Standard Compound Records

Database Entry: cq_00167

2D-Structure

3D-Structure

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Basic Information

Name:3,4-Dihydroxybenzoate;3,4-Dihydroxybenzoic acid;Protocatechuate;Protocatechuic acid
Synonyms:3,4-Dihydroxybenzoate;3,4-Dihydroxybenzoic acid;Protocatechuate;Protocatechuic acid;3,4-DIHYDROXYBENZOIC ACID;4,5-Dihydroxybenzoic acid;4-10-00-01459 (Beilstein Handbook Reference);4-Carboxy-1,2-dihydroxybenzene;99-50-3;BRN 1448841;Benzoic acid, 3,4-dihydroxy-;Benzoic acid, 3,4-dihydroxy- (9CI);CCRIS 6291;EINECS 202-760-0;NSC 16631;Protocatehuic acid;3,4-dihydroxybenzoic acid;2,4-Dihydroxybenzoate;2,4-Dihydroxybenzoic acid;b-Resorcylate;b-Resorcylic acid;beta-Resorcylate;beta-Resorcylic acid;3,4-dihydrobenzoic acid;Pca
Molecular Weight:154.12014
Formula:C7H6O4
CAS:99-50-3
Isomeric SMILES:C1=CC(=C(C=C1C(=O)O)O)O
Canonical SMILES:C1=CC(=C(C=C1C(=O)O)O)O
InChI:InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
Experimental Water Solubility:37.5 mg/mL [HMP experimental]; 18.2 mg/mL at 14 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:12.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.86 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.32 [Predicted by ALOGPS]; 0.786 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00230
PubChem SID:150509
PubChem CID:72
ChemIDplus:000099503
CHEBI:16798
HMDB:|HMDB01856|
PDB Component ID:|DHB|
MetaCyc ID:|3,4-DIHYDROXYBENZOATE|
UM-BBD ID:|c0120|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00369 ||

HMDB_EXPERIMENTAL_HNMR: HMDB01856||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121211,17,511124.5N_AN_A122.0
2C3111112,15,422117.0N_AN_A115.2
3C3131317,16,633117.5N_AN_A116.6
4C4171712,13,1444124.0N_AN_A121.7
5C4151511,16,955152.5N_AN_A150.0
6C4161613,15,1066147.0N_AN_A144.9
7C4141417,8,777169.5N_AN_A167.3
8O9915,288N_AN_AN_AN_A
9O101016,399N_AN_AN_AN_A
10O8814,11010N_AN_AN_AN_A
11O77141110N_AN_AN_AN_A
12H5512N_AN_A7.59N_AN_AN_A
13H4411N_AN_A6.77N_AN_AN_A
14H6613N_AN_A7.43N_AN_AN_A
15H229N_AN_A9.83N_AN_AN_A
16H3310N_AN_A9.83N_AN_AN_A
17H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB01856||

C12N14 Mass data:154.026608681
C13N14 Mass data:161.050092546
C12N15 Mass data:154.026608681
C13N15 Mass data:161.050092546

