[(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (6Z,9Z)-octadeca-6,9-dienoate
PubChem CID: 44438574
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL247861 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P35610, O75908 |
| Iupac Name | [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (6Z,9Z)-octadeca-6,9-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.3 |
| Molecular Formula | C34H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRCJVQJYXQCXDX-PNURKKAPSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.755 |
| Rotatable Bond Count | 19.0 |
| Logd | 4.776 |
| Compound Name | [(1R)-1-(5,8-dihydroxy-1,4-dioxonaphthalen-2-yl)-4-methylpent-3-enyl] (6Z,9Z)-octadeca-6,9-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.619463200000004 |
| Inchi | InChI=1S/C34H46O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)40-30(23-20-25(2)3)26-24-29(37)32-27(35)21-22-28(36)33(32)34(26)39/h11-12,14-15,20-22,24,30,35-36H,4-10,13,16-19,23H2,1-3H3/b12-11-,15-14-/t30-/m1/s1 |
| Smiles | CCCCCCCC/C=C\C/C=C\CCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)C2=C(C=CC(=C2C1=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Erythrorhizon (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lithospermum Officinale (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Lithospermum Ruderale (Plant) Rel Props:Reference: