Standard Compound Records

Database Entry: cq_03292

2D-Structure

3D-Structure

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Basic Information

Name:Coumarine;Cumarin;2H-1-Benzopyran-2-one;1,2-Benzopyrone;2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone;5,6-Benzo-2-pyrone;Benzo-a-pyrone;cis-o-Coumarinic acid lactone;Coumarinic anhydride;o-Hydroxycinnamic acid lactone;Rattex;Tonka bean camphor
Synonyms:Coumarine;Cumarin;2H-1-Benzopyran-2-one;1,2-Benzopyrone;2-Propenoic acid, 3-(2-hydroxyphenyl)-, d-lactone;5,6-Benzo-2-pyrone;Benzo-a-pyrone;cis-o-Coumarinic acid lactone;Coumarinic anhydride;o-Hydroxycinnamic acid lactone;Rattex;Tonka bean camphor;2-Oxo-1,2-benzopyran;2-Propenoic acid, 3-(2-hydroxyphenyl)-, delta-lactone;2-Propenoic acid, 3-(2-hydroxyphenyl)-delta-lactone;2H-1-Benzopyran, 2-oxo-;2H-Benzo(b)pyran-2-one;3-(2-Hydroxyphenyl)-2-propenoic delta-lactone;5,6-Benzo-alpha-pyrone;5-17-10-00143 (Beilstein Handbook Reference);91-64-5;AI3-00753;BRN 0383644;Benzo-alpha-pyrone;CCRIS 181;COUMARIN;Caswell No. 259C;Cinnamic acid, o-hydroxy-, delta-lactone;Coumarinic lactone;EINECS 202-086-7;EPA Pesticide Chemical Code 127301;HSDB 1623;Kumarin [Czech];NCI C07103;NSC 8774;cis-o-Coumaric acid anhydride;o-Coumaric acid lactone;o-Hydroxycinnamic lactone;o-Hydroxyzimtsaure-lacton [German];chromen-2-one;HMDB01218;;Kumarin;1, 2-Benzopyrone;2-oxo-2H-1-Benzopyran;2H-Benzo[b]pyran-2-one;2H-Chromen-2-one;2H-chromen-2-one (ACD/Name 4.0);o-Hydroxyzimtsaure-lacton;{2H-Benzo[b]pyran-2-one}
Molecular Weight:146.14274
Formula:C9H6O2
CAS:91-64-5
Isomeric SMILES:C1=CC=C2C(=C1)C=CC(=O)O2
Canonical SMILES:C1=CC=C2C(=C1)C=CC(=O)O2
InChI:InChI=1/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Experimental Water Solubility:1.9 mg/ml [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:0.375 mg/ml (Predicted by HMP)
Experimental LogP(octanol-water):2.23
Predicted LogP(octanol-water):1.8 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05851
PubChem SID:150090
PubChem CID:323
ChemIDplus:000091645
CHEBI:28794
HMDB:|HMDB01218|
PDB Component ID:|COU|
MetaCyc ID:|COUMARIN|
UM-BBD ID:
BMRB ID:|coumarin|

NMR related

MMCD Experimental_NMR: expnmr_00036 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01218||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C310109,13,211125.5129.761N_A124.4
2C39910,12,122128.5139.385N_A131.8
3C3131310,17,533127.0135.557N_A128.5
4C312129,16,444121.5125.260N_A116.8
5C3141411,17,655143.5149.176N_A143.5
6C3111114,15,366113.5124.719N_A116.7
7C4171713,14,1677122.0124.211N_A118.9
8C4161612,17,888150.0167.235N_A154.1
9C4151511,7,899161.0166.027N_A160.6
10O77151010N_AN_AN_AN_A
11O8816,151111N_AN_AN_AN_A
12H2210N_AN_A7.388.461N_AN_A
13H119N_AN_A7.78.794N_AN_A
14H5513N_AN_A7.638.562N_AN_A
15H4412N_AN_A7.438.682N_AN_A
16H6614N_AN_A7.978.700N_AN_A
17H3311N_AN_A6.257.610N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01218||

C12N14 Mass data:146.036779437
C13N14 Mass data:155.066972977
C12N15 Mass data:146.036779437
C13N15 Mass data:155.066972977

Miscellanea

Order_Status:DONE
Organism:map; hsa; ko
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: