Standard Compound Records

Database Entry: cq_03742

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(+)-Catechin;D-Catechin;Cyanidanol;(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol;(2R,3S)-Catechin;(2R,3S)-(+)-Catechin;Cianidanol
Synonyms:(+)-Catechin;D-Catechin;Cyanidanol;(2R-trans)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol;(2R,3S)-Catechin;(2R,3S)-(+)-Catechin;Cianidanol;(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol;(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol;(+)-Catechol;(+)-Cyanidan-3-ol;(+)-Cyanidanol;154-23-4;159761-73-6;16198-00-8;2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-;2H-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-;3-Cyanidanol, (+)-;321-01-7;4211-28-3;5323-80-8;AI3-22757;Biocatechin;CATECHIN;CCRIS 6855;Catechin (flavan);Catechinic acid;Catechol (flavan);Catechuic acid;Catergen;Cianidanol [INN:JAN];Cianidanolum [INN-Latin];Cianidol;D-(+)-Catechin;D-Catechol;EINECS 205-825-1;KB-53;NSC 2819;(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;(+)-catechin hydrate;(+/-)-Catechin;(+/-)-catechin hydrate;3,3',4',5,7-Flavanpentol;Catechinate;Catechol;Catechuate;Cianidanolum;YK-85 Light Yellow Powder 85;trans3,3,4,5,7 pentahydroxyflavane;(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol
Molecular Weight:290.26806
Formula:C15H14O6
CAS:154-23-4;159761-73-6;16198-00-8;321-01-7;4211-28-3;5323-80-8
Isomeric SMILES:C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Canonical SMILES:C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InChI:InChI=1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:63.1 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 0.665 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):0.51 [PERRISSOUD,D & TESTA,B (1986)]
Predicted LogP(octanol-water):1.02 [Predicted by ALOGPS]; 1.533 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06562
PubChem SID:152246
PubChem CID:9064
ChemIDplus:000154234
CHEBI:15600
HMDB:|HMDB02780|
PDB Component ID:
MetaCyc ID:|CPD-1961|
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
1C3242321,31,911122.0N_AN_AN_A
2C3212024,27,622117.5N_AN_AN_A
3C3252431,28,1033115.0N_AN_AN_A
4C3222126,29,74495.3N_AN_AN_A
5C3232226,30,85594.8N_AN_AN_A
6C2333232,35,11,126634.6N_AN_AN_A
7C4313024,25,3477132.5N_AN_AN_A
8C4272621,28,161010144.5N_AN_AN_A
9C4262522,23,1588158.0N_AN_AN_A
10C4282725,27,171212147.5N_AN_AN_A
11C4292822,32,181111157.0N_AN_AN_A
12C4302923,32,201414157.5N_AN_AN_A
13C4323133,29,3099103.0N_AN_AN_A
14C3353433,34,19,14131367.7N_AN_AN_A
15C3343331,35,20,13151582.0N_AN_AN_A
16O161527,21717N_AN_AN_AN_A
17O151426,11616N_AN_AN_AN_A
18O171628,31919N_AN_AN_AN_A
19O181729,41818N_AN_AN_AN_A
20O191835,52020N_AN_AN_AN_A
21O201930,342121N_AN_AN_AN_A
22H111133N_AN_A2.575N_AN_AN_A
23H121133N_AN_A2.825N_AN_AN_A
24H141335N_AN_A4.49N_AN_AN_A
25H131234N_AN_A5.05N_AN_AN_A
26H9924N_AN_A6.58N_AN_AN_A
27H6621N_AN_A6.49N_AN_AN_A
28H101025N_AN_A6.49N_AN_AN_A
29H7722N_AN_A5.71N_AN_AN_A
30H8823N_AN_A5.86N_AN_AN_A
31H2216N_AN_A9.83N_AN_AN_A
32H1115N_AN_A9.83N_AN_AN_A
33H3317N_AN_A9.83N_AN_AN_A
34H4418N_AN_A9.83N_AN_AN_A
35H5519N_AN_A4.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:290.079038182
C13N14 Mass data:305.129360749
C12N15 Mass data:290.079038182
C13N15 Mass data:305.129360749

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:Fridge C UW Box 4 H2
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc
Similar Structure:|cq_09924||cq_06399||cq_06398|
Comments: