Standard Compound Records

Database Entry: cq_09083

2D-Structure

3D-Structure

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Basic Information

Name:trans-3-Hydroxycinnamate;3-Coumaric acid
Synonyms:trans-3-Hydroxycinnamate;3-Coumaric acid;588-30-7;C12621;3-(3-hydroxyphenyl)acrylic acid;3-(3-hydroxyphenyl)prop-2-enoic acid;m-Coumaric acid;3'-Hydroxycinnamate;3'-Hydroxycinnamic acid;3-(3-Hydroxyphenyl)acrylate;3-(3-Hydroxyphenyl)acrylsaeure;3-(3-hydroxyphenyl)-2-Propenoate;3-(3-hydroxyphenyl)-2-Propenoic acid;3-Coumarate;3-Hydroxycinnamate;3-Hydroxycinnamic acid;m-Coumarate;m-Hydroxycinnamate;m-Hydroxycinnamic acid;m-hydroxy-Cinnamate;m-hydroxy-Cinnamic acid;trans-3-Hydroxycinnamic acid;(E)-3-(3-hydroxyphenyl)prop-2-enoic acid
Molecular Weight:164.15802
Formula:C9H8O3
CAS:588-30-7
Isomeric SMILES:C1=CC(=CC(=C1)O)\C=C\C(=O)O
Canonical SMILES:C1=CC(=CC(=C1)O)C=CC(=O)O
InChI:InChI=1/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Experimental Water Solubility:
Predicted Water Solubility:1.08 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.71 [Predicted by ALOGPS]; 1.5 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C12621
PubChem SID:583011
PubChem CID:637541
ChemIDplus:
CHEBI:
HMDB:|HMDB01713|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|trans_3_hydroxycinnamic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00061 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01713||

HMDB_EXPERIMENTAL_HSQC: HMDB01713||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121215,14,311130.0N_AN_A130.0
2C3151512,20,622119.0N_AN_A119.3
3C3141412,19,533115.0N_AN_A119.1
4C3171720,19,866112.0N_AN_A117.6
5C3161613,20,744148.0N_AN_A144.3
6C3131316,18,455115.5N_AN_A114.6
7C4202015,17,1677136.5N_AN_A135.6
8C4191914,17,1188158.5N_AN_A157.9
9C4181813,10,999170.5N_AN_A167.8
10O111119,21010N_AN_AN_AN_A
11O101018,11111N_AN_AN_AN_A
12O99181211N_AN_AN_AN_A
13H3312N_AN_A7.04N_AN_AN_A
14H6615N_AN_A6.86N_AN_AN_A
15H5514N_AN_A6.61N_AN_AN_A
16H8817N_AN_A6.77N_AN_AN_A
17H7716N_AN_A7.61N_AN_AN_A
18H4413N_AN_A6.41N_AN_AN_A
19H2211N_AN_A9.83N_AN_AN_A
20H1110N_AN_A12.55N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01713||

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:bbr; bja; bma; bpa; bpe; bps; cgb; cgl; dmgr; dncr; eba; ece; ecj; eco; ecs; map; mlo; mpa; plu; pst; reu; rpa; rso; sil; sma; sme; bpm; bte; bur; fra; ko; pol; ret; rha; rme; rpb; rpc; ssn; hsa; afm; azo; bam; bba; bbt; bra; bxe; fal; mav; msm; nha; reh; rpd; rpe; sen; sit
Location:
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: