1-Phosphatidyl-D-myo-inositol
PubChem CID: 53477912
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| Compound Synonyms | 1-Phosphatidyl-D-myo-inositol |
|---|---|
| Topological Polar Surface Area | 210.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Pathway Kegg Map Id | map00562 |
| Description | 1-Phosphatidyl-D-myo-inositol is an intermediate in inositol phosphate metabolism (KEGG ID C04637). It is generated from 1-phosphatidyl-1D-myo-inositol-5P via the enzyme 1-phosphatidylinositol-5-phosphate 4-kinase [EC:2.7.1.149] and then converted to 1D-myo-inositol-1,4,5P3 via the enzyme 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase [EC:3.1.4.11]. [HMDB] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 471.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Enzyme Uniprot Id | O00329, P48426, P42338, P42336, P78356, P48736, P42356, O15056, Q9NRR6, O43426, O60331, Q8TBX8, Q8WUK0 |
| Iupac Name | [2-formyloxy-3-[hydroxy-[(2S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Molecular Formula | C11H19O13P |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUBXYMKIJFOYOA-WSRCIYAPSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -0.483 |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Logd | -1.425 |
| Synonyms | (3-Atidyl)-1-D-inositol, (3-Phosphatidyl)-1-D-inositol, 1-Atidyl-1D-myo-inositol, 1-Atidyl-myo-inositol, 1-Phosphatidyl-1D-myo-inositol, 1-Phosphatidyl-myo-inositol, 1,2-Diacyl-sn-glycero-3-oinositol, 1,2-Diacyl-sn-glycero-3-phosphoinositol, Atidyl-1D-myo-inositol, Atidylinositol, Phosphatidyl-1D-myo-inositol, Phosphatidylinositol |
| Compound Name | 1-Phosphatidyl-D-myo-inositol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.056 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.056 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 390.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.1662491999999993 |
| Inchi | InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1 |
| Smiles | C(C(COP(=O)(O)OC1[C@@H]([C@H](C(C([C@@H]1O)O)O)O)O)OC=O)OC=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Onobrychis Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients