(+)-8'-Hydroxyabscisic acid
PubChem CID: 11954194
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| Compound Synonyms | (+)-8'-hydroxyabscisic acid, 8'-Hydroxyabscisic acid, (2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid, CHEBI:20805, 8 inverted exclamation marka-Hydroxy ABA, 8'-Hydroxyabscisate, (2Z,4E)-5-((1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid, SCHEMBL18561346, DTXSID601344710, LMPR0103050010, HY-151930, CS-0626593, Q15019403 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2Z,4E)-5-[(1R,6R)-1-hydroxy-6-(hydroxymethyl)-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVFORCKFTWHFAR-ZSIFGTMLSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.744 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.638 |
| Compound Name | (+)-8'-Hydroxyabscisic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -1.9061839999999994 |
| Inchi | InChI=1S/C15H20O5/c1-10(6-13(18)19)4-5-15(20)11(2)7-12(17)8-14(15,3)9-16/h4-7,16,20H,8-9H2,1-3H3,(H,18,19)/b5-4+,10-6-/t14-,15-/m1/s1 |
| Smiles | CC1=CC(=O)C[C@]([C@]1(/C=C/C(=C\C(=O)O)/C)O)(C)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients