Standard Compound Records

Database Entry: cq_17490

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Methionine sulfoxide
Synonyms:Methionine sulfoxide;DL-Methionine sulfoxide;H-Met(O)-OH;L-METHIONINESULPHOXIDE;L-Methionine sulfoxide;L-Methionine sulfoxide 99+;S-oxide-methionine;2-amino-4-methylsulfinyl-butanoic acid
Molecular Weight:165.21074
Formula:C5H11NO3S
CAS:62697-73-8
Isomeric SMILES:[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])S(=O)C([H])([H])[H]
Canonical SMILES:
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:53.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.40 [Predicted by ALOGPS]; -3.9 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:847
ChemIDplus:
CHEBI:
HMDB:|HMDB02005|
PDB Component ID:
MetaCyc ID:|L-METHIONINE_SULFOXIDE|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00463 ||

HMDB_EXPERIMENTAL_HNMR: HMDB02005||

HMDB_EXPERIMENTAL_HSQC: HMDB02005||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1S171213,19,181010N_AN_AN_AN_A
2O14916,177N_AN_AN_AN_A
3O1381799N_AN_AN_AN_A
4O1271687N_AN_AN_AN_A
5N151021,2,366N_AN_AN_AN_A
6C3211615,20,16,114454.8N_AN_AN_A
7C2191417,20,7,83349.0N_AN_AN_A
8C2201521,19,9,102225.5N_AN_AN_A
9C1181317,4,5,61138.4N_AN_AN_A
10C4161114,12,2155175.0N_AN_AN_A
11H1114N_AN_A12.35N_AN_AN_A
12H2215N_AN_A8.81N_AN_AN_A
13H3215N_AN_A8.81N_AN_AN_A
14H11621N_AN_A3.49N_AN_AN_A
15H7419N_AN_A2.57N_AN_AN_A
16H8419N_AN_A2.57N_AN_AN_A
17H9520N_AN_A2.12N_AN_AN_A
18H10520N_AN_A2.12N_AN_AN_A
19H4318N_AN_A2.5N_AN_AN_A
20H5318N_AN_A2.5N_AN_AN_A
21H6318N_AN_A2.5N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02005||

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:hsa; rsph272943
Location:
Isomer:
Salt:
Data Source:hmdb;biocyc
Similar Structure:|cq_01802|
Comments: