Standard Compound Records

Database Entry: cq_03844

2D-Structure

3D-Structure

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Basic Information

Name:Vanillate;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid
Synonyms:Vanillate;4-Hydroxy-3-methoxybenzoate;4-Hydroxy-3-methoxybenzoic acid;121-34-6;3-Methoxy-4-hydroxybenzoic acid;4-10-00-01459 (Beilstein Handbook Reference);4-HYDROXY-3-METHOXYBENZOIC ACID;AI3-19542;Acide vanillique;BRN 2208364;Benzoic acid, 4-hydroxy-3-methoxy-;EINECS 204-466-8;NSC 3987;Protocatechuic acid, 3-methyl ester;VA;VA (VAN);Vanillic acid;m-Anisic acid, 4-hydroxy-;p-Vanillic acid;4-hydroxy-3-methoxy-benzoic acid;HMDB00484;;3-Methoxy-4-hydroxybenzoate;4-hydroxy-3-methoxy-Benzoate;4-hydroxy-m-Anisate;4-hydroxy-m-Anisic acid;Protocatechuic acid 3-methyl ester;p-Vanillate
Molecular Weight:168.14672
Formula:C8H8O4
CAS:121-34-6
Isomeric SMILES:COC1=C(C=CC(=C1)C(=O)O)O
Canonical SMILES:COC1=C(C=CC(=C1)C(=O)O)O
InChI:InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
Experimental Water Solubility:1.5 mg/mL at 14 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 10 mg/mL [HMP experimental]
Predicted Water Solubility:5.66 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.43 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.70 [Predicted by ALOGPS]; 1.1 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06672
PubChem SID:151626
PubChem CID:8468
ChemIDplus:000121346
CHEBI:30816
HMDB:|HMDB00484|
PDB Component ID:|VNL|
MetaCyc ID:|VANILLATE|
UM-BBD ID:|c0194|
BMRB ID:|vanillic_acid;vanillic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00510 || expnmr_00632 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00484||

HMDB_EXPERIMENTAL_HSQC: HMDB00484||

HMDB_PREDICTED_HNMR: HMDB00484 ||

HMDB_PREDICTED_CNMR: HMDB00484 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1201812,6,7,81156.1N_AN_A55.6
2C3141213,19,422124.0N_AN_A123.6
3C3131114,17,333117.0N_AN_A112.6
4C3151319,18,544116.0N_AN_A114.8
5C4191714,15,1655124.0N_AN_A121.8
6C4171513,18,1166151.0N_AN_A151.0
7C4181615,17,1277151.5N_AN_A147.1
8C4161419,10,988169.5N_AN_A167.5
9O11917,299N_AN_AN_AN_A
10O10816,11010N_AN_AN_AN_A
11O97161110N_AN_AN_AN_A
12O121020,181212N_AN_AN_AN_A
13H6620N_AN_A3.83N_AN_AN_A
14H7620N_AN_A3.83N_AN_AN_A
15H8620N_AN_A3.83N_AN_AN_A
16H4414N_AN_A7.59N_AN_AN_A
17H3313N_AN_A6.83N_AN_AN_A
18H5515N_AN_A7.54N_AN_AN_A
19H2211N_AN_A9.83N_AN_AN_A
20H1110N_AN_A12.8N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00484||

C12N14 Mass data:168.042258745
C13N14 Mass data:176.069097448
C12N15 Mass data:168.042258745
C13N15 Mass data:176.069097448

Miscellanea

Order_Status:DONE
Organism:aci; bbr; bja; bur; ccr; cef; cgb; cgl; dbmo; dmgr; egma; ehvu; emtr; eosa; ezma; map; pae; pfl; ppu; psb; psp; pst; reu; rpa; rso; sco; sil; xac; xcb; xcc; xcv; hsa; bam; bxe; csa; fal; gbe; jan; ko; nar; pat; pol; rde; ret; rfr; rha; rpb; asp62977; avar240292; caulo; meta; msme246196; pfa; psyr223283; reut264198; bbt; bra; bte; bvi; mms; pau; rme; sen; swi; vei; zmo
Location:Fridge C UW Box 5 B5
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc;um-bbd
Similar Structure:
Comments: