Standard Compound Records

Database Entry: cq_01143

2D-Structure

3D-Structure

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Basic Information

Name:2-Coumarate;trans-2-Hydroxycinnamate;trans-2-Hydroxycinnamic acid;2-Coumaric acid;o-Coumaric acid
Synonyms:2-Coumarate;trans-2-Hydroxycinnamate;trans-2-Hydroxycinnamic acid;2-Coumaric acid;o-Coumaric acid;(E)-3-(2-Hydroxyphenyl)-2-propenoic acid;(E)-o-Hydroxycinnamic acid;2-Hydroxycinnamic acid, (E)-;2-Propenoic acid, 3-(2-hydroxyphenyl)-, (2E)-;2-Propenoic acid, 3-(2-hydroxyphenyl)-, (E)- (9CI);4-10-00-00999 (Beilstein Handbook Reference);614-60-8;BRN 1100900;CCRIS 5834;CINNAMIC ACID, o-HYDROXY-, (E)-;EINECS 210-386-4;NSC 32952;trans-o-Coumaric acid;trans-o-Hydroxycinnamic acid;3-(2-hydroxyphenyl)acrylic acid;3-(2-hydroxyphenyl)prop-2-enoic acid
Molecular Weight:164.15802
Formula:C9H8O3
CAS:614-60-8
Isomeric SMILES:C1=CC=C(C(=C1)C=CC(=O)O)O
Canonical SMILES:C1=CC=C(C(=C1)C=CC(=O)O)O
InChI:InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+
Experimental Water Solubility:
Predicted Water Solubility:2.71E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.59 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01772
PubChem SID:155280
PubChem CID:11968
ChemIDplus:000614608
CHEBI:18125
HMDB:
PDB Component ID:|2HC|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00392 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131312,16,411121.5N_AN_A119.4
2C3121213,15,322129.5N_AN_A131.3
3C3161613,20,733128.0N_AN_A128.6
4C3151512,19,644116.0N_AN_A118.3
5C3171714,20,855148.0N_AN_A139.7
6C3141417,18,566115.5N_AN_A116.2
7C4202016,17,1977116.5N_AN_A121.0
8C4191915,20,1188158.5N_AN_A156.6
9C4181814,10,999170.5N_AN_A168.1
10O111119,21010N_AN_AN_AN_A
11O101018,11111N_AN_AN_AN_A
12O99181211N_AN_AN_AN_A
13H4413N_AN_A7.02N_AN_AN_A
14H3312N_AN_A7.06N_AN_AN_A
15H7716N_AN_A7.13N_AN_AN_A
16H6615N_AN_A6.68N_AN_AN_A
17H8817N_AN_A7.88N_AN_AN_A
18H5514N_AN_A6.24N_AN_AN_A
19H2211N_AN_A9.83N_AN_AN_A
20H1110N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:164.047344123
C13N14 Mass data:173.077537663
C12N15 Mass data:164.047344123
C13N15 Mass data:173.077537663

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 2 G5
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:|cq_02113||cq_03281|
Comments: