Standard Compound Records

Database Entry: cq_10062

2D-Structure

3D-Structure

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Basic Information

Name:6-Hydroxyflavanone
Synonyms:6-Hydroxyflavanone;4250-77-5;C14221;6-hydroxy-2-phenyl-chroman-4-one
Molecular Weight:240.25398
Formula:C15H12O3
CAS:4250-77-5
Isomeric SMILES:C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3
Canonical SMILES:C1C(OC2=C(C1=O)C=C(C=C2)O)C3=CC=CC=C3
InChI:InChI=1/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2/t15-/m1/s1
Experimental Water Solubility:
Predicted Water Solubility:0.02 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):3.23 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14221
PubChem SID:7847031
PubChem CID:2734580
ChemIDplus:
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
1C3161317,18,211127.5N_AN_AN_A
2C3171416,21,322129.0N_AN_AN_A
3C3181416,22,432129.0N_AN_AN_A
4C3211717,28,744127.0N_AN_AN_A
5C3221718,28,854127.0N_AN_AN_A
6C3191520,25,566121.0N_AN_AN_A
7C3201619,26,677115.5N_AN_AN_A
8C3231825,27,988115.0N_AN_AN_A
9C2292430,24,10,119942.7N_AN_AN_A
10C4282321,22,301010140.5N_AN_AN_A
11C4252019,23,141111150.0N_AN_AN_A
12C4262120,27,151414149.5N_AN_AN_A
13C4272223,26,241212121.5N_AN_AN_A
14C3302529,28,15,12151579.0N_AN_AN_A
15C4241929,27,131313197.0N_AN_AN_A
16O141125,11616N_AN_AN_AN_A
17O1310241717N_AN_AN_AN_A
18O151226,301818N_AN_AN_AN_A
19H10829N_AN_A3.135N_AN_AN_A
20H11829N_AN_A3.385N_AN_AN_A
21H12930N_AN_A5.51N_AN_AN_A
22H2216N_AN_A7.37N_AN_AN_A
23H3317N_AN_A7.25N_AN_AN_A
24H4318N_AN_A7.25N_AN_AN_A
25H7621N_AN_A7.19N_AN_AN_A
26H8622N_AN_A7.19N_AN_AN_A
27H5419N_AN_A6.8N_AN_AN_A
28H6520N_AN_A6.96N_AN_AN_A
29H9723N_AN_A7.25N_AN_AN_A
30H1114N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:240.078644251
C13N14 Mass data:255.128966818
C12N15 Mass data:240.078644251
C13N15 Mass data:255.128966818

Miscellanea

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