Standard Compound Records

Database Entry: cq_00439

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:2,5-Dihydroxybenzoate;Gentisic acid;Hydroquinonecarboxylic acid;Gentisate
Synonyms:2,5-Dihydroxybenzoate;Gentisic acid;Hydroquinonecarboxylic acid;Gentisate;2,5-DIHYDROXYBENZOIC ACID;2,5-Dhba;2,5-Dioxybenzoic acid;4-10-00-01441 (Beilstein Handbook Reference);490-79-9;4955-90-2;5-Hydroxysalicylic acid;AI3-60431;Acide gentisique [INN-French];Acido 2,5-diidrossibenzoico [Italian];Acido gentisico [INN-Spanish];Acidum gentisicum [INN-Latin];BRN 2209119;Benzoic acid, 2,5-dihydroxy-;EINECS 207-718-5;Gensigen;Gensigon;Kyselina 2,5-dihydroxybenzoova [Czech];Kyselina gentisinova [Czech];NSC 27224;Salicylic acid, 5-hydroxy-;2,5-dihydroxybenzoic acid;HMDB00152;;2,5-Dioxybenzoate;3,6-Dihydroxybenzoate;3,6-Dihydroxybenzoic acid;5-Hydroxysalicylate;5-hydroxy-Salicylate;5-hydroxy-Salicylic acid;Carboxyhydroquinone;Dihydroxybenzoicacid;Gentisinate;Gentisinic acid;Hydroquinonecarboxylate
Molecular Weight:154.12014
Formula:C7H6O4
CAS:490-79-9;4955-90-2
Isomeric SMILES:C1=CC(=C(C=C1O)C(=O)O)O
Canonical SMILES:C1=CC(=C(C=C1O)C(=O)O)O
InChI:InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Experimental Water Solubility:5.0 mg/mL at 5 oC [MERCK (1989)]
Predicted Water Solubility:11.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.74 [SANGSTER (1994)]
Predicted LogP(octanol-water):1.23 [Predicted by ALOGPS]; 1.386 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00628
PubChem SID:153543
PubChem CID:3469
ChemIDplus:000490799
CHEBI:17189
HMDB:|HMDB00152|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0325|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00358 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00152||

HMDB_EXPERIMENTAL_HSQC: HMDB00152||

HMDB_PREDICTED_HNMR: HMDB00152 ||

HMDB_PREDICTED_CNMR: HMDB00152 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,15,411122.5N_AN_A123.9
2C3121211,16,522117.0N_AN_A114.9
3C3131315,17,633117.5N_AN_A117.9
4C4151511,13,944151.0N_AN_A149.5
5C4161612,17,1066155.0N_AN_A154.5
6C4171713,16,1455116.5N_AN_A112.8
7C4141417,8,777169.5N_AN_A172.0
8O9915,288N_AN_AN_AN_A
9O101016,399N_AN_AN_AN_A
10O8814,11010N_AN_AN_AN_A
11O77141110N_AN_AN_AN_A
12H4411N_AN_A6.9N_AN_AN_A
13H5512N_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: HMDB00152||

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:bja; bur; cgb; dfru; dmgr; eba; epta; hsa; map; mmu; reu; rno; rso; sec; sil; spt; stm; stt; sty; aau; azo; bta; bxe; ddha; ko; mes; pol; rde; reh; rha; xla; abo; aci; afm; aor; atc; atu; baa; ban; bat; bay; bbt; bca; bcl; bcn; bcz; bma; bme; bmf; bml; bmn; bmv; bpd; bpl; bpm; bps; bra; bte; btk; cbd; cfa; cgl; dno; eath; egma; egra; ehvu; eles; emte; emtr; esbi; esof; estu; etae; evvi; ezma; fal; ftw; gga; hso; jan; mav; mbo; mfa; mlo; mmc; mms; msm; mtc; mtu; nfa; ots; pap; pau; pen; psp; rba; ret; rle; rme; rsp; saa; sab; sco; sen; sep; ser; sma; sme; ssp; tfu; tth; ypi
Location:Fridge C UW Box 1 F3
Isomer:
Salt:
Data Source:kegg;hmdb;um-bbd
Similar Structure:
Comments: