Standard Compound Records

Database Entry: cq_01114

2D-Structure

3D-Structure

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Basic Information

Name:Methionine;2-Amino-4-(methylthio)butyric acid
Synonyms:Methionine;2-Amino-4-(methylthio)butyric acid;7005-18-7;CCRIS 5528;METHIONINE;2-amino-4-methylsulfanyl-butanoic acid;HMDB00696;;L-methionine;M;met
Molecular Weight:149.21134
Formula:C5H11NO2S
CAS:7005-18-7;63-68-3;63-68-3;7005-18-7;59-51-8
Isomeric SMILES:CSCCC(C(=O)O)N
Canonical SMILES:CSCCC(C(=O)O)N
InChI:InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
Experimental Water Solubility:56.6 mg/mL [YALKOWSKY,SH & DANNENFELSER,RM (1992)]; 56.6 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:23.9 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.87 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.85 [Predicted by ALOGPS]; -1.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C01733
PubChem SID:166011
PubChem CID:876
ChemIDplus:007005187
CHEBI:16811
HMDB:|HMDB00696|
PDB Component ID:|MED|
MetaCyc ID:|MET|
UM-BBD ID:|c0094|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00319 ||

HMDB_EXPERIMENTAL_HNMR: HMDB00696||

HMDB_EXPERIMENTAL_CNMR: HMDB00696||

HMDB_EXPERIMENTAL_HSQC: HMDB00696||

HMDB_PREDICTED_HNMR: HMDB00696 ||

HMDB_PREDICTED_CNMR: HMDB00696 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N151020,2,366N_AN_AN_AN_A
2C3201515,16,19,114454.7N_AN_AN_A
3C4161120,12,1355175.0N_AN_AN_A
4O1271677N_AN_AN_AN_A
5O13816,187N_AN_AN_AN_A
6C2191420,18,9,102233.4N_AN_AN_A
7C2181319,14,7,83329.7N_AN_AN_A
8S14918,1799N_AN_AN_AN_A
9C1171214,4,5,61117.4N_AN_AN_A
10H11620N_AN_A3.49N_AN_AN_A
11H9519N_AN_A2.15N_AN_AN_A
12H10519N_AN_A2.15N_AN_AN_A
13H7418N_AN_A2.44N_AN_AN_A
14H8418N_AN_A2.44N_AN_AN_A
15H4317N_AN_A2.09N_AN_AN_A
16H5317N_AN_A2.09N_AN_AN_A
17H6317N_AN_A2.09N_AN_AN_A
18H2215N_AN_A8.81N_AN_AN_A
19H3215N_AN_A8.81N_AN_AN_A
20H1113N_AN_A12.35N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB00696||

C12N14 Mass data:149.051049293
C13N14 Mass data:154.067823482
C12N15 Mass data:150.048084186
C13N15 Mass data:155.064858375

Miscellanea

Order_Status:DONE
Organism:ath_tair; hsa; ; afer243159; aful2234; amar234826; anae240017; apha212042; asp62977; avar240292; babo262698; baph198804; baph224915; bflo203907; bhen283166; bmel359391; bqui283165; bsp107806; bsui204722; caulo; cblo203907; cblo291272; cbur227377; cglu196627-1; cjei306537; cjej192222; cjej195099; cpel335992; daro159087; ddes207559; deth61435; dpsy177439; ecan269484; echa205920; erum254945; erum302405; frant; gmet269799; goxy290633; hduc233412; hhep235279; hinf281310; hpy; hpyl85963; hsp64091; human; iloi283942; laci272621; lint189518; ljoh257314; lpne297245; lpne297246; mbar269797; mgen2097; mhyo295358; mjan243232; mkan190192; mlep1769; mmyc44101; mpen28227; mtbcdc; mtbrv; mthe187420; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsen222891; nwin323098; pacn267747; paer178306; parc259536; past100379; pcar338963; pfa; pmar74546; rcon781; reut264198; rfel315456; rpro782; rsph272943; rtyp257363; saga211110; saur158879; saur282458; saur282459; saur93062; sboy300268; sdys300267; selo1140; sepi176279; spom246200; ssp1131-1; ssp1131; sthe292459; tcru317025; tden292415; tkod69014; twhi203267; uure2130; vcho243277; vcho; vfis312309; vpar223926; wpip955; wsp80849; wsuc844; xaxo190486; xcam314565; xfas183190
Location:
Isomer:
Salt:
Data Source:kegg;tair;hmdb;pdb;biocyc;um-bbd
Similar Structure:|cq_00046||cq_00585|
Comments: