Standard Compound Records

Database Entry: cq_07135

2D-Structure

3D-Structure

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Basic Information

Name:Isoferulic acid
Synonyms:Isoferulic acid;537-73-5;C10470;3-(3-hydroxy-4-methoxy-phenyl)acrylic acid;3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoic acid;HMDB00955;;3-Hydroxy-4-methoxycinnamic acid;3-Hydroxy-4-methoxycinnamate;3-hydroxy-4-methoxy-Cinnamate;3-hydroxy-4-methoxy-Cinnamic acid;Hesperetate;Hesperetic acid;Isoferulate
Molecular Weight:194.184
Formula:C10H10O4
CAS:537-73-5
Isomeric SMILES:COC1=C(C=C(C=C1)\C=C\C(=O)O)O
Canonical SMILES:COC1=C(C=C(C=C1)C=CC(=O)O)O
InChI:InChI=1/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Experimental Water Solubility:
Predicted Water Solubility:7.19 mg/mL [MEYLAN,WM et al. (1996)]; 0.882 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.56 [Predicted by ALOGPS]; 1.4 [Predicted by PubChem via XLOGP]; 1.42 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C10470
PubChem SID:12653
PubChem CID:736186
ChemIDplus:
CHEBI:
HMDB:|HMDB00955|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_hydroxy_4_methoxycinnamic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00636 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00955||

HMDB_EXPERIMENTAL_HSQC: HMDB00955||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1242214,8,9,101156.1N_AN_AN_A
2C3181616,23,622120.0N_AN_AN_A
3C3161418,22,444115.5N_AN_AN_A
4C3191723,21,766113.0N_AN_AN_A
5C3171515,23,533148.0N_AN_AN_A
6C3151317,20,355115.5N_AN_AN_A
7C4232118,19,1777129.0N_AN_AN_A
8C4222016,21,1499150.5N_AN_AN_A
9C4211919,22,1388145.5N_AN_AN_A
10C4201815,12,111010170.5N_AN_AN_A
11O131121,21111N_AN_AN_AN_A
12O121020,11212N_AN_AN_AN_A
13O119201312N_AN_AN_AN_A
14O141224,221414N_AN_AN_AN_A
15H8824N_AN_A3.86N_AN_AN_A
16H9824N_AN_A3.86N_AN_AN_A
17H10824N_AN_A3.86N_AN_AN_A
18H6618N_AN_A7.06N_AN_AN_A
19H4416N_AN_A6.88N_AN_AN_A
20H7719N_AN_A7.23N_AN_AN_A
21H5517N_AN_A7.61N_AN_AN_A
22H3315N_AN_A6.41N_AN_AN_A
23H2213N_AN_A9.83N_AN_AN_A
24H1112N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00955||

C12N14 Mass data:194.057908809
C13N14 Mass data:204.091457187
C12N15 Mass data:194.057908809
C13N15 Mass data:204.091457187

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 A5
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: