Valoneic acid dilactone
precursor
Showing entry for Valoneic acid dilactone
Identification
- PhytoHub ID
- PHUB000315
- Name
- Valoneic acid dilactone
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 470.298
- Monoisotopic Mass
- 470.012140382
- Chemical Formula
- C21H10O13
- IUPAC Name
- 3,4,5-trihydroxy-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)benzoic acid
- InChI Key
- BPAOAXAAABIQKR-UHFFFAOYSA-N
- InChI Identifier
InChI=1S/C21H10O13/c22-7-2-6(19(28)29)16(15(27)12(7)24)32-9-3-5-11-10-4(20(30)34-18(11)14(9)26)1-8(23)13(25)17(10)33-21(5)31/h1-3,22-27H,(H,28,29)
- SMILES
OC(=O)C1=C(OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)C(O)=C(O)C(O)=C1
- Structure
Calculated Properties
- Solubility (ALOGPS)
- 1.20e-01 g/l
- LogS (ALOGPS)
- -3.59
- LogP (ALOGPS)
- 2.61
- Hydrogen Acceptors
- 10
- Hydrogen Donors
- 7
- Rotatable Bond Count
- 3
- Polar Surface Area
- 220.51
- Refractivity
- 108.06639999999999
- Polarizability
- 40.96447368271396
- Formal Charge
- 0
- Physiological Charge
- -3
- pKa (strongest basic)
- -3.824093877563086
- pKa (strongest acidic)
- 3.4455218848773477
External Links
- PubChem
- 10151874
- Chemistry Dashboard
- DTXSID60436184
- Phenol-Explorer
- 440
- FooDB (Compounds)
- FDB000230
Taxonomy
- Family
- Polyphenols
- Class
- Phenolic acids
- Sub-class
- Hydroxybenzoic acids
Spectra
No spectra information available
Food Sources
No food source information available
Metabolism
No metabolism information available
Valoneic acid dilactone