Standard Compound Records

Database Entry: cq_03127

2D-Structure

3D-Structure

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Basic Information

Name:Homovanillate;Homovanillic acid
Synonyms:Homovanillate;Homovanillic acid;(4-HYDROXY-3-METHOXYPHENYL)ACETIC ACID;3-Methoxy-4-hydroxyphenylacetic acid;306-08-1;4-Hydroxy-3-methoxybenzeneacetic acid;4-Hydroxy-3-methoxyphenylacetic acid;Acetic acid, (4-hydroxy-3-methoxyphenyl)- (8CI);Benzeneacetic acid, 4-hydroxy-3-methoxy-;EINECS 206-176-7;HMPA;HVA;NSC 16682;Vanillacetic acid;2-(4-hydroxy-3-methoxy-phenyl)acetic acid;2-(4-hydroxy-3-methoxy-phenyl)ethanoic acid;HMDB00118;;(4-Hydroxy-3-methoxyphenyl)acetate;3-Methoxy-4-hydroxyphenylacetate;4-Hydroxy-3-methoxybenzeneacetate;4-Hydroxy-3-methoxyphenylacetate;HOMOVANILLICACID;Homovanilate;Homovanilic acid;Homovanillinate;Homovanillinic acid;Homovaniuicacid;Vanilacetate;Vanilacetic acid;Vanillacetate;Vanillate;Vanillic acid
Molecular Weight:182.1733
Formula:C9H10O4
CAS:306-08-1
Isomeric SMILES:COC1=C(C=CC(=C1)CC(=O)O)O
Canonical SMILES:COC1=C(C=CC(=C1)CC(=O)O)O
InChI:InChI=1/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
Experimental Water Solubility:17 mg/mL [HMP experimental]
Predicted Water Solubility:69.7 mg/mL [MEYLAN,WM et al. (1996)]; 2.77 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.33 [LAHANN,TR ET AL. (1989)]
Predicted LogP(octanol-water):1.02 [Predicted by ALOGPS]; 1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C05582
PubChem SID:152580
PubChem CID:1738
ChemIDplus:000306081
CHEBI:
HMDB:|HMDB00118|
PDB Component ID:
MetaCyc ID:|CPD-7651|
UM-BBD ID:
BMRB ID:|homovanillic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00221 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00118||

HMDB_EXPERIMENTAL_HSQC: HMDB00118||

HMDB_PREDICTED_HNMR: HMDB00118 ||

HMDB_PREDICTED_CNMR: HMDB00118 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1221914,6,7,81156.1N_AN_AN_A
2C3161315,21,422123.5N_AN_AN_A
3C3151216,19,333117.5N_AN_AN_A
4C3171421,20,544115.0N_AN_AN_A
5C2232021,18,9,105548.5N_AN_AN_A
6C4211816,17,2366128.5N_AN_AN_A
7C4191615,20,1377144.5N_AN_AN_A
8C4201717,19,1488152.0N_AN_AN_A
9C4181523,12,1199176.0N_AN_AN_A
10O131019,21010N_AN_AN_AN_A
11O12918,11111N_AN_AN_AN_A
12O118181211N_AN_AN_AN_A
13O141122,201313N_AN_AN_AN_A
14H6622N_AN_A3.77N_AN_AN_A
15H7622N_AN_A3.77N_AN_AN_A
16H8622N_AN_A3.77N_AN_AN_A
17H9723N_AN_A3.49N_AN_AN_A
18H10723N_AN_A3.49N_AN_AN_A
19H4416N_AN_A6.45N_AN_AN_A
20H3315N_AN_A6.5N_AN_AN_A
21H5517N_AN_A6.75N_AN_AN_A
22H2213N_AN_A9.83N_AN_AN_A
23H1112N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00118||

C12N14 Mass data:182.057908809
C13N14 Mass data:191.08810235
C12N15 Mass data:182.057908809
C13N15 Mass data:191.08810235

Miscellanea

Order_Status:DONE
Organism:ava; bcz; btk; cal; cel; dcgr; dcin; ddha; dfru; dkla; dkwa; dmgr; dncr; dtni; dyli; ecsi; egar; epta; esbi; esof; gox; hsa; map; mbo; mmu; mtu; rno; sce; spo; bta; cch; cpr; dsba; dsmi; dspd; emte; ko; mva; rha; xla; goxy290633; human; ade; afm; ani; aor; cfa; dame; dme; gga; mbb; mgi; pic
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_03402|
Comments: