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Showing metabocard for Isoalliin (HMDB0029441)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:30:26 UTC
Update Date2022-03-07 02:52:10 UTC
HMDB IDHMDB0029441
Secondary Accession Numbers
  • HMDB29441
Metabolite Identification
Common NameIsoalliin
DescriptionIsoalliin, also known as PCSO, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Isoalliin has been detected, but not quantified in, several different foods, such as triticales (X Triticosecale rimpaui), pepper (c. pubescens), orange bell peppers (Capsicum annuum), japanese persimmons (Diospyros kaki), and sapodillas (Manilkara zapota). This could make isoalliin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Isoalliin.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029441 (Isoalliin)

  Mrv0541 02241214392D          

 11 10  0  0  0  0            999 V2000
    1.6776   -0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    0.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.4573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0029441 (Isoalliin)

HMDB0029441
     RDKit          3D
Isoalliin
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7326   -0.3100    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.1605   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.4060   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.9475   -1.0052 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.5886   -1.9598    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    0.4013   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.0053   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    1.2891   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.7014    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -1.8892    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.0189    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -1.3381    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.3434    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.0222    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.1699   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.2867   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    1.0324   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.1015    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -0.5660   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.9094    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.7578   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923    0.5583    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
Download

3D SDF for HMDB0029441 (Isoalliin)

  Mrv0541 02241214392D          

 11 10  0  0  0  0            999 V2000
    1.6776   -0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810   -0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911    0.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6776   -0.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776    0.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674    0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3810    0.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.4573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -0.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029441

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C=C/S(=O)CC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2-

> <INCHI_KEY>
OKYHUOHBRKWCQJ-IHWYPQMZSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.221

> <EXACT_MASS>
177.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.8527998402581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-3.5050341615732736

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8370753162837814

> <JCHEM_PKA_STRONGEST_BASIC>
8.437867218516812

> <JCHEM_POLAR_SURFACE_AREA>
80.38999999999999

> <JCHEM_REFRACTIVITY>
43.96339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029441 (Isoalliin)

HMDB0029441
     RDKit          3D
Isoalliin
 22 21  0  0  0  0  0  0  0  0999 V2000
    2.7326   -0.3100    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0316   -0.1605   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.4060   -1.4133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196   -0.9475   -1.0052 S   0  0  0  0  0  4  0  0  0  0  0  0
    0.5886   -1.9598    0.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5854    0.4013   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9991    0.0053   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208    1.2891   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.7014    0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -1.8892    1.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6609    0.0189    1.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014   -1.3381    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.3434    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116   -0.0222    1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0252    0.1699   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.2867   -2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    1.0324   -1.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473    1.1015    0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681   -0.5660   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    1.9094    0.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.7578   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4923    0.5583    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0029441 (Isoalliin)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       3.132  -1.565   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.992  -0.854   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.711  -1.565   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.850   1.565   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.132   0.711   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.132  -0.854   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       3.132   1.565   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.992   0.711   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.711   1.423   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0      -0.569   0.854   0.000  0.00  0.00           S+0
HETATM   11  O   UNK     0      -0.569  -0.569   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2                                                            
CONECT    4    5   10                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    2    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    4    9   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0029441 (Isoalliin)

COMPND    HMDB0029441
HETATM    1  C1  UNL     1       2.733  -0.310   0.981  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.032  -0.160  -0.470  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.159  -0.406  -1.413  1.00  0.00           C  
HETATM    4  S1  UNL     1       0.520  -0.947  -1.005  1.00  0.00           S  
HETATM    5  O1  UNL     1       0.589  -1.960   0.100  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.585   0.401  -0.726  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.999   0.005  -0.382  1.00  0.00           C  
HETATM    8  N1  UNL     1      -2.721   1.289  -0.213  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.107  -0.701   0.906  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.746  -1.889   1.117  1.00  0.00           O  
HETATM   11  O3  UNL     1      -2.661   0.019   1.984  1.00  0.00           O  
HETATM   12  H1  UNL     1       2.901  -1.338   1.351  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.431   0.343   1.547  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.712  -0.022   1.240  1.00  0.00           H  
HETATM   15  H4  UNL     1       4.025   0.170  -0.776  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.411  -0.287  -2.450  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.575   1.032  -1.660  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.247   1.101   0.067  1.00  0.00           H  
HETATM   19  H8  UNL     1      -2.468  -0.566  -1.215  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.113   1.909   0.384  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.795   1.758  -1.128  1.00  0.00           H  
HETATM   22  H11 UNL     1      -3.492   0.558   1.761  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3   15
CONECT    3    4   16
CONECT    4    5    5    6
CONECT    6    7   17   18
CONECT    7    8    9   19
CONECT    8   20   21
CONECT    9   10   10   11
CONECT   11   22
END
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SMILES for HMDB0029441 (Isoalliin)

C\C=C/S(=O)CC(N)C(O)=O
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INCHI for HMDB0029441 (Isoalliin)

InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2-
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
PCSOMeSH
S-Allylcysteine sulfoxideMeSH
Alliin, (L-ala)-(S)-isomerMeSH
AlliinMeSH
Alliin, (L-ala)-(R)-isomerMeSH
Alliin, (L-ala)-isomerMeSH
S-(2-Propenyl)cysteine sulfoxideMeSH
3-(1-Propenylsulfinyl)alanine, 9ciHMDB
S-(1-Propenyl)cysteine sulfoxideHMDB
S-[(e)-Prop-1-enyl]-L-cysteine S-oxideHMDB
2-Amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoateGenerator
2-Amino-3-[(1Z)-prop-1-ene-1-sulphinyl]propanoateGenerator
2-Amino-3-[(1Z)-prop-1-ene-1-sulphinyl]propanoic acidGenerator
IsoalliinMeSH
Chemical FormulaC6H11NO3S
Average Molecular Weight177.221
Monoisotopic Molecular Weight177.045963913
IUPAC Name2-amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoic acid
Traditional Name2-amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoic acid
CAS Registry Number23315-20-0
SMILES
C\C=C/S(=O)CC(N)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2-
InChI KeyOKYHUOHBRKWCQJ-IHWYPQMZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Sulfoxide
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Sulfinyl compound
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point153 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000549
KNApSAcK IDC00001389
Chemspider ID35032871
KEGG Compound IDC08295
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlliinase
METLIN IDNot Available
PubChem Compound6122729
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .