5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID: 287291
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| Compound Synonyms | ABSCISIC ACID, 21293-29-8, 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid, Dormin, (+/-)-2-cis-4-trans-Abscisic acid, (+/-)-ABA, NSC148832, 2,4-Pentadienoic acid,5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, Spectrum_001158, SpecPlus_000450, Spectrum2_001503, Spectrum3_001528, Spectrum4_001841, Oprea1_187043, KBioGR_002242, KBioSS_001638, DivK1c_006546, SPBio_001545, KBio1_001490, KBio2_001638, KBio2_004206, KBio2_006774, KBio3_002416, DTXSID90860135, ABA, BCP32061, AKOS030241514, NCI60_001025, DB-042703, NS00083463, Q27165538, (+)-Abscisic acid, Abscisinsaeure, ( inverted exclamation markA)-cis,trans-Abscisic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid, 5-(1-hydroxy-4-oxo-2,6,6-trimethylcyclohex-2-enyl)-3-methylpenta-2,4-dienoic acid, (2Z,4E)-5-(1-Hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-2,4-pentadienoic acid |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| 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 | 5-(1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JLIDBLDQVAYHNE-UHFFFAOYSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.465 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.656 |
| Synonyms | (-)-Abscisate, ABSCISate, Abscisic acid monoammonium salt, (R)-isomer, Abscissic acid, Abscisic acid, (R)-isomer, Abscisic acid, (Z,e)-isomer, Abscisic acid, (e,e)-(+-)-isomer, Abscisic acid, (e,Z)-(+,-)-isomer, Abscissins, Abscisic acid, (+,-)-isomer, Abscisic acid, 5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate |
| Compound Name | 5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -2.2950901999999993 |
| Inchi | InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18) |
| Smiles | CC1=CC(=O)CC(C1(C=CC(=CC(=O)O)C)O)(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Abscisic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Davidiana (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients