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
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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

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