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Showing metabocard for (S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid (HMDB0248108)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 01:16:37 UTC
Update Date2021-09-26 22:58:12 UTC
HMDB IDHMDB0248108
Secondary Accession NumbersNone
Metabolite Identification
Common Name(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid
DescriptionAlanosine, also known as SDX 102, 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). Based on a literature review a significant number of articles have been published on Alanosine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-2-amino-3-(hydroxy(nitroso)amino)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0248108 ((S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid)


  Mrv1652309112103162D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  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
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   7   1  10  -1
M  END
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3D MOL for HMDB0248108 ((S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid)

HMDB0251508
     RDKit          3D
L-Alanosine
 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.1705   -0.4455    1.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.3253    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.7383   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.4853   -0.8239 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.2939   -1.3747   -1.5211 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2840   -0.7830   -0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.0136    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -0.4080   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.5826    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    0.2687   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.4522    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -0.0068    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    1.2544    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.3551   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.3656    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    1.0122   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.2050   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
 10 17  1  0
M  CHG  2   4   1   5  -1
M  END
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3D SDF for HMDB0248108 ((S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid)


  Mrv1652309112103162D          

 10  9  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  5  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
  2  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  4  0  0  0
  7 10  1  0  0  0  0
M  CHG  2   7   1  10  -1
M  END
> <DATABASE_ID>
HMDB0248108

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(C[N+]([O-])=NO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,9H,1,4H2,(H,7,8)

> <INCHI_KEY>
ZGNLFUXWZJGETL-UHFFFAOYSA-N

> <FORMULA>
C3H7N3O4

> <MOLECULAR_WEIGHT>
149.106

> <EXACT_MASS>
149.043655717

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
12.111334466059184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-2-carboxy-N-(hydroxyimino)ethanimine oxide

> <ALOGPS_LOGP>
-3.47

> <JCHEM_LOGP>
-5.323495937679049

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.1040434866358675

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.594484052440019

> <JCHEM_PKA_STRONGEST_BASIC>
7.829691486974593

> <JCHEM_POLAR_SURFACE_AREA>
121.98

> <JCHEM_REFRACTIVITY>
31.199000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-2-carboxy-N-(hydroxyimino)ethanimine oxide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0248108 ((S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid)

HMDB0251508
     RDKit          3D
L-Alanosine
 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.1705   -0.4455    1.6928 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.3253    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4698    0.7383   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722   -0.4853   -0.8239 N   0  0  0  0  0  4  0  0  0  0  0  0
    0.2939   -1.3747   -1.5211 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.2840   -0.7830   -0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    0.0136    0.0447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -0.4080   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.5826    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963    0.2687   -1.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.4522    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3756   -0.0068    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565    1.2544    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    1.3551   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.3656    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    1.0122   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393    0.2050   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  2  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  7 16  1  0
 10 17  1  0
M  CHG  2   4   1   5  -1
M  END
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PDB for HMDB0248108 ((S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       3.850   4.001   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       4.620   0.000   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+1
HETATM    8  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O-1
CONECT    1    2    7                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2                                                            
CONECT    7    1    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0248108 ((S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid)

COMPND    HMDB0248108
HETATM    1  N1  UNL     1      -0.231  -0.099  -1.691  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.736   0.212  -0.376  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.184  -0.425   0.670  1.00  0.00           C  
HETATM    4  N2  UNL     1       1.489   0.153   0.455  1.00  0.00           N1+
HETATM    5  O1  UNL     1       2.062  -0.043  -0.779  1.00  0.00           O1-
HETATM    6  N3  UNL     1       2.111   0.811   1.327  1.00  0.00           N  
HETATM    7  O2  UNL     1       3.352   1.336   1.062  1.00  0.00           O  
HETATM    8  C3  UNL     1      -2.134  -0.256  -0.201  1.00  0.00           C  
HETATM    9  O3  UNL     1      -2.670  -0.838  -1.188  1.00  0.00           O  
HETATM   10  O4  UNL     1      -2.837  -0.069   0.987  1.00  0.00           O  
HETATM   11  H1  UNL     1       0.285   0.725  -2.095  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.040  -0.267  -2.331  1.00  0.00           H  
HETATM   13  H3  UNL     1      -0.722   1.322  -0.195  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.207  -0.231   1.685  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.266  -1.515   0.454  1.00  0.00           H  
HETATM   16  H6  UNL     1       4.124   0.662   1.021  1.00  0.00           H  
HETATM   17  H7  UNL     1      -3.298   0.824   1.195  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    8   13
CONECT    3    4   14   15
CONECT    4    5    6    6
CONECT    6    7
CONECT    7   16
CONECT    8    9    9   10
CONECT   10   17
END
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SMILES for HMDB0248108 ((S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid)

NC(C[N+]([O-])=NO)C(O)=O
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INCHI for HMDB0248108 ((S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid)

InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,9H,1,4H2,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-AlanosineMeSH
SDX 102MeSH
SDX-102MeSH
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoateGenerator
Chemical FormulaC3H7N3O4
Average Molecular Weight149.106
Monoisotopic Molecular Weight149.043655717
IUPAC Name2-amino-2-carboxy-N-(hydroxyimino)ethanimine oxide
Traditional Name2-amino-2-carboxy-N-(hydroxyimino)ethanimine oxide
CAS Registry NumberNot Available
SMILES
NC(C[N+]([O-])=NO)C(O)=O
InChI Identifier
InChI=1S/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,9H,1,4H2,(H,7,8)
InChI KeyZGNLFUXWZJGETL-UHFFFAOYSA-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
  • Amino acid
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic zwitterion
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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-3.5ALOGPS
logP-5.3ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)1.59ChemAxon
pKa (Strongest Basic)7.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area121.98 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity31.2 m³·mol⁻¹ChemAxon
Polarizability12.11 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
DeepCCS[M+H]+125.91130932474
DeepCCS[M-H]-122.08430932474
DeepCCS[M-2H]-159.54930932474
DeepCCS[M+Na]+135.0430932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C[N+]([O-])=NO1532.3Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C[N+]([O-])=NO1397.7Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C[N+]([O-])=NO2620.4Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TMS,isomer #2C[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O1631.9Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TMS,isomer #2C[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O1415.0Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TMS,isomer #2C[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O2575.9Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TMS,isomer #1C[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O[Si](C)(C)C1602.8Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TMS,isomer #1C[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O[Si](C)(C)C1514.0Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TMS,isomer #1C[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O[Si](C)(C)C2118.2Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TMS,isomer #2C[Si](C)(C)N(C(C[N+]([O-])=NO)C(=O)O)[Si](C)(C)C1785.5Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TMS,isomer #2C[Si](C)(C)N(C(C[N+]([O-])=NO)C(=O)O)[Si](C)(C)C1595.0Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TMS,isomer #2C[Si](C)(C)N(C(C[N+]([O-])=NO)C(=O)O)[Si](C)(C)C2355.4Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(C[N+]([O-])=NO)N([Si](C)(C)C)[Si](C)(C)C1746.8Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(C[N+]([O-])=NO)N([Si](C)(C)C)[Si](C)(C)C1663.2Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(C[N+]([O-])=NO)N([Si](C)(C)C)[Si](C)(C)C2029.8Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C[N+]([O-])=NO1760.2Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C[N+]([O-])=NO1620.4Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)C[N+]([O-])=NO2695.4Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O1876.3Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O1651.2Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O2607.5Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O[Si](C)(C)C(C)(C)C2057.1Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O[Si](C)(C)C(C)(C)C1964.8Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C[N+]([O-])=NO)C(=O)O[Si](C)(C)C(C)(C)C2276.0Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(C[N+]([O-])=NO)C(=O)O)[Si](C)(C)C(C)(C)C2159.9Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(C[N+]([O-])=NO)C(=O)O)[Si](C)(C)C(C)(C)C2026.3Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(C[N+]([O-])=NO)C(=O)O)[Si](C)(C)C(C)(C)C2377.9Standard polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C[N+]([O-])=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2367.4Semi standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C[N+]([O-])=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2307.3Standard non polar33892256
(S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(C[N+]([O-])=NO)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2312.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-005c-9100000000-7c8fbe8b98a2f578b5a32021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - (S)-2-Amino-3-(hydroxy(nitroso)amino)propanoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDC00017705
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAlanosine
METLIN IDNot Available
PubChem Compound135516356
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]