Standard Compound Records

Database Entry: cq_00389

2D-Structure

3D-Structure

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Basic Information

Name:Homogentisate;Homogentisic acid;2,5-Dihydroxyphenylacetic acid;2,5-Dihydroxyphenylacetate
Synonyms:Homogentisate;Homogentisic acid;2,5-Dihydroxyphenylacetic acid;2,5-Dihydroxyphenylacetate;(2,5-Dihydroxyphenyl)acetic acid;2,5-Dihydroxy-alpha-toluic acid;2,5-Dihydroxybenzeneacetic acid;4-10-00-01506 (Beilstein Handbook Reference);451-13-8;Acetic acid, (2,5-dihydroxyphenyl)-;Alcapton;BRN 2692860;Benzeneacetic acid, 2,5-dihydroxy-;EINECS 207-192-7;HOMOGENTISIC ACID;Homogentisate acid;Homogentisinic acid;NSC 88940;2-(2,5-dihydroxyphenyl)acetic acid;2-(2,5-dihydroxyphenyl)ethanoic acid;HMDB00130;;(2,5-dihydroxyphenyl)-Acetate;(2,5-dihydroxyphenyl)-Acetic acid;2,5-Dihydroxy-a-toluate;2,5-Dihydroxy-a-toluic acid;2,5-Dihydroxy-alpha-toluate;2,5-Dihydroxy-benzeneacetate;2,5-Dihydroxy-benzeneacetic acid;Homogentisinate
Molecular Weight:168.14672
Formula:C8H8O4
CAS:451-13-8
Isomeric SMILES:C1=CC(=C(C=C1O)CC(=O)O)O
Canonical SMILES:C1=CC(=C(C=C1O)CC(=O)O)O
InChI:InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Experimental Water Solubility:850 mg/mL at 25 oC [BEILSTEIN]
Predicted Water Solubility:8.27 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.86 [SANGSTER (1994)]
Predicted LogP(octanol-water):0.81 [Predicted by ALOGPS]; 0.887 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00544
PubChem SID:153174
PubChem CID:780
ChemIDplus:000451138
CHEBI:5755
HMDB:|HMDB00130|
PDB Component ID:|OMD|
MetaCyc ID:|HOMOGENTISATE|
UM-BBD ID:|c0108|
BMRB ID:|homogentisic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00219 ||

HMDB_EXPERIMENTAL_HSQC: HMDB00130||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3131214,17,411116.0N_AN_A114.1
2C3141313,18,522117.5N_AN_A117.4
3C3151417,19,633116.5N_AN_A115.5
4C2201919,16,7,84442.3N_AN_A35.6
5C4171613,15,1166151.5N_AN_A149.6
6C4181714,19,1277149.5N_AN_A147.7
7C4191815,20,1855128.0N_AN_A122.1
8C4161520,10,988176.0N_AN_A173.0
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
15H4413N_AN_A6.37N_AN_AN_A
16H5514N_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:aci; ana; atc; ath; atu; ava; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bja; bld; bli; bma; bmb; bme; bms; bpa; bpe; bps; bsu; btk; bur; cal; ccr; cel; cgb; cgl; chy; cjk; cme; cps; cta; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcin; ddha; ddi; ddpo; dfru; dkla; dme; dmgr; dncr; dre; dtan; dtni; dvu; dy; i; eath; eca; ecsi; egar; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; gox; gvi; hal; hdu; hin; hit; hsa; ilo; lpf; lpl; lpn; lpp; map; mba; mbo; mja; mlo; mma; mmu; msu; mtc; mth; mtu; nfa; noc; nph; pae; pfl; pfo; pha; plu; pma; pmm; pmn; pmt; ppr; ppu; psb; psp; pst; pto; pub; rba; reu; rno; rpa; rso; rsp; sco; sep; ser; sil; sma; sme; son; spa; spb; spz; sso; ssp; sth; syc; syn; syw; tfu; tth; vch; vfi; vpa; vvu; vvy; xac; xcb; xcc; xcv; xoo; ype; ypk; ypm; yps; zmo; aau; aav; aba; abo; ade; aha; ajs; aph; azo; bam; bbk; bch; bcn; bmf; bpm; bte; btl; bxe; cff; chu; csa; cya; cyb; dyli; ech; eci; ecp; ecsv; emte; esja; espu; fal; fra; fth; gfo; hac; hch; hne; hpa; hso; jan; ko; lsa; mav; mes; mmr; msm; mst; mxa; nar; nca; nha; osa; pat; pcr; pde; pen; pmi; pna; pol; ptr; rde; reh; ret; rha; rle; rme; rpb; rpc; rpd; rpe; saa; sab; sal; saz; sdn; sfr; she; shm; shw; sit; sph; spi; spj; spk; sru; ssc; sus; syd; sye; syf; ter; xla; ypa; ypn; afer243159; anthra; asp62977; asp76114; avar240292; babo262698; bant260779; bant261594; bbac264462; bbro518; bcer1396; bcer226900; bcer288681; bjap224911; bmal243160; bpar519; bper520; bpse28450; bsub1423; btha57975; caulo; ccav227941; cdip1717; ceff196164; cglu196627; cmur83560; cpel335992; cpne115711; cvio243365; ddes207559; dvul882; ecar218491; ecol83334-1; frant; gkau235909; goxy290633; gsul35554; gvio251221; hche349521; human; iloi283942; lint189518; lpne272624; lpne297245; lpne297246; meta; mlot381; msme246196; mtbcdc; mxan246197; nfar247156; noce323261; nsp103690; paer287; pcar338963; pflu205922; phal326442; ppro298386; psyr223283; ptor263820; reut264198; rpal258594; rrub269796; rsol305; rsph272943; save227882; sboy300268; scoe1902; sdys300267; smel382; sone211586; spom246200; ssol2287; vcho243277; vcho; vpar223926; vvul196600; vvul216895; xaxo190486; xcam314565; ypes187410; acb; afm; afw; ani; aor; apl; bay; bbt; bcy; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cbd; cbo; ccv; cfa; cha; cmi; dge; dno; eli; fjo; fps; ftw; gga; har; hbu; llm; mbb; mfa; mmc; mms; mmw; mpt; msi; nis; nmc; oan; ots; pap; pau; pic; pmy; ppf; prw; rci; sbl; sbm; sen; shn; slo; smd; spc; spf; ssa; stp; sun; swi; syr; syx; vco; vei; xau; xom; ypi
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: