Standard Compound Records

Database Entry: cq_07112

2D-Structure

3D-Structure

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Basic Information

Name:Dihydrocaffeic acid;3,4-Dihydroxyphenylpropionic acid
Synonyms:Dihydrocaffeic acid;3,4-Dihydroxyphenylpropionic acid;1078-61-1;C10447;3-(3,4-dihydroxyphenyl)propanoic acid;HMDB00423;;3,4-Dihydroxyhydrocinnamic acid;3,4-Dihydroxy-b-phenylpropionate;3,4-Dihydroxy-b-phenylpropionic acid;3,4-Dihydroxybenzenepropionate;3,4-Dihydroxybenzenepropionic acid;3,4-Dihydroxydihydrocinnamate;3,4-Dihydroxydihydrocinnamic acid;3,4-Dihydroxyhydrocinnamate;3,4-Dihydroxyphenylpropionate;3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamate;3,4-dihydroxy-(6CI,7CI,8CI)Hydrocinnamic acid;3-(3,4-Dihydroxyphenyl)propanoate;3-(3,4-Dihydroxyphenyl)propionate;3-(3,4-Dihydroxyphenyl)propionic acid;Dihydrocaffeate;Hydrocaffeate;Hydrocaffeic acid;3,4-dihydroxy-Benzenepropanoic acid
Molecular Weight:182.1733
Formula:C9H10O4
CAS:1078-61-1
Isomeric SMILES:C1=CC(=C(C=C1CCC(=O)O)O)O
Canonical SMILES:C1=CC(=C(C=C1CCC(=O)O)O)O
InChI:InChI=1/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13)
Experimental Water Solubility:428 mg/mL [HMP experimental]
Predicted Water Solubility:2.93 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.04 [Predicted by ALOGPS]; 0.988 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C10447
PubChem SID:12630
PubChem CID:348154
ChemIDplus:
CHEBI:
HMDB:|HMDB00423|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_4_dihydroxyhydrocinnamate|

NMR related

MMCD Experimental_NMR: expnmr_00694 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00423||

HMDB_PREDICTED_HNMR: HMDB00423 ||

HMDB_PREDICTED_CNMR: HMDB00423 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3161415,21,511121.5N_AN_A118.8
2C3151316,19,433117.0N_AN_A115.5
3C3171521,20,655114.5N_AN_A115.4
4C2232122,21,9,102233.8N_AN_A29.9
5C2222023,18,7,84436.3N_AN_A35.8
6C4211916,17,2366133.5N_AN_A131.8
7C4191715,20,1377144.5N_AN_A143.2
8C4201817,19,1488147.0N_AN_A144.8
9C4181622,12,1199177.5N_AN_A174.1
10O131119,21010N_AN_AN_AN_A
11O141220,31111N_AN_AN_AN_A
12O121018,11212N_AN_AN_AN_A
13O119181312N_AN_AN_AN_A
14H9823N_AN_A2.82N_AN_AN_A
15H10823N_AN_A2.82N_AN_AN_A
16H7722N_AN_A2.56N_AN_AN_A
17H8722N_AN_A2.56N_AN_AN_A
18H5516N_AN_A6.51N_AN_AN_A
19H4415N_AN_A6.51N_AN_AN_A
20H6617N_AN_A6.42N_AN_AN_A
21H2213N_AN_A9.83N_AN_AN_A
22H3314N_AN_A9.83N_AN_AN_A
23H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00423||

C12N14 Mass data:182.057908809
C13N14 Mass data:191.08810235
C12N15 Mass data:182.057908809
C13N15 Mass data:191.08810235

Miscellanea

Order_Status:DONE
Organism:hsa
Location:Fridge C UW Box 6 A6
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: