Standard Compound Records

Database Entry: cq_01802

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:L-Methionine S-oxide
Synonyms:L-Methionine S-oxide;C02989;(2S)-2-amino-4-methylsulfinyl-butanoic acid
Molecular Weight:165.21074
Formula:C5H11NO3S
CAS:3226-65-1
Isomeric SMILES:CS(=O)CC[C@@H](C(=O)O)N
Canonical SMILES:CS(=O)CCC(C(=O)O)N
InChI:InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10+/m0/s1
Experimental Water Solubility:
Predicted Water Solubility:53.46 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.40 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02989
PubChem SID:5898
PubChem CID:158980
ChemIDplus:
CHEBI:17016
HMDB:
PDB Component ID:|MHO||SME|
MetaCyc ID:|L-METHIONINE_SULFOXIDE|
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
1C3211620,16,15,114454.8N_AN_AN_A
2C2201521,19,9,102225.5N_AN_AN_A
3C4161121,14,1255175.0N_AN_AN_A
4N151021,2,366N_AN_AN_AN_A
5C2191420,17,7,83349.0N_AN_AN_A
6O14916,177N_AN_AN_AN_A
7O1271687N_AN_AN_AN_A
8S171219,18,131010N_AN_AN_AN_A
9C1181317,4,5,61138.4N_AN_AN_A
10O1381799N_AN_AN_AN_A
11H11621N_AN_A3.49N_AN_AN_A
12H9520N_AN_A2.12N_AN_AN_A
13H10520N_AN_A2.12N_AN_AN_A
14H7419N_AN_A2.57N_AN_AN_A
15H8419N_AN_A2.57N_AN_AN_A
16H4318N_AN_A2.5N_AN_AN_A
17H5318N_AN_A2.5N_AN_AN_A
18H6318N_AN_A2.5N_AN_AN_A
19H2215N_AN_A8.81N_AN_AN_A
20H3215N_AN_A8.81N_AN_AN_A
21H1114N_AN_A12.35N_AN_AN_A

Mass Spectra related

C12N14 Mass data:165.045963915
C13N14 Mass data:170.062738104
C12N15 Mass data:166.042998808
C13N15 Mass data:171.059772997

Miscellanea

Order_Status:DONE
Organism:cgb; map; mhj; mhp; mpu; rsp; ko; rsph272943; bmv
Location:Fridge C UW Box 3 F1
Isomer:
Salt:
Data Source:kegg;pdb;biocyc
Similar Structure:|cq_17490|
Comments: