Standard Compound Records

Database Entry: cq_07912

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:7-Hydroxyflavone;7-Hydroxy-2-phenyl-4-benzopyrone
Synonyms:7-Hydroxyflavone;7-Hydroxy-2-phenyl-4-benzopyrone;4H-1-Benzopyran-4-one, 7-hydroxy-;4H-1-Benzopyran-4-one, 7-hydroxy-2-phenyl- (9CI);6665-86-7;EINECS 229-705-3;Flavone, 7-hydroxy- (8CI);NSC 94258;7-hydroxy-2-phenyl-chromen-4-one
Molecular Weight:238.2381
Formula:C15H10O3
CAS:6665-86-7
Isomeric SMILES:C1=CC=C(C=C1)C2=CC(=C3C=CC(=O)C=C3O2)O
Canonical SMILES:C1=CC=C(C=C1)C2=CC(=C3C=CC(=O)C=C3O2)O
InChI:InChI=1/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,17H
Experimental Water Solubility:
Predicted Water Solubility:84.6 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.62 [POMONA (1987)]
Predicted LogP(octanol-water):2.22 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11264
PubChem SID:214545
PubChem CID:72280
ChemIDplus:006665867
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141215,16,211128.0N_AN_AN_A
2C3151314,18,322128.5N_AN_AN_A
3C3161314,19,432128.5N_AN_AN_A
4C3181515,27,644126.5N_AN_AN_A
5C3191516,27,754126.5N_AN_AN_A
6C3171420,23,566115.5N_AN_AN_A
7C3201617,28,877148.0N_AN_AN_A
8C3211723,25,98893.6N_AN_AN_A
9C3221824,26,109993.8N_AN_AN_A
10C4272318,19,261010130.5N_AN_AN_A
11C4231917,21,111111185.5N_AN_AN_A
12C4282420,24,251212108.0N_AN_AN_A
13C4242022,28,121313152.5N_AN_AN_A
14C4252121,28,131515177.0N_AN_AN_A
15C4262222,27,131414164.5N_AN_AN_A
16O121024,11717N_AN_AN_AN_A
17O119231616N_AN_AN_AN_A
18O131125,261818N_AN_AN_AN_A
19H2214N_AN_A7.33N_AN_AN_A
20H3315N_AN_A7.48N_AN_AN_A
21H4316N_AN_A7.48N_AN_AN_A
22H6518N_AN_A8.03N_AN_AN_A
23H7519N_AN_A8.03N_AN_AN_A
24H5417N_AN_A6.62N_AN_AN_A
25H8620N_AN_A7.06N_AN_AN_A
26H9721N_AN_A6.02N_AN_AN_A
27H10822N_AN_A5.85N_AN_AN_A
28H1112N_AN_A10.7N_AN_AN_A

Mass Spectra related

C12N14 Mass data:238.062994187
C13N14 Mass data:253.113316754
C12N15 Mass data:238.062994187
C13N15 Mass data:253.113316754

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: