Standard Compound Records

Database Entry: cq_06697

2D-Structure

3D-Structure

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Basic Information

Name:Chrysin;5,7-Dihydroxyflavone
Synonyms:Chrysin;5,7-Dihydroxyflavone;480-40-0;4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-phenyl- (9CI);5,7-Dihydroxy-2-phenyl-4H-1-benzopyran-4-one;5,7-Dihydroxy-2-phenyl-4H-benzo(b)pyran-4-one;5-18-04-00076 (Beilstein Handbook Reference);BRN 0233276;EINECS 207-549-7;FLAVONE, 5,7-DIHYDROXY-;Galangin flavanone;NSC 407436;5,7-dihydroxy-2-phenyl-chromen-4-one
Molecular Weight:254.2375
Formula:C15H10O4
CAS:480-40-0
Isomeric SMILES:C1=CC=C(C=C1)C2=CC(=C3C(=CC(=O)C=C3O2)O)O
Canonical SMILES:C1=CC=C(C=C1)C2=CC(=C3C(=CC(=O)C=C3O2)O)O
InChI:InChI=1/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,17-18H
Experimental Water Solubility:
Predicted Water Solubility:84 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):3.52 [PERRISSOUD,D & TESTA,B (1986)]
Predicted LogP(octanol-water):1.30 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C10028
PubChem SID:153432
PubChem CID:2744
ChemIDplus:000480400
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
1C3151316,17,311128.0N_AN_AN_A
2C3161415,18,422128.5N_AN_AN_A
3C3171415,19,532128.5N_AN_AN_A
4C3181516,28,644126.5N_AN_AN_A
5C3191517,28,754126.5N_AN_AN_A
6C3201623,24,86688.5N_AN_AN_A
7C3211723,26,97793.6N_AN_AN_A
8C3221825,27,108893.8N_AN_AN_A
9C4282418,19,2799130.5N_AN_AN_A
10C4231920,21,111010185.5N_AN_AN_A
11C4242020,29,121111181.0N_AN_AN_A
12C4252122,29,131212152.5N_AN_AN_A
13C4262221,29,141414177.0N_AN_AN_A
14C4272322,28,141313164.5N_AN_AN_A
15C4292524,25,261515108.0N_AN_AN_A
16O121024,11717N_AN_AN_AN_A
17O131125,21818N_AN_AN_AN_A
18O119231616N_AN_AN_AN_A
19O141226,271919N_AN_AN_AN_A
20H3315N_AN_A7.33N_AN_AN_A
21H4416N_AN_A7.48N_AN_AN_A
22H5417N_AN_A7.48N_AN_AN_A
23H6518N_AN_A8.03N_AN_AN_A
24H7519N_AN_A8.03N_AN_AN_A
25H8620N_AN_A6.62N_AN_AN_A
26H9721N_AN_A6.02N_AN_AN_A
27H10822N_AN_A5.85N_AN_AN_A
28H1112N_AN_A10.7N_AN_AN_A
29H2213N_AN_A10.7N_AN_AN_A

Mass Spectra related

C12N14 Mass data:254.057908809
C13N14 Mass data:269.108231376
C12N15 Mass data:254.057908809
C13N15 Mass data:269.108231376

Miscellanea

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