEYSA-N |
InChI | InChI=1S/C26H49O13P/c1-3-5-6-7-8-9-10-11-12-13-15-19(27)36-16-18(38-20(28)14-4-2 )17-37-40(34,35)39-26-24(32)22(30)21(29)23(31)25(26)33/h18,21-26,29-33H,3-17H2,1 -2H3,(H,34,35)/t18-,21?,22-,23?,24?,25?,26-/m1/s1 |
SMILES | [C@]([H])(OC(CCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O)COC(CCCCCCCCCCCC) =O |
MS Spectra | - Predict MS/MS spectrum (Neg. mode) |
Status | Active (generated by computational methods) |