Standard Compound Records

Database Entry: cq_05938

2D-Structure

3D-Structure

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Basic Information

Name:Esculetin
Synonyms:Esculetin;2H-1-Benzopyran-2-one, 6,7-dihydroxy- (9CI);305-01-1;5-18-03-00202 (Beilstein Handbook Reference);6,7-DIHYDROXYCOUMARIN;6,7-Dihydroxy-2-benzopyrone;6,7-Dihydroxy-2H-1-benzopyran-2-one;Aesculetin;Asculetine;BRN 0152788;CCRIS 7065;Cichorigenin;Cichoriin aglucon;Cichoriin aglycon;Coumarin, 6,7-dihydroxy-;EINECS 206-161-5;Esculatin;Esculetol;Esculin aglucon;Esculin aglycon;NSC 26428;6,7-dihydroxychromen-2-one
Molecular Weight:178.14154
Formula:C9H6O4
CAS:305-01-1
Isomeric SMILES:C1=C2C=C(C(=O)C=C2OC(=C1)O)O
Canonical SMILES:C1=C2C=C(C(=O)C=C2OC(=C1)O)O
InChI:InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10,12H
Experimental Water Solubility:
Predicted Water Solubility:3210 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.55 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C09263
PubChem SID:152570
PubChem CID:9364
ChemIDplus:000305011
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
1C3121211,19,411119.5N_AN_AN_A
2C3111112,16,32271.4N_AN_AN_A
3C3141419,17,633107.5N_AN_AN_A
4C3131315,18,54493.6N_AN_AN_A
5C4191912,14,1855121.5N_AN_AN_A
6C4161611,8,1099143.0N_AN_AN_A
7C4171714,15,966147.5N_AN_AN_A
8C4151513,17,777181.0N_AN_AN_A
9C4181813,19,1088177.0N_AN_AN_A
10O8816,11212N_AN_AN_AN_A
11O9917,21010N_AN_AN_AN_A
12O77151111N_AN_AN_AN_A
13O101016,181313N_AN_AN_AN_A
14H4412N_AN_A6.46N_AN_AN_A
15H3311N_AN_A5.49N_AN_AN_A
16H6614N_AN_A7.06N_AN_AN_A
17H5513N_AN_A6.02N_AN_AN_A
18H118N_AN_A15.0N_AN_AN_A
19H229N_AN_A10.7N_AN_AN_A

Mass Spectra related

C12N14 Mass data:178.026608681
C13N14 Mass data:187.056802221
C12N15 Mass data:178.026608681
C13N15 Mass data:187.056802221

Miscellanea

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