Standard Compound Records

Database Entry: cq_10616

2D-Structure

3D-Structure

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Basic Information

Name:3,4-Dimethoxyphenylacetic acid
Synonyms:Acetic acid, (3,4-dimethoxyphenyl)- (6CI,7CI,8CI) ;(3,4-Dimethoxyphenyl)acetic acid;3,4-Dimethoxybenzeneacetic acid;Homoveratric acid;3,4-Dimethoxyphenylacetic acid;2-(3,4-dimethoxyphenyl)acetic acid;3,4-(Dimethoxy)benzeneacetic acid;93-40-3;Benzeneacetic acid, 3,4-dimethoxy-;Homoveratric Acid;HMDB00434;;(3,4-Dimethoxyphenyl)acetate;3,4-Dimethoxybenzeneacetate;3,4-Dimethoxyphenylacetate;Homoveratrate
Molecular Weight:196.19988
Formula:C10H12O4
CAS:93-40-3
Isomeric SMILES:COC1=C(C=C(C=C1)CC(=O)O)OC
Canonical SMILES:COC1=C(C=C(C=C1)CC(=O)O)OC
InChI:InChI=1/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
Experimental Water Solubility:
Predicted Water Solubility:13.8 mg/mL [MEYLAN,WM et al. (1996)]; 1.21 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.58 [Predicted by ALOGPS]; 1 [Predicted by PubChem via XLOGP]; 1.07 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:337574
PubChem CID:7139
ChemIDplus:
CHEBI:
HMDB:|HMDB00434|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|homoveratric_acid|

NMR related

MMCD Experimental_NMR: expnmr_00696 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00434||

HMDB_EXPERIMENTAL_HSQC: HMDB00434||

HMDB_PREDICTED_HNMR: HMDB00434 ||

HMDB_PREDICTED_CNMR: HMDB00434 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O161125,221414N_AN_AN_AN_A
2O151024,211313N_AN_AN_AN_A
3O14920,11111N_AN_AN_AN_A
4O138201211N_AN_AN_AN_A
5C2262120,23,11,126648.5N_AN_A40.6
6C1252016,8,9,102256.1N_AN_A55.8
7C1241915,5,6,71156.1N_AN_A55.8
8C4201514,13,261010176.0N_AN_A178.2
9C4221716,21,1999150.0N_AN_A148.9
10C4211615,22,1788148.5N_AN_A148.2
11C4231826,19,1877128.0N_AN_A125.6
12C3191422,23,455114.5N_AN_A111.2
13C3171221,18,244115.5N_AN_A112.5
14C3181323,17,333123.0N_AN_A121.5
15H1114N_AN_A12.35N_AN_AN_A
16H11726N_AN_A3.49N_AN_AN_A
17H12726N_AN_A3.49N_AN_AN_A
18H8625N_AN_A3.75N_AN_AN_A
19H9625N_AN_A3.75N_AN_AN_A
20H10625N_AN_A3.75N_AN_AN_A
21H5524N_AN_A3.83N_AN_AN_A
22H6524N_AN_A3.83N_AN_AN_A
23H7524N_AN_A3.83N_AN_AN_A
24H4419N_AN_A6.81N_AN_AN_A
25H2217N_AN_A6.86N_AN_AN_A
26H3318N_AN_A6.51N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00434||

C12N14 Mass data:196.073558874
C13N14 Mass data:206.107107252
C12N15 Mass data:196.073558874
C13N15 Mass data:206.107107252

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 H4
Isomer:
Salt:
Data Source:hmdb
Similar Structure:
Comments: