(+)-Abscisic acid
PubChem CID: 5702609
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (S)-2-trans-abscisic acid, 6755-41-5, (+)-Abscisic acid, ABSCISIC ACID, (+)-trans,trans-Abscisic Acid, (s)-abscisic acid, Dormin (VAN), Abscisate, 5-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methyl-(2E,4E)-pentadienoic acid, 2,4-Pentadienoic acid,5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-,(2Z,4E)-, Dormin (abscission factor), 21293-29-8, 2-cis,4-trans-Abscisic acid, cis-trans-(+)-Abscissic acid, S-ttABA, 2-trans-(+)-ABA, (trans, trans)-Abscisic Acid, SCHEMBL15042784, CHEBI:18743, DTXSID401339737, ABA, AKOS015893010, LMPR0103050001, (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, Q27109089, (7E,9E)-(6S)-6-hydroxy-3-oxo-11-apo-epsilon-caroten-11-oic acid, (+)-trans,trans-Abscisic Acid, 2,4-Pentadienoic acid, 5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl]-3-methyl-, (2E,4E)-, 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6-trimethyl-4-oxo-2-cyclohexen-1-yl)-3-methyl-, (E,E)-(S)-(+)- (8CI), 2,4-Pentadienoic acid, 5-(1-hydroxy-2,6,6- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | Apocarotenoids(ε-) |
| Deep Smiles | OC=O)/C=C/C=C/[C@@]O)C=CC=O)CC6C)C)))))C)))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of cabbage, potato, lemon etc. (S)-Abscisic acid is found in many foods, some of which are common wheat, peach, garden tomato (variety), and yellow wax bean. |
| Scaffold Graph Node Level | OC1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2E,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | O=C1C=CCCC1 |
| Inchi Key | JLIDBLDQVAYHNE-IBPUIESWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | (+)-Abscisic acid, (+)-abscisin II, (+)-cis-Abscisic acid, (7e,9e)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oate, (7e,9e)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oic acid, (S)-(+)-Abscisic acid, (S)-2-trans-Abscisate, (S)-2-trans-Abscisic acid, 2-cis,4-trans-Abscisic acid, 2-trans-(+)-ABA, ABA, ABK, Abscisate, Abscisic acid, cis-Abscisic acid, cis-trans-(+)-Abscissic acid, Dormin (abscission factor), Dormin (van), (7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oic acid, (7E,9E)-(6S)-6-Hydroxy-3-oxo-11-apo-epsilon-caroten-11-Oate, (S)-Abscisate, (+)-Abscisin II, Dormin, Abscisic acid, (+,-)-isomer, Abscisic acid, (R)-isomer, Abscissic acid, Abscissins, Abscisic acid monoammonium salt, (R)-isomer, Abscisic acid, (e,e)-(+-)-isomer, Abscisic acid, (e,Z)-(+,-)-isomer, Abscisic acid, (Z,e)-isomer, 2-trans-abscisic acid |
| Esol Class | Soluble |
| Functional Groups | CC(/C=C/C)=CC(=O)O, CC(=O)C=C(C)C, CO |
| Compound Name | (+)-Abscisic acid |
| Kingdom | Organic compounds |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| 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)/b6-5+,10-7+/t15-/m1/s1 |
| Smiles | CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O)/C)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Abscisic acids and derivatives |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Haemastoma (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Malus Pumila (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all