Standard Compound Records

Database Entry: cq_00256

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3,4-Dihydroxy-L-phenylalanine;L-Dopa;3-Hydroxy-L-tyrosine;L-beta-(3,4-Dihydroxyphenyl)alanine;Levodopa;Dihydroxy-L-phenylalanine
Synonyms:3,4-Dihydroxy-L-phenylalanine;L-Dopa;3-Hydroxy-L-tyrosine;L-beta-(3,4-Dihydroxyphenyl)alanine;Levodopa;Dihydroxy-L-phenylalanine;(-)-3-(3,4-Dihydroxyphenyl)-L-alanine;(-)-Dopa;2-Amino-3-(3,4-dihydroxyphenyl)propanoic acid;23734-74-9;25525-15-9;3,4-Dihydroxyphenyl-L-alanine;3,4-Dihydroxyphenylalanine (VAN);34241-25-3;59-92-7;72572-99-7;72573-00-3;88250-23-1;90638-38-3;Alanine, 3-(3,4-dihydroxyphenyl)-, (-)-;Alanine, 3-(3,4-dihydroxyphenyl)-, L-;Bendopa;Biodopa;Brocadopa;CCRIS 3766;Cerepap;Cerepar;Cidandopa;DA;Deadopa;Dopaflex;Dopaidan;Dopal;Dopal-fher;Dopalina;Dopar;Doparkine;Doparl;Dopasol;Dopaston;Dopaston SE;Dopastral;Doprin;EINECS 200-445-2;Eldopal;Eldopar;Eldopatec;Eurodopa;HSDB 3348;Helfo DOPA;Helfo-dopa;Insulamina;L-(-)-Dopa;L-(o-Dihydroxyphenyl)alanine;L-3-(3,4-Dihydroxyphenyl)alanine;L-DOPA;L-O-Dihydroxyphenylalanine;L-O-Hydroxytyrosine;L-Tyrosine, 3-hydroxy-;L-beta-(3,4-Dihydroxyphenyl)-alpha-alanine;LEVODOPA;Larodopa;Levodopa [USAN:BAN:INN:JAN];Levodopum [INN-Latin];Levopa;Madopa;Maipedopa;NSC 118381;Pardopa;Prodopa;Ro 4-6316;Sinemet;Sobiodopa;Syndopa;Veldopa;beta-(3,4-Dihydroxyphenyl)-L-alanine;beta-(3,4-Dihydroxyphenyl)-alpha-L-alanine;beta-(3,4-Dihydroxyphenyl)-alpha-alanine;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;HMDB00181;HMDB00609;;(-)-3,4-Dihydroxyphenylalanine;3,4-Dihydroxyphenylalanine;3-(3,4-Dihydroxyphenyl)-L-alanine;DOPA;Dihydroxyphenylalanine;Dopastone;Dopicar;L-3-(3,4-dihydroxyphenyl)-Alanine;L-4,5-Dihydroxyphenylalanine;L-Dihydroxyphenylalanine;L-b-(3,4-Dihydroxyphenyl)-a-alanine;Laradopa;Ledopa;Levedopa;Parda;Weldopa;b-(3,4-Dihydroxyphenyl)-L-alanine;b-(3,4-Dihydroxyphenyl)-a-L-alanine;b-(3,4-Dihydroxyphenyl)alanine;2-amino-3-(3,4-dihydroxy-phenyl)-propionic acid
Molecular Weight:197.18794
Formula:C9H11NO4
CAS:23734-74-9;25525-15-9;34241-25-3;59-92-7;72572-99-7;72573-00-3;88250-23-1;90638-38-3
Isomeric SMILES:C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O
Canonical SMILES:C1=CC(=C(C=C1CC(C(=O)O)N)O)O
InChI:InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1
Experimental Water Solubility:5.0 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:3.45 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-2.39 [SANGSTER (1993)]
Predicted LogP(octanol-water):-2.31 [Predicted by ALOGPS]; -2.244 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C00355
PubChem SID:148922
PubChem CID:6047
ChemIDplus:000059927
CHEBI:15765
HMDB:|HMDB00181||HMDB00609|
PDB Component ID:|DAH|
MetaCyc ID:|L-DOPA|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00321 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00181||

HMDB_EXPERIMENTAL_HSQC: HMDB00181|| HMDB00609||

HMDB_PREDICTED_HNMR: HMDB00181 || HMDB00609 ||

HMDB_PREDICTED_CNMR: HMDB00181 || HMDB00609 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3191718,23,711121.5N_AN_A124.8
2C3181619,21,622117.0N_AN_A119.9
3C3201823,22,844114.5N_AN_A119.5
4C2242223,25,9,103339.6N_AN_A37.7
5C4232119,20,2455133.5N_AN_A129.1
6C4211918,22,1477144.5N_AN_A146.5
7C4222020,21,1588147.0N_AN_A147.1
8C3252324,17,16,116656.7N_AN_A56.9
9C4171525,13,1299175.0N_AN_A174.1
10N161425,4,51010N_AN_AN_AN_A
11O141221,21111N_AN_AN_AN_A
12O151322,31212N_AN_AN_AN_A
13O131117,11313N_AN_AN_AN_A
14O1210171413N_AN_AN_AN_A
15H9824N_AN_A2.915N_AN_AN_A
16H10824N_AN_A3.165N_AN_AN_A
17H11925N_AN_A3.88N_AN_AN_A
18H7619N_AN_A6.51N_AN_AN_A
19H6518N_AN_A6.51N_AN_AN_A
20H8720N_AN_A6.42N_AN_AN_A
21H4416N_AN_A8.81N_AN_AN_A
22H5416N_AN_A8.81N_AN_AN_A
23H2214N_AN_A9.83N_AN_AN_A
24H3315N_AN_A9.83N_AN_AN_A
25H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00181|| HMDB00609||

C12N14 Mass data:197.068807847
C13N14 Mass data:206.099001387
C12N15 Mass data:198.06584274
C13N15 Mass data:207.09603628

Miscellanea

Order_Status:DONE
Organism:afu; ape; ath; bca; bur; cel; cne; cvi; daga; dame; dbmo; dcbr; dcin; dcnb; ddpo; dfru; dme; dmgr; dncr; dre; dtni; eath; ecsi; egar; egma; ehan; ehvu; elco; eles; elsa; emtr; epba; eppa; epta; esbi; esof; estu; etae; evvi; ezma; hal; hma; hsa; mac; map; mba; mja; mka; mlo; mma; mmp; mmu; mth; neu; noc; nwi; p; b; pfu; pho; ppu; pto; rno; rso; sco; sil; sma; tko; ype; ypk; ypm; yps; aba; bpm; bta; bte; dde; dvl; dvu; ecsv; emte; esja; espu; fal; fra; gbe; ko; mmr; mst; nph; osa; pab; pen; ptr; reh; rxy; sit; ssc; sus; xtr; ypa; ypn; afm; afw; ani; aor; cef; cfa; gga; mbu; mhu; msi; nha; nmu; pfo; ppf; rci; ret; rpb; sen; smd; spu; tet; xau; ypi; ypp
Location:
Isomer:
Salt:
Data Source:kegg;hmdb;pdb;biocyc
Similar Structure:
Comments: