Standard Compound Records

Database Entry: cq_03130

2D-Structure

3D-Structure

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Basic Information

Name:Gentisate aldehyde
Synonyms:Gentisate aldehyde;1194-98-5;2,5-Dihydroxybenzaldehyde;Benzaldehyde, 2,5-dihydroxy-;EINECS 214-789-6;Gentisaldehyde;NSC 72387;2,5-dihydroxybenzaldehyde;2,5-DHBAOP;2,5-Dihydroxybenzaldehyde polymer
Molecular Weight:138.12074
Formula:C7H6O3
CAS:1194-98-5
Isomeric SMILES:C1=CC(=C(C=C1O)C=O)O
Canonical SMILES:C1=CC(=C(C=C1O)C=O)O
InChI:InChI=1/C7H6O3/c8-4-5-3-6(9)1-2-7(5)10/h1-4,9-10H
Experimental Water Solubility:
Predicted Water Solubility:13.5 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.54 [JIN,LJ ET AL. (1998)]
Predicted LogP(octanol-water):1.02 [Predicted by ALOGPS]; 1.504 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05585
PubChem SID:213124
PubChem CID:70949
ChemIDplus:001194985
CHEBI:
HMDB:|HMDB04062|
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3111112,14,411123.0N_AN_A124.8
2C3121211,15,522118.0N_AN_A117.9
3C3131314,16,633117.0N_AN_A121.4
4C3101016,7,344191.0N_AN_A193.6
5C4141411,13,866151.5N_AN_A150.0
6C4151512,16,977154.5N_AN_A152.9
7C4161613,10,1555130.5N_AN_A115.3
8O8814,199N_AN_AN_AN_A
9O9915,21010N_AN_AN_AN_A
10O771088N_AN_AN_AN_A
11H4411N_AN_A6.84N_AN_AN_A
12H5512N_AN_A6.75N_AN_AN_A
13H6613N_AN_A7.11N_AN_AN_A
14H3310N_AN_A10.25N_AN_AN_A
15H118N_AN_A9.83N_AN_AN_A
16H229N_AN_A9.83N_AN_AN_A

Mass Spectra related

C12N14 Mass data:138.031694059
C13N14 Mass data:145.055177924
C12N15 Mass data:138.031694059
C13N15 Mass data:145.055177924

Miscellanea

Order_Status:DONE
Organism:aci; ana; atc; ath; atu; bcl; bha; bja; bld; bli; bma; bmb; bme; bms; bps; bsu; bur; cgl; chy; cjk; cta; ctc; daga; dame; dbmo; dcin; ddha; ddpo; dfru; dme; dmgr; dncr; dtni; dvu; eca; gvi; hal; hdu; hin; hit; hsa; lpl; map; mba; mja; mlo; mma; mmu; msu; mth; mtu; nph; pae; pfl; pha; plu; pma; pmm; pmn; pmt; ppu; p; b; psp; pub; rba; rno; rpa; rso; rsp; sco; sil; sma; sme; son; spa; spb; spz; sth; syc; syw; tfu; vch; vfi; xac; xcb; xcc; xoo; ype; ypk; ypm; yps; abo; aha; aph; azo; bmf; bpm; bta; bte; bxe; cff; chu; eci; ecsv; emte; fal; fra; gfo; hac; hpa; hso; ko; lsa; mav; msm; mst; pen; pfo; pmi; psb; rde; reh; ret; rha; rle; rme; sph; spi; spj; spk; sru; syd; sye; syf; xcv; xla; ypa; ypn; afm; ani; aor; apl; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cbo; ccv; cfa; cha; cmi; dyli; ftw; gga; har; hbu; llm; mbb; mms; mpt; msi; nis; nmc; ots; rci; sen; spf; ssa; sun; syr; syx; xom; ypi
Location:Fridge C UW Box 4 B1
Isomer:
Salt:
Data Source:kegg;hmdb
Similar Structure:
Comments: