Standard Compound Records

Database Entry: cq_00943

2D-Structure

3D-Structure

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Basic Information

Name:Gallate;Gallic acid;3,4,5-Trihydroxybenzoic acid;3,4,5-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid
Synonyms:Gallate;Gallic acid;3,4,5-Trihydroxybenzoic acid;3,4,5-Trihydroxybenzoate;Pyrogallol-5-carboxylic acid;149-91-7;3-10-00-02070 (Beilstein Handbook Reference);AI3-16412;BRN 2050274;Benzoic acid, 3,4,5-trihydroxy-;CCRIS 5523;EINECS 205-749-9;GALLIC ACID;Gallic acid, tech.;HSDB 2117;Kyselina 3,4,5-trihydroxybenzoova [Czech];Kyselina gallova [Czech];NSC 20103;3,4,5-trihydroxybenzoic acid;Gallic acid polymer;Galop;3,4,5-trihydroxybenzoic acid (ACD/Name 4.0);Kyselina gallova;Kyselina 3,4,5-trihydroxybenzoova
Molecular Weight:170.11954
Formula:C7H6O5
CAS:149-91-7
Isomeric SMILES:C1=C(C=C(C(=C1O)O)O)C(=O)O
Canonical SMILES:C1=C(C=C(C(=C1O)O)O)C(=O)O
InChI:InChI=1/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
Experimental Water Solubility:11.9 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:4.91 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.70 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.17 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01424
PubChem SID:152177
PubChem CID:370
ChemIDplus:000149917
CHEBI:30778
HMDB:|HMDB05807|
PDB Component ID:
MetaCyc ID:|CPD-183|
UM-BBD ID:|c0006|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00387 ||

HMDB_EXPERIMENTAL_HSQC: HMDB05807||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C312918,15,511110.0N_AN_A109.0
2C313918,16,621110.0N_AN_A109.0
3C4181312,13,1433125.5N_AN_A120.7
4C4151112,17,944148.5N_AN_A145.3
5C4161113,17,1054148.5N_AN_A145.3
6C4171215,16,1166141.0N_AN_A137.9
7C4141018,8,777169.5N_AN_A167.8
8O9715,288N_AN_AN_AN_A
9O10716,398N_AN_AN_AN_A
10O11817,41010N_AN_AN_AN_A
11O8614,11111N_AN_AN_AN_A
12O75141211N_AN_AN_AN_A
13H5412N_AN_A6.99N_AN_AN_A
14H6413N_AN_A6.99N_AN_AN_A
15H229N_AN_A9.83N_AN_AN_A
16H3210N_AN_A9.83N_AN_AN_A
17H4311N_AN_A9.83N_AN_AN_A
18H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB05807||

C12N14 Mass data:170.021523303
C13N14 Mass data:177.045007168
C12N15 Mass data:170.021523303
C13N15 Mass data:177.045007168

Miscellanea

Order_Status:DONE
Organism:aci; atc; atu; bja; bma; bmb; bme; bms; bps; bur; ccr; cef; cgb; cgl; ddha; dmgr; dncr; map; mlo; mpa; pae; pfl; ppu; psb; psp; pst; rba; rco; reu; rfe; rpa; rso; rty; sco; sil; sma; sme; vpa; xac; xcb; xcc; xcv; xoo; aau; art; azo; bam; bch; bcn; bmf; bpm; bte; bxe; csa; dge; jan; ko; mag; mav; mes; msm; nar; pat; pde; pen; pfo; pna; pol; rbe; rde; reh; ret; rfr; rha; rle; rme; rpb; rpd; rpe; rxy; sit; sus; hsa; aful2234; asp62977; asp76114; babo262698; bbac264462; bbro518; bhal86665; bjap224911; blon206672; bmal243160; bmel359391; bpar519; bper520; bpse28450; bsui204722; cace1488; caulo; ceff196164; cglu196627-1; cglu196627; cvio243365; ecan269484; ecol83334-1; fnuc190304; gkau235909; hmar272569; hsp64091; iloi283942; laci272621; lint189518; lpne272624; lxyl281090; mkan190192; mlep1769; mlot381; mtbcdc; mxan246197; oihe182710; paer287; plum243265; ppro298386; psp117; rcon781; reut264198; rfel315456; rpal258594; rsph272943; rtyp257363; save227882; scoe1902; sepi176279; smel382; spne1313; spom246200; spyo160490; spyo186103; spyo295319; ssol2287; sthe264199; sthe299768; tten119072; tthe300852; tvol50339; vpar223926; vvul216895; wsp80849; xaxo190486; xcam314565; ypes632; ypse273123; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; bvi; dar; dbmo; mmc; mmw; oan; pap; pau; ppf; sen; smd; swi; vei; xau; xom
Location:Fridge C UW Box 2 B5
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: