In-Silico Structure database (LMISSD)
| |
LM ID | LMGP06029AQ1 |
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Common Name | PI(O-18:1(9Z)/18:1(9E)) |
Systematic Name | 1-(9Z-octadecenyl)-2-(9E-octadecenoyl)-sn-glycero-3-phosphoinositol |
Synonyms | PI(O-36:2); PI(O-18:1/18:1) |
Exact Mass | |
Formula | C45H85O12P |
Category | Glycerophospholipids [GP] |
Main Class | Glycerophosphoinositols [GP06] |
Sub Class | 1-alkyl,2-acylglycerophosphoinositols [GP0602] |
PubChem Compound ID (CID) | - |
InChIKey | VAWIASDXKVTFKO-XCVJPSJJSA-N |
InChI | InChI=1S/C45H85O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-54-36-38(3 7-55-58(52,53)57-45-43(50)41(48)40(47)42(49)44(45)51)56-39(46)34-32-30-28-26-24- 22-20-18-16-14-12-10-8-6-4-2/h17-20,38,40-45,47-51H,3-16,21-37H2,1-2H3,(H,52,53) /b19-17-,20-18+/t38-,40?,41-,42?,43?,44?,45-/m1/s1 |
SMILES | [C@]([H])(OC(CCCCCCC/C=C/CCCCCCCC)=O)(COP(=O)(O)O[C@@H]1C(O)[C@H](O)C(O)C(O)C1O) COCCCCCCCC/C=C\CCCCCCCC |
MS Spectra | - Predict MS/MS spectrum (Neg. mode) |
Status | Active (generated by computational methods) |