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Showing NP-Card for Alliin (NP0045370)

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Record Information
Version2.0
Created at2022-03-17 19:18:47 UTC
Updated at2022-03-17 19:18:47 UTC
NP-MRD IDNP0045370
Secondary Accession NumbersNone
Natural Product Identification
Common NameAlliin
Description Alliin is found in Allium chinense, Allium obliquum , Allium ursinum and Allium vineale.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0045370 (Alliin)


  Mrv0541 02241212372D          

 11 10  0  0  0  0            999 V2000
    4.6184    1.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  1  0  0  0
M  END
Download

3D MOL for NP0045370 (Alliin)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.4315   -0.7420    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8643   -0.1065   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819    1.2034   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4516    0.9754   -0.6476 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.4297    0.5424   -2.1055 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379   -0.2597    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -0.4334   -0.0353 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4098   -1.3948    0.7622 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4988    0.8468    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8425   -0.6374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.9718    0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4171   -0.3152    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -1.6942    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843   -0.5403   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022    1.9684   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    1.5819    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2365   -0.0275    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886   -1.2334    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268   -0.7455   -1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -2.2436    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   -1.3231    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    1.1265    0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  4  6  1  1
  4  5  2  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  7  9  1  0
  9 11  1  0
  9 10  2  0
  8 20  1  0
  8 21  1  0
  7 19  1  6
  6 17  1  0
  6 18  1  0
  3 15  1  0
  3 16  1  0
  2 14  1  0
  1 12  1  0
  1 13  1  0
 11 22  1  0
M  END
Download

3D SDF for NP0045370 (Alliin)


  Mrv0541 02241212372D          

 11 10  0  0  0  0            999 V2000
    4.6184    1.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9039    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.6164    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.6164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    2.8539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.7914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0045370

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CS(=O)CC=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1

> <INCHI_KEY>
XUHLIQGRKRUKPH-ITZCMCNPSA-N

> <FORMULA>
C6H11NO3S

> <MOLECULAR_WEIGHT>
177.221

> <EXACT_MASS>
177.045963913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.464392916816667

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid

> <ALOGPS_LOGP>
-2.14

> <JCHEM_LOGP>
-3.740612629204648

> <ALOGPS_LOGS>
-0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.06675602781292

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.837251426533788

> <JCHEM_PKA_STRONGEST_BASIC>
8.447951464557699

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
43.7226

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(allylsulfinyl)alanin

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0045370 (Alliin)

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PDB for NP0045370 (Alliin)
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  C   UNK     0       8.621   3.017   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.287   3.787   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       5.954   3.017   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       5.954   1.477   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.620   3.787   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.286   3.017   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.953   3.787   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.955   3.787   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.288   3.017   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       9.955   5.327   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       8.621   1.477   0.000  0.00  0.00           N+0
CONECT    1    2    8   11                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    1                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0045370 (Alliin)
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SMILES for NP0045370 (Alliin)
N[C@@H](CS(=O)CC=C)C(O)=O
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INCHI for NP0045370 (Alliin)
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1
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View in JSmol
Synonyms
ValueSource
Alliin, (L-ala)-isomerMeSH
Alliin, (L-ala)-(S)-isomerMeSH
PCSOMeSH
IsoalliinMeSH
S-(2-Propenyl)cysteine sulfoxideMeSH
S-Allylcysteine sulfoxideMeSH
Alliin, (L-ala)-(R)-isomerMeSH
Chemical FormulaC6H11NO3S
Average Mass177.2210 Da
Monoisotopic Mass177.04596 Da
IUPAC Name(2R)-2-amino-3-(prop-2-ene-1-sulfinyl)propanoic acid
Traditional Name3-(allylsulfinyl)alanin
CAS Registry Number556-27-4
SMILES
N[C@@H](CS(=O)CC=C)C(O)=O
InChI Identifier
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1
InChI KeyXUHLIQGRKRUKPH-ITZCMCNPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium ampeloprasumFooDB
Allium cepaFooDB
Allium chinenseLOTUS Database
Allium obliquumPlant
Allium sativumFooDB
Allium ursinumLOTUS Database
Allium vinealeLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentL-alpha-amino acids  
Alternative Parents
Substituents
  • L-alpha-amino acid
    • 

  • Sulfoxide
    • 

  • Amino acid
    • 

  • Allyl sulfur compound
    • 

  • Sulfinyl compound
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic nitrogen compound
    • 

  • Primary amine
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Primary aliphatic amine
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.1ALOGPS
logP-3.7ChemAxon
logS-0.66ALOGPS
pKa (Strongest Acidic)1.84ChemAxon
pKa (Strongest Basic)8.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity43.72 m³·mol⁻¹ChemAxon
Polarizability17.46 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000558  
KNApSAcK IDC00001336  
Chemspider IDNot Available
KEGG Compound IDC08265  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlliin  
METLIN IDNot Available
PubChem Compound87310  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available