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; ago; ana; ape; atc; atu; ava; baa; bab; ban; bar; bas; bat; bbr; bca; bce; bcl; bcz; bfl; bfs; bha; bhe; bja; bld; bli; blo; bma; bmb; bme; bms; bpa; bpe; bps; bqu; bsu; bth; btk; buc; bur; cab; cac; cal; cbu; cca; ccr; cdi; cef; cgb; cgl; chy; cje; cjk; cjr; cme; cmu; cne; cpa; cpe; cpj; cpn; cps; cpt; ctc; cte; ctr; cvi; dar; dbmo; ddha; deh; det; dfru; dmgr; dncr; dps; dra; dtni; dvu; eba; eca; ecc; ece; ecj; eco; ecs; efa; egma; ehvu; elco; emtr; eosa; esbi; esof; estu; etae; ezma; fnu; ftu; gka; gox; gsu; gvi; hal; hdu; hhe; hin; hit; hma; hpj; hpy; hsa; ilo; lic; lil; lin; lla; lmf; lmo; lpf; lpl; lpn; lpp; lxx; mac; map; mba; mbo; mca; mja; mka; mle; mlo; mma; mmp; mmu; mpa; msu; mtc; mth; mtu; neu; nfa; ngo; nma; nme; noc; nph; nwi; oih; pab; pac; pae; pai; par; pfl; pfo; pfu; pgi; pha; plu; pma; pmm; pmn; pmt; pmu; ppr; ppu; psb; psp; pst; pto; pub; rba; rco; reu; rfe; rpa; rso; rty; sac; sag; sai; sak; sam; san; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; sha; sil; sma; sme; smu; son; spa; spb; spg; spm; spn; spo; spr; sps; spt; spy; spz; sso; ssp; stc; sth; stl; stm; sto; stt; sty; syc; syn; syw; tac; tbd; tel; tfu; tko; tma; tte; tth; ttj; tvo; twh; tws; vch; vfi; vpa; vvu; vvy; wsu; xac; xcb; xcc; xcv; xfa; xft; xoo; ype; ypk; ypm; yps; zmo; aau; aav; abo; ace; ade; aeh; aha; ajs; art; azo; bam; bbk; bcc; bch; bci; bcn; bfr; bmf; bpm; bpn; bte; btl; bxe; cch; cff; chu; cno; cpf; cph; cpr; crp; csa; cta; cya; cyb; dde; dge; dvl; eci; ecp; esja; fal; fra; ftf; fth; ftl; gbe; gfo; gme; hac; hha; hne; hpa; hso; hwa; jan; ko; lsa; lsl; lwe; mag; maq; mav; mbu; mes; mfa; mgm; mkm; mmc; mmr; msm; mst; mta; mtp; mva; nar; nca; net; nha; nmu; osa; pat; pca; pcr; pde; pen; pin; pis; plt; pmi; pna; pol; ppd; rbe; rde; reh; ret; rfr; rha; rle; rma; rme; rpb; rpc; rpd; rpe; rru; rsp; rxy; saa; sab; sal; sao; sat; saz; sbo; sde; sdn; sdy; sfr; sfu; sgl; she; shm; shw; sit; spd; sph; spi; spj; spk; sru; ssn; sus; swo; syd; sye; syf; syg; tcx; tdn; ter; ypa; ypn; afer243159; anae240017; asp62977; asp76114; avar240292; babo262698; baph198804; bbac264462; bbro518; bhal86665; bjap224911; blic279010; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsui204722; bthe226186; caulo; cbur227377; ceff196164; cglu196627-1; cglu196627; cjei306537; cjej195099; cpel335992; cper1502; ctep194439; cvio243365; daro159087; ddes207559; ecan269484; gmet269799; goxy290633; gsul35554; hduc233412; hinf281310; hinf71421; hmar272569; hsp64091; human; laci272621; llac1360; lpla220668; lpne272624; mace188937; mlot381; mmar267377; mtbcdc; mthe187420; neur228410; ngon242231; nmul323848; noce323261; nwin323098; oihe182710; pacn267747; paer287; parc259536; pcar338963; pfa; pmar74546; psp117; rcon781; reut264198; rfel315456; rsph272943; rtyp257363; save227882; sboy300268; scoe1902; sdys300267; selo1140; sent209261; sent295319; sent90370; smel382; spom246200; ssol2287; ssp1131-1; ssp1131; sthe292459; taci2303; tcru317025; tden292415; tthe300852; tvol50339; vcho243277; vfis312309; vpar223926; vvul216895; wsp80849; xaxo190486; xcam314565; ypes632; ypse273123; zmob264203; acr; afm; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; cfa; har; llm; mjl; mms; mmw; oan; ots; pap; pau; ppf; sen; smd; swi; vei; xau; xom
Location:Fridge C UW Box 1 A1
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:
Comments: