Standard Compound Records

Database Entry: cq_00979

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Ferulate;Ferulic acid;4-Hydroxy-3-methoxycinnamic acid;3-Methoxy-4-hydroxy-trans-cinnamate
Synonyms:Ferulate;Ferulic acid;4-Hydroxy-3-methoxycinnamic acid;3-Methoxy-4-hydroxy-trans-cinnamate;1135-24-6;2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-;24276-84-4;3-(4-Hydroxy-3-methoxyphenyl)-2-propenoic acid;3-(4-Hydroxy-3-methoxyphenyl)acrylic acid;3-Methoxy-4-hydroxycinnamic acid;4-HYDROXY-3-METHOXYCINNAMIC ACID;4-Hydroxy-3-methoxy cinnammic acid;CCRIS 3256;Cinnamic acid, 4-hydroxy-3-methoxy-;Cinnamic acid, 4-hydroxy-3-methoxy- (8CI);Coniferic acid;EINECS 214-490-0;NSC 2821;NSC 51986;3-(4-hydroxy-3-methoxy-phenyl)acrylic acid;3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoic acid;HMDB00537;HMDB00954;;3-(4-Hydroxy-3-methoxyphenyl)-2-propenoate;3-(4-Hydroxy-3-methoxyphenyl)acrylate;3-Methoxy-4-hydroxycinnamate;4'-Hydroxy-3'-methoxycinnamate;4'-Hydroxy-3'-methoxycinnamic acid;4-Hydroxy-3-methoxycinnamate;4-hydroxy-3-methoxy-Cinnamate;4-hydroxy-3-methoxy-Cinnamic acid;Coniferate;Ferulaate;Ferulaic acid;caffeic acid 3-methyl ether
Molecular Weight:194.184
Formula:C10H10O4
CAS:1135-24-6;24276-84-4
Isomeric SMILES:COC1=C(C=CC(=C1)C=CC(=O)O)O
Canonical SMILES:COC1=C(C=CC(=C1)C=CC(=O)O)O
InChI:InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
Experimental Water Solubility:13 mg/mL [HMP experimental]
Predicted Water Solubility:5.97 mg/mL [MEYLAN,WM et al. (1996)]; 0.883 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):1.51 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.58 [Predicted by ALOGPS]; 1.4 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01494
PubChem SID:157629
PubChem CID:709
ChemIDplus:001135246
CHEBI:17620
HMDB:|HMDB00537||HMDB00954|
PDB Component ID:|FER|
MetaCyc ID:|FERULIC-ACID|
UM-BBD ID:
BMRB ID:|Ferulic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00388 || expnmr_00609 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00537|| HMDB00954||

HMDB_EXPERIMENTAL_HSQC: HMDB00537|| HMDB00954||

HMDB_PREDICTED_HNMR: HMDB00537 ||

HMDB_PREDICTED_CNMR: HMDB00537 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H8824N_AN_A3.83N_AN_AN_A
2H9824N_AN_A3.83N_AN_AN_A
3H10824N_AN_A3.83N_AN_AN_A
4C3181616,23,622120.0N_AN_A122.7
5C3161418,21,444117.0N_AN_A115.6
6C3191723,22,766112.0N_AN_A115.6
7C4232118,19,1777129.0N_AN_A125.8
8C4211916,22,1388145.0N_AN_A148.0
9C4222019,21,1499151.5N_AN_A149.2
10C3171523,15,533148.0N_AN_A144.5
11C3151317,20,355115.5N_AN_A115.6
12C4201815,12,111010170.5N_AN_A167.9
13C124228,9,10,141156.1N_AN_A55.7
14O121020,11212N_AN_AN_AN_A
15O119201312N_AN_AN_AN_A
16O131121,21111N_AN_AN_AN_A
17O141222,241414N_AN_AN_AN_A
18H6618N_AN_A6.79N_AN_AN_A
19H4416N_AN_A6.99N_AN_AN_A
20H7719N_AN_A7.16N_AN_AN_A
21H5517N_AN_A7.61N_AN_AN_A
22H3315N_AN_A6.41N_AN_AN_A
23H1112N_AN_A12.55N_AN_AN_A
24H2213N_AN_A9.83N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00537||

C12N14 Mass data:194.057908809
C13N14 Mass data:204.091457187
C12N15 Mass data:194.057908809
C13N15 Mass data:204.091457187

Miscellanea

Order_Status:DONE
Organism:aci; atc; ath; atu; baa; ban; bat; bba; bca; bcl; bcz; bja; bma; bme; bps; btk; cel; cgb; cgl; cme; dcbr; ddha; dfru; dkla; dmgr; dncr; dyli; eath; ecsi; egar; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; map; mbo; mlo; mtc; mtu; nfa; pha; psp; rba; rpa; sp; sco; sil; sma; sme; tfu; tth; hsa; aau; abo; aha; aph; azo; bmf; bpm; bte; bxe; chu; ecp; ecsv; emte; fal; fra; fth; hch; hso; ko; lma; mav; msm; osa; rde; reh; ret; reu; rha; rle; rme; rsp; aaeo63363; aful2234; asp62977; avar240292; bcer226900; bhal86665; bjap224911; bmal243160; bmel29459; bpse28450; btha57975; caulo; ccav227941; cglu196627; cmur83560; cpne115711; cpne182082; ctet212717; daro159087; ecol83334-1; fnuc190304; gkau235909; gmet269799; hhep235279; hmar272569; lpne272624; mace188937; mbar269797; mjan243232; mlot381; msme246196; mthe187420; noce323261; oihe182710; paer178306; parc259536; pint246198; psyr223283; reut264198; rpal258594; sepi176280; sone211586; spom246200; ssp1131-1; taci2303; tden243275; tden292415; vfis312309; afm; har; hha; spu
Location:Fridge C UW Box 2 C5
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc
Similar Structure:
Comments: