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Showing metabocard for Alliin (HMDB0301759)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-22 16:56:19 UTC
Update Date2022-09-22 18:34:37 UTC
HMDB IDHMDB0301759
Secondary Accession NumbersNone
Metabolite Identification
Common NameAlliin
DescriptionAlliin, also known as (S)-S-allyl-L-cysteine sulfoxide or (S)-3-(allylsulphinyl)-L-alanine, is a member of the class of compounds known as L-alpha-amino acids. L-alpha-amino acids are alpha amino acids which have the L-configuration of the alpha-carbon atom. Alliin is soluble (in water) and a moderately acidic compound (based on its pKa). Alliin can be found in a number of food items such as red rice, mandarin orange (clementine, tangerine), ceylon cinnamon, and olive, which makes alliin a potential biomarker for the consumption of these food products. Garlic has been used since antiquity as a therapeutic remedy for certain conditions now associated with oxygen toxicity, and, when this was investigated, garlic did indeed show strong antioxidant and hydroxyl radical-scavenging properties, it is presumed owing to the alliin contained within. Alliin has also been found to affect immune responses in blood .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301759 (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
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3D MOL for HMDB0301759 (Alliin)

HMDB0301759
     RDKit          3D
Alliin
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.5341   -0.5062   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    0.5992   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    0.6718    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    1.0653    0.7321 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1696    2.4477    0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.2120   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.0792   -0.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2641   -0.9753   -1.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.0582    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    0.8798    1.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -0.8865    0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.3886    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -0.5303   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    1.4874   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -0.3496    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.3416    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -0.2486   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -1.1724    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.0683   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -0.9839   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.8874   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.5578    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  2 14  1  0
  3 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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3D SDF for HMDB0301759 (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>
HMDB0301759

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0301759 (Alliin)

HMDB0301759
     RDKit          3D
Alliin
 22 21  0  0  0  0  0  0  0  0999 V2000
   -3.5341   -0.5062   -0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8905    0.5992   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704    0.6718    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3558    1.0653    0.7321 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.1696    2.4477    0.1720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -0.2120   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7669    0.0792   -0.6351 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2641   -0.9753   -1.4863 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5086    0.0582    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2566    0.8798    1.5412 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954   -0.8865    0.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -1.3886    0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1169   -0.5303   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    1.4874   -0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -0.3496    1.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    1.3416    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684   -0.2486   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -1.1724    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.0683   -1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -0.9839   -1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -1.8874   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616   -0.5578    0.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  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
  2 14  1  0
  3 15  1  0
  3 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  6
  8 20  1  0
  8 21  1  0
 11 22  1  0
M  END
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PDB for HMDB0301759 (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 HMDB0301759 (Alliin)

COMPND    HMDB0301759
HETATM    1  C1  UNL     1      -3.534  -0.506  -0.525  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.891   0.599  -0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.070   0.672   1.069  1.00  0.00           C  
HETATM    4  S1  UNL     1      -0.356   1.065   0.732  1.00  0.00           S  
HETATM    5  O1  UNL     1      -0.170   2.448   0.172  1.00  0.00           O  
HETATM    6  C4  UNL     1       0.313  -0.212  -0.322  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.767   0.079  -0.635  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.264  -0.975  -1.486  1.00  0.00           N  
HETATM    9  C6  UNL     1       2.509   0.058   0.639  1.00  0.00           C  
HETATM   10  O2  UNL     1       2.257   0.880   1.541  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.495  -0.887   0.832  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.457  -1.389   0.106  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.117  -0.530  -1.418  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.957   1.487  -0.782  1.00  0.00           H  
HETATM   15  H4  UNL     1      -2.078  -0.350   1.532  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.519   1.342   1.824  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.268  -0.249  -1.258  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.291  -1.172   0.233  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.837   1.068  -1.132  1.00  0.00           H  
HETATM   20  H9  UNL     1       3.325  -0.984  -1.462  1.00  0.00           H  
HETATM   21  H10 UNL     1       1.897  -1.887  -1.135  1.00  0.00           H  
HETATM   22  H11 UNL     1       4.462  -0.558   0.772  1.00  0.00           H  
CONECT    1    2    2   12   13
CONECT    2    3   14
CONECT    3    4   15   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 HMDB0301759 (Alliin)

N[C@@H](CS(=O)CC=C)C(O)=O
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INCHI for HMDB0301759 (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 JSmolView Stereo Labels
Synonyms
ValueSource
(2R)-2-Amino-3-(prop-2-ene-1-sulfinyl)propanoateGenerator
(2R)-2-Amino-3-(prop-2-ene-1-sulphinyl)propanoateGenerator
(2R)-2-Amino-3-(prop-2-ene-1-sulphinyl)propanoic acidGenerator
Alliin, (L-ala)-(R)-isomerMeSH
IsoalliinMeSH
Alliin, (L-ala)-(S)-isomerMeSH
S-(2-Propenyl)cysteine sulfoxideMeSH
PCSOMeSH
S-Allylcysteine sulfoxideMeSH
Alliin, (L-ala)-isomerMeSH
Chemical FormulaC6H11NO3S
Average Molecular Weight177.221
Monoisotopic Molecular Weight177.045963913
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
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
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological roleIndustrial applicationIndirect biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+139.87232859911
AllCCS[M+H-H2O]+136.15432859911
AllCCS[M+Na]+144.32532859911
AllCCS[M+NH4]+143.32932859911
AllCCS[M-H]-135.76432859911
AllCCS[M+Na-2H]-137.75332859911
AllCCS[M+HCOO]-139.99132859911
DeepCCS[M+H]+133.15930932474
DeepCCS[M-H]-129.33130932474
DeepCCS[M-2H]-166.80130932474
DeepCCS[M+Na]+142.3430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alliin,2TMS,isomer #1C=CCS(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1600.0Semi standard non polar33892256
Alliin,2TMS,isomer #1C=CCS(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1891.3Standard non polar33892256
Alliin,2TMS,isomer #1C=CCS(=O)C[C@H](N[Si](C)(C)C)C(=O)O[Si](C)(C)C1944.8Standard polar33892256
Alliin,2TMS,isomer #2C=CCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1681.3Semi standard non polar33892256
Alliin,2TMS,isomer #2C=CCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1905.9Standard non polar33892256
Alliin,2TMS,isomer #2C=CCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2157.3Standard polar33892256
Alliin,3TMS,isomer #1C=CCS(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1727.0Semi standard non polar33892256
Alliin,3TMS,isomer #1C=CCS(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2012.8Standard non polar33892256
Alliin,3TMS,isomer #1C=CCS(=O)C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1853.6Standard polar33892256
Alliin,2TBDMS,isomer #1C=CCS(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2052.7Semi standard non polar33892256
Alliin,2TBDMS,isomer #1C=CCS(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2429.2Standard non polar33892256
Alliin,2TBDMS,isomer #1C=CCS(=O)C[C@H](N[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2181.0Standard polar33892256
Alliin,2TBDMS,isomer #2C=CCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2175.9Semi standard non polar33892256
Alliin,2TBDMS,isomer #2C=CCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2401.5Standard non polar33892256
Alliin,2TBDMS,isomer #2C=CCS(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2290.7Standard polar33892256
Alliin,3TBDMS,isomer #1C=CCS(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2452.4Semi standard non polar33892256
Alliin,3TBDMS,isomer #1C=CCS(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2722.4Standard non polar33892256
Alliin,3TBDMS,isomer #1C=CCS(=O)C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2220.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alliin GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9100000000-102d9a5a1f1fa625f97d2017-07-27Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 10V, Positive-QTOFsplash10-01si-2900000000-24acd7b523ee4a606a362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 20V, Positive-QTOFsplash10-000x-9700000000-e75bf2d8b03149e961c62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 40V, Positive-QTOFsplash10-0006-9000000000-f3eb54e254975ddaec902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 10V, Negative-QTOFsplash10-004r-2900000000-4945f8ea6edf677c1cd72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 20V, Negative-QTOFsplash10-000i-9500000000-78b8b7ac8907d004f2352016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 40V, Negative-QTOFsplash10-000j-9100000000-67dfec97d77e9d943fc52016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 10V, Positive-QTOFsplash10-000f-9500000000-8ea3f234c3bfe3df2b0d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 20V, Positive-QTOFsplash10-0006-9100000000-a5db6938dd6bc4d086ac2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 40V, Positive-QTOFsplash10-006y-9000000000-5688c056fa4f9896d8fd2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 10V, Negative-QTOFsplash10-000i-9000000000-4ac0c68cb3c192b2e0522021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 20V, Negative-QTOFsplash10-000i-9000000000-02c6e2c53f6107e273132021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alliin 40V, Negative-QTOFsplash10-0002-9000000000-93497b521a88141008ec2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000558
KNApSAcK IDC00001336
Chemspider ID78760
KEGG Compound IDC08265
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1592041
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available