Standard Compound Records

Database Entry: cq_00339

2D-Structure

3D-Structure

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Basic Information

Name:Sinapate;Sinapic acid;3,5-Dimethoxy-4-hydroxycinnamic acid
Synonyms:Sinapate;Sinapic acid;3,5-Dimethoxy-4-hydroxycinnamic acid;4-Hydroxy-3,5-dimethoxycinnamic acid;530-59-6;EINECS 208-487-3;NSC 59261;SINAPIC ACID;Sinapinic acid;3-(4-hydroxy-3,5-dimethoxy-phenyl)acrylic acid;3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid
Molecular Weight:224.20998
Formula:C11H12O5
CAS:530-59-6
Isomeric SMILES:COC1=CC(=CC(=C1O)OC)C=CC(=O)O
Canonical SMILES:COC1=CC(=CC(=C1O)OC)C=CC(=O)O
InChI:InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Experimental Water Solubility:
Predicted Water Solubility:0.63 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.63 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C00482
PubChem SID:154046
PubChem CID:10743
ChemIDplus:000530596
CHEBI:15714
HMDB:
PDB Component ID:|SXX|
MetaCyc ID:|SINAPATE|
UM-BBD ID:
BMRB ID:|sinapinic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00330 || expnmr_00615 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1H7627N_AN_A3.73N_AN_AN_A
2H8627N_AN_A3.73N_AN_AN_A
3H9627N_AN_A3.73N_AN_AN_A
4H10628N_AN_A3.73N_AN_AN_A
5H11628N_AN_A3.73N_AN_AN_A
6H12628N_AN_A3.73N_AN_AN_A
7C3201326,23,555104.0N_AN_A106.8
8C3211326,24,665104.0N_AN_A106.8
9C4261720,21,1977130.0N_AN_A126.1
10C4231520,25,1688152.5N_AN_A149.0
11C4241521,25,1798152.5N_AN_A149.0
12C4251623,24,151111132.0N_AN_A139.1
13C3191226,18,433148.0N_AN_A146.6
14C3181119,22,344115.5N_AN_A116.3
15C4221418,13,141010170.5N_AN_A169.7
16C127187,8,9,161156.1N_AN_A56.8
17C1281810,11,12,172156.1N_AN_A56.8
18O137221212N_AN_AN_AN_A
19O15925,21414N_AN_AN_AN_A
20O14822,11312N_AN_AN_AN_A
21O161023,271515N_AN_AN_AN_A
22O171024,281615N_AN_AN_AN_A
23H5520N_AN_A6.72N_AN_AN_A
24H6521N_AN_A6.72N_AN_AN_A
25H4419N_AN_A7.61N_AN_AN_A
26H3318N_AN_A6.41N_AN_AN_A
27H2215N_AN_A9.83N_AN_AN_A
28H1114N_AN_A12.55N_AN_AN_A

Mass Spectra related

C12N14 Mass data:224.068473496
C13N14 Mass data:235.105376712
C12N15 Mass data:224.068473496
C13N15 Mass data:235.105376712

Miscellanea

Order_Status:DONE
Organism:ath; cel; dcbr; dyli; eath; ecsi; egar; egma; egra; ehvu; elco; eles; elsa; emtr; eosa; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; map; rpa; sil; ecsv; emte; ko; lma; osa; rde; reh; rha; meta; parc259536; vfis312309; afm; har; hha; spu
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;biocyc
Similar Structure:
Comments: