Standard Compound Records

Database Entry: cq_00794

2D-Structure

3D-Structure

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Basic Information

Name:3,4-Dihydroxyphenylacetate;3,4-Dihydroxyphenylacetic acid;3,4-Dihydroxyphenyl acetate;3,4-Dihydroxyphenyl acetic acid;Homoprotocatechuate
Synonyms:3,4-Dihydroxyphenylacetate;3,4-Dihydroxyphenylacetic acid;3,4-Dihydroxyphenyl acetate;3,4-Dihydroxyphenyl acetic acid;Homoprotocatechuate;(3,4-DIHYDROXYPHENYL)ACETIC ACID;102-32-9;3,4-Dihydroxy-phenylacetic acid;3,4-Dihydroxybenzeneacetic acid;4-10-00-01509 (Beilstein Handbook Reference);AI3-52339;Acetic acid, (3,4-dihydroxyphenyl)-;BA 2773;BRN 2211017;Benzeneacetic acid, 3,4-dihydroxy- (9CI);CCRIS 3765;Dihydroxyphenylacetic acid;Dopac;Dopacetic acid;EINECS 203-024-1;Homogentisic acid;Homoprotocatechuic acid;NSC 73191;2-(3,4-dihydroxyphenyl)acetic acid;2-(3,4-dihydroxyphenyl)ethanoic acid;HMDB01336;;(3,4-Dihydroxyphenyl)acetate;(3,4-dihydroxyphenyl)-Acetic acid;3,4-Dihydroxybenzeneacetate;Dihydroxyphenylacetate;Dopacetate
Molecular Weight:168.14672
Formula:C8H8O4
CAS:102-32-9
Isomeric SMILES:C1=CC(=C(C=C1CC(=O)O)O)O
Canonical SMILES:C1=CC(=C(C=C1CC(=O)O)O)O
InChI:InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Experimental Water Solubility:4 mg/mL [HMP experimental]
Predicted Water Solubility:86.2 mg/mL [MEYLAN,WM et al. (1996)]; 7.14 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.98 [SANGSTER (1994)]
Predicted LogP(octanol-water):0.93 [Predicted by ALOGPS]; 0.887 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01161
PubChem SID:150688
PubChem CID:547
ChemIDplus:000102329
CHEBI:17612
HMDB:|HMDB01336|
PDB Component ID:|DHY|
MetaCyc ID:|CPD-782|
UM-BBD ID:|c0272|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00374 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01336||

HMDB_EXPERIMENTAL_HSQC: HMDB01336||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141313,19,511123.5N_AN_A120.0
2C3131214,17,422117.5N_AN_A116.5
3C3151419,18,633116.5N_AN_A115.3
4C2201919,16,7,84448.5N_AN_A40.4
5C4191814,15,2055128.5N_AN_A125.6
6C4171613,18,1166146.0N_AN_A143.9
7C4181715,17,1277147.5N_AN_A144.9
8C4161520,10,988176.0N_AN_A173.2
9O111017,299N_AN_AN_AN_A
10O121118,31010N_AN_AN_AN_A
11O10916,11111N_AN_AN_AN_A
12O98161211N_AN_AN_AN_A
13H7720N_AN_A3.49N_AN_AN_A
14H8720N_AN_A3.49N_AN_AN_A
15H5514N_AN_A6.45N_AN_AN_A
16H4413N_AN_A6.44N_AN_AN_A
17H6615N_AN_A6.36N_AN_AN_A
18H2211N_AN_A9.83N_AN_AN_A
19H3312N_AN_A9.83N_AN_AN_A
20H1110N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:168.042258745
C13N14 Mass data:176.069097448
C12N15 Mass data:168.042258745
C13N15 Mass data:176.069097448

Miscellanea

Order_Status:DONE
Organism:afu; atc; atu; ava; bbr; bca; bcl; bcz; bha; bhe; bja; bld; bli; bma; bme; bms; bps; bqu; btk; bur; cal; cel; cps; dame; dar; dcgr; dcin; ddha; dfru; dkla; dkwa; dmgr; dncr; dra; dtni; dyli; eca; ece; ecj; eco; ecs; ecsi; egar; epta; esbi; esof; gka; gox; hdu; hsa; lpl; map; mbo; mlo; mmu; mtu; nfa; ngo; nma; nme; oih; pae; pai; par; pfl; plu; pmu; psb; psp; reu; rno; rpa; rsp; sai; sce; sec; sfl; sfx; sil; sme; spo; spt; sso; stm; sto; stt; sty; tth; ttj; vvy; ype; ypk; ypm; yps; azo; bam; bch; bcn; bpm; bta; bte; bxe; cch; chy; cpr; dsba; dsmi; dspd; emte; fra; gme; ko; mag; mes; mva; nwi; pen; pfo; reh; ret; rha; rpb; sbo; ssn; xla; ypa; ypn; aful2234; asp62977; avar240292; babo262698; bbro518; bhen283166; bjap224911; bmal243160; bmel359391; bpse28450; bqui283165; bsui204722; cglu196627-1; cjei306537; cpel335992; cvio243365; daro159087; ddes207559; gkau235909; goxy290633; human; mcap243233; mjan243232; neur228410; nfar247156; nmen65699; noce323261; nwin323098; oihe182710; paer287; parc259536; pgin242619; plum243265; ppro298386; psp117; rcon781; reut264198; rfel315456; rpal258594; rsph272943; sboy300268; sent209261; sent295319; sent90370; sfle198214; spom246200; spyo295319; telo197221; tthe300852; vcho243277; vfis312309; vpar223926; vvul216895; xaxo190486; xcam314565; ypes187410; ypes632; ypse273123; zmob264203; ade; afm; ani; aor; apl; bbt; bml; bmn; bpd; bpl; bra; bvi; cfa; dge; dme; dsy; gga; mbb; mgi; mmw; mpt; pap; pau; pic; sen; sfv; ypi; ypp
Location:Fridge C UW Box 1 J1
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: