Standard Compound Records

Database Entry: cq_03135

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3-Hydroxyphenylacetate
Synonyms:3-Hydroxyphenylacetate;(3-Hydroxyphenyl)acetic acid;(m-Hydroxyphenyl)acetic acid;3-Hydroxybenzeneacetic acid;3-Hydroxyphenylacetic acid;621-37-4;Acetic acid, (m-hydroxyphenyl)- (8CI);Benzeneacetic acid, 3-hydroxy- (9CI);EINECS 210-684-4;M-HYDROXYPHENYLACETIC ACID;Metahydroxy phenylacetic acid;NSC 14360;2-(3-hydroxyphenyl)acetic acid;2-(3-hydroxyphenyl)ethanoic acid;HMDB00440;;(3-hydroxy-phenyl)-acetate;(3-hydroxy-phenyl)-acetic acid;3-hydroxy-benzeneacetate;3-hydroxy-benzeneacetic acid;m-hydroxyphenylacetate
Molecular Weight:152.14732
Formula:C8H8O3
CAS:621-37-4
Isomeric SMILES:C1=CC(=CC(=C1)O)CC(=O)O
Canonical SMILES:C1=CC(=CC(=C1)O)CC(=O)O
InChI:InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)
Experimental Water Solubility:1000.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:6.95 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.85 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):0.93 [Predicted by ALOGPS]; 1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05593
PubChem SID:155437
PubChem CID:12122
ChemIDplus:000621374
CHEBI:17445
HMDB:|HMDB00440|
PDB Component ID:|3HP|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00466 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00440||

HMDB_EXPERIMENTAL_CNMR: HMDB00440||

HMDB_EXPERIMENTAL_HSQC: HMDB00440||

HMDB_PREDICTED_HNMR: HMDB00440 ||

HMDB_PREDICTED_CNMR: HMDB00440 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121114,13,311130.5N_AN_AN_A
2C3141312,18,522122.5N_AN_AN_A
3C3131212,17,433114.5N_AN_AN_A
4C3151418,17,644115.5N_AN_AN_A
5C2191818,16,7,85548.5N_AN_AN_A
6C4181714,15,1966136.0N_AN_AN_A
7C4171613,15,1177159.0N_AN_AN_A
8C4161519,10,988176.0N_AN_AN_A
9O111017,299N_AN_AN_AN_A
10O10916,11010N_AN_AN_AN_A
11O98161110N_AN_AN_AN_A
12H7719N_AN_A3.49N_AN_AN_A
13H8719N_AN_A3.49N_AN_AN_A
14H3312N_AN_A6.97N_AN_AN_A
15H5514N_AN_A6.62N_AN_AN_A
16H4413N_AN_A6.54N_AN_AN_A
17H6615N_AN_A6.53N_AN_AN_A
18H2211N_AN_A9.83N_AN_AN_A
19H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00440||

C12N14 Mass data:152.047344123
C13N14 Mass data:160.074182826
C12N15 Mass data:152.047344123
C13N15 Mass data:160.074182826

Miscellanea

Order_Status:DONE
Organism:afu; atc; atu; bca; bcl; bha; bhe; bja; bma; bme; bms; bps; bqu; cps; dame; dar; dra; eca; ece; ecj; eco; ecs; gka; hdu; lpl; map; mlo; nfa; ngo; nma; nme; oih; pae; pai; par; pfl; plu; pmu; psb; psp; reu; rpa; rsp; sai; sec; sfl; sfx; sme; spt; sso; stm; sto; stt; sty; tth; ttj; vvy; ype; ypk; ypm; yps; hsa; azo; bpm; bte; bur; bxe; chy; fra; gme; ko; mes; nwi; pfo; reh; ret; rha; sbo; ssn; ypa; ypn; apl; dge; dsy; mpt; pap; pau; sen; sfv; ypi
Location:Fridge C UW Box 4 C7
Isomer:
Salt:
Data Source:kegg;hmdb;pdb
Similar Structure:
Comments: