(R)-Marmin
PubChem CID: 5964600
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| Compound Synonyms | (R)-Marmin, 5980-09-6, 7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one, 7-(6',7'-Dihydroxygeranyloxy)coumarin, NSC126257, CHEBI:172558, 7-[(6,7-Dihydroxy-3,7-dimethyl-2-octen-1-yl)oxy]coumarin, AKOS032948851, NSC-126257, Coumarin 7-[(6,7-dimethyl-2-octenyl)oxy], Coumarin,7-dihydroxy-3,7-dimethyl-2-octenyl)oxy]-, 7-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-2H-chromen-2-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Xlogp | 3.0 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C19H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QYYKWTUUCOTGNS-JLHYYAGUSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -3.261 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 2.403 |
| Synonyms | 7-(6',7'-Dihydroxygeranyloxy)coumarin, Marmin |
| Compound Name | (R)-Marmin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.5409885333333335 |
| Inchi | InChI=1S/C19H24O5/c1-13(4-8-17(20)19(2,3)22)10-11-23-15-7-5-14-6-9-18(21)24-16(14)12-15/h5-7,9-10,12,17,20,22H,4,8,11H2,1-3H3/b13-10+ |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC(C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Coumarins and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Medica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Citrus Wilsonii (Plant) Rel Props:Source_db:cmaup_ingredients