Standard Compound Records

Database Entry: cq_00821

2D-Structure

3D-Structure

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Basic Information

Name:3-(2-Hydroxyphenyl)propanoate;2-Hydroxyphenylpropanoate;3-(2-Hydroxyphenyl)propionic acid;Melilotate;3-(2-Hydroxyphenyl)propionate
Synonyms:3-(2-Hydroxyphenyl)propanoate;2-Hydroxyphenylpropanoate;3-(2-Hydroxyphenyl)propionic acid;Melilotate;3-(2-Hydroxyphenyl)propionate;495-78-3;Benzenepropanoic acid, 2-hydroxy-;o-Hydroxyphenylpropionic acid;3-(2-hydroxyphenyl)propanoic acid;3-(2-Hydroxyphenyl) propionate;3-(o-Hydroxyphenyl) propionic acid
Molecular Weight:166.1739
Formula:C9H10O3
CAS:495-78-3
Isomeric SMILES:C1=CC=C(C(=C1)CCC(=O)O)O
Canonical SMILES:C1=CC=C(C(=C1)CCC(=O)O)O
InChI:InChI=1/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
Experimental Water Solubility:
Predicted Water Solubility:2.76 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.12 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01198
PubChem SID:215100
PubChem CID:873
ChemIDplus:000495783
CHEBI:16104
HMDB:
PDB Component ID:
MetaCyc ID:|MELILOTATE|
UM-BBD ID:|c0398|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00394 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3151314,17,411121.5N_AN_A118.7
2C3141215,16,322127.5N_AN_A127.0
3C3171515,20,633129.0N_AN_A129.5
4C3161414,19,544116.0N_AN_A114.8
5C2222021,20,9,105527.3N_AN_A25.4
6C2211922,18,7,86636.6N_AN_A33.6
7C4201817,22,1977127.5N_AN_A126.8
8C4191716,20,1388155.0N_AN_A155.0
9C4181621,12,1199177.5N_AN_A174.0
10O131119,21010N_AN_AN_AN_A
11O121018,11111N_AN_AN_AN_A
12O119181211N_AN_AN_AN_A
13H9822N_AN_A2.82N_AN_AN_A
14H10822N_AN_A2.82N_AN_AN_A
15H7721N_AN_A2.56N_AN_AN_A
16H8721N_AN_A2.56N_AN_AN_A
17H4415N_AN_A6.77N_AN_AN_A
18H3314N_AN_A7.05N_AN_AN_A
19H6617N_AN_A6.95N_AN_AN_A
20H5516N_AN_A6.68N_AN_AN_A
21H2213N_AN_A9.83N_AN_AN_A
22H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:166.062994187
C13N14 Mass data:175.093187728
C12N15 Mass data:166.062994187
C13N15 Mass data:175.093187728

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 2 A4
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: