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Showing metabocard for O-phosphonato-L-homoserine(2-) (HMDB0062692)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:36:30 UTC
Update Date2022-03-07 03:17:58 UTC
HMDB IDHMDB0062692
Secondary Accession Numbers
  • HMDB62692
Metabolite Identification
Common NameO-phosphonato-L-homoserine(2-)
DescriptionO-phosphorylhomoserine 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). An O-phosphoamino acid in which the amino acid specified is homoserine. O-phosphorylhomoserine is a very strong basic compound (based on its pKa). O-phosphorylhomoserine exists in all living organisms, ranging from bacteria to humans.
Structure
Data?1563866348
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0062692 (O-phosphonato-L-homoserine(2-))


  Mrv1652305161801042D          

 12 11  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0062692 (O-phosphonato-L-homoserine(2-))

HMDB0062692
     RDKit          3D
O-phosphonato-L-homoserine(2-)
 22 21  0  0  0  0  0  0  0  0999 V2000
    1.9538   -1.4685    1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.1772    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    0.6556    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    0.0241    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.8771    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.2672    0.1580 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8975   -0.1858    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.5114   -0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -1.0192   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -0.2744   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.4038   -1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.8403   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -1.8221    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -2.1780    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.3852    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.6038    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    0.9291    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.9843    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.0092   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.3905   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.6866   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    1.7248   -1.2346 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
M  END
Download

3D SDF for HMDB0062692 (O-phosphonato-L-homoserine(2-))


  Mrv1652305161801042D          

 12 11  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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    3.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0062692

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(CCOP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)

> <INCHI_KEY>
FXDNYOANAXWZHG-UHFFFAOYSA-N

> <FORMULA>
C4H10NO6P

> <MOLECULAR_WEIGHT>
199.099

> <EXACT_MASS>
199.024574044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.012124260129927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.160008943226651

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.279284969740528

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5192579618572903

> <JCHEM_PKA_STRONGEST_BASIC>
9.460891275706492

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
37.7793

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-phosphorylhomoserine

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0062692 (O-phosphonato-L-homoserine(2-))

HMDB0062692
     RDKit          3D
O-phosphonato-L-homoserine(2-)
 22 21  0  0  0  0  0  0  0  0999 V2000
    1.9538   -1.4685    1.2948 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.1772    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    0.6556    0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834    0.0241    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.8771    0.6933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    0.2672    0.1580 P   0  0  0  0  0  5  0  0  0  0  0  0
   -3.8975   -0.1858    1.2994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8097    1.5114   -0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8230   -1.0192   -0.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190   -0.2744   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -1.4038   -1.2822 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    0.8403   -1.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9404   -1.8221    1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -2.1780    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.3852    1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202    1.6038    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    0.9291    1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -0.9843    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4089   -0.0092   -0.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4208    2.3905   -0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.6866   -0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076    1.7248   -1.2346 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
  5  6  1  0
  6  7  2  0
  6  8  1  0
  6  9  1  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  9 21  1  0
 12 22  1  0
M  END
Download

PDB for HMDB0062692 (O-phosphonato-L-homoserine(2-))

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   4.001   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.540   5.335   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0       2.310   6.668   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0       3.080   8.002   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.976   7.438   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.644   5.898   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    9                                                  
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    1   10   12                                                  
CONECT   10    9                                                            
CONECT   11    6                                                            
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0062692 (O-phosphonato-L-homoserine(2-))

COMPND    HMDB0062692
HETATM    1  N1  UNL     1       1.954  -1.469   1.295  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.004  -0.177   0.678  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.764   0.656   0.923  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.483   0.024   0.411  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.547   0.877   0.693  1.00  0.00           O  
HETATM    6  P1  UNL     1      -3.021   0.267   0.158  1.00  0.00           P  
HETATM    7  O2  UNL     1      -3.897  -0.186   1.299  1.00  0.00           O  
HETATM    8  O3  UNL     1      -3.810   1.511  -0.681  1.00  0.00           O  
HETATM    9  O4  UNL     1      -2.823  -1.019  -0.920  1.00  0.00           O  
HETATM   10  C4  UNL     1       2.319  -0.274  -0.768  1.00  0.00           C  
HETATM   11  O5  UNL     1       2.501  -1.404  -1.282  1.00  0.00           O  
HETATM   12  O6  UNL     1       2.421   0.840  -1.576  1.00  0.00           O  
HETATM   13  H1  UNL     1       2.940  -1.822   1.361  1.00  0.00           H  
HETATM   14  H2  UNL     1       1.418  -2.178   0.759  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.846   0.385   1.182  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.920   1.604   0.328  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.666   0.929   1.980  1.00  0.00           H  
HETATM   18  H6  UNL     1      -0.627  -0.984   0.841  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.409  -0.009  -0.710  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.421   2.391  -0.515  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.521  -1.687  -0.757  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.808   1.725  -1.235  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3   10   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   20
CONECT    9   21
CONECT   10   11   11   12
CONECT   12   22
END
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SMILES for HMDB0062692 (O-phosphonato-L-homoserine(2-))

NC(CCOP(O)(O)=O)C(O)=O
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INCHI for HMDB0062692 (O-phosphonato-L-homoserine(2-))

InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
O-PhosphorylhomoserinesChEBI
O-PhosphohomoserineMeSH, HMDB
O-Phosphohomoserine, (DL)-isomerMeSH, HMDB
Homoserine phosphateMeSH, HMDB
Chemical FormulaC4H10NO6P
Average Molecular Weight199.099
Monoisotopic Molecular Weight199.024574044
IUPAC Name2-amino-4-(phosphonooxy)butanoic acid
Traditional NameO-phosphorylhomoserine
CAS Registry NumberNot Available
SMILES
NC(CCOP(O)(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)
InChI KeyFXDNYOANAXWZHG-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
  • Monoalkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Fatty acid
  • Alkyl phosphate
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic nitrogen compound
  • Primary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility26.7 g/lALOGPS
LogP-1.27ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.3ALOGPS
logP-3.2ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)1.52ChemAxon
pKa (Strongest Basic)9.46ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area130.08 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.78 m³·mol⁻¹ChemAxon
Polarizability16.01 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]+129.36630932474
DeepCCS[M-H]-125.53430932474
DeepCCS[M-2H]-163.20930932474
DeepCCS[M+Na]+138.50230932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
O-phosphonato-L-homoserine(2-)NC(CCOP(O)(O)=O)C(O)=O2443.7Standard polar33892256
O-phosphonato-L-homoserine(2-)NC(CCOP(O)(O)=O)C(O)=O1623.4Standard non polar33892256
O-phosphonato-L-homoserine(2-)NC(CCOP(O)(O)=O)C(O)=O2018.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
O-phosphonato-L-homoserine(2-),1TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O1866.9Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),1TMS,isomer #2C[Si](C)(C)OP(=O)(O)OCCC(N)C(=O)O1898.5Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),1TMS,isomer #3C[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O1949.5Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C1874.8Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C1848.0Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C2876.7Standard polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #2C[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C1919.5Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #2C[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C1871.9Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #2C[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C2980.2Standard polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #3C[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C1918.3Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #3C[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C1830.9Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #3C[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C2922.3Standard polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #4C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O1983.6Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #4C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O1890.6Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #4C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O2729.6Standard polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #5C[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C2102.4Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #5C[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C1959.0Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TMS,isomer #5C[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C3136.2Standard polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1895.0Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1932.9Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2553.7Standard polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #2C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1954.9Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #2C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1964.8Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #2C[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2440.2Standard polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2092.2Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2026.9Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #3C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2773.4Standard polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #4C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2010.9Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #4C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1971.9Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #4C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2317.9Standard polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2111.6Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2015.8Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2561.5Standard polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #1C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1990.6Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #1C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2026.4Standard non polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #1C[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2131.1Standard polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2084.9Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2070.4Standard non polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #2C[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2354.2Standard polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #3C[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2120.6Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #3C[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2081.1Standard non polar33892256
O-phosphonato-L-homoserine(2-),4TMS,isomer #3C[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2240.5Standard polar33892256
O-phosphonato-L-homoserine(2-),5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2120.5Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2113.2Standard non polar33892256
O-phosphonato-L-homoserine(2-),5TMS,isomer #1C[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2124.5Standard polar33892256
O-phosphonato-L-homoserine(2-),1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O2118.6Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OCCC(N)C(=O)O2128.3Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),1TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O2178.0Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C2306.9Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C2293.6Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O)O[Si](C)(C)C(C)(C)C2987.3Standard polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C2363.1Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C2304.8Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C3050.5Standard polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C2359.2Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C2279.0Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCC(N)C(=O)O)O[Si](C)(C)C(C)(C)C2980.0Standard polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2411.8Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2313.6Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2854.3Standard polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C2519.8Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C2368.8Standard non polar33892256
O-phosphonato-L-homoserine(2-),2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N(C(CCOP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C3128.1Standard polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2525.7Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2482.4Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(N)CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2735.4Standard polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2571.8Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2549.3Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2694.9Standard polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2720.1Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2613.3Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2924.8Standard polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2638.9Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2525.3Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2611.4Standard polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2735.8Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2584.5Standard non polar33892256
O-phosphonato-L-homoserine(2-),3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2774.7Standard polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2795.1Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2697.7Standard non polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2548.1Standard polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2937.0Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2793.3Standard non polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2673.8Standard polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2957.7Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2738.9Standard non polar33892256
O-phosphonato-L-homoserine(2-),4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCCC(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2592.8Standard polar33892256
O-phosphonato-L-homoserine(2-),5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3139.7Semi standard non polar33892256
O-phosphonato-L-homoserine(2-),5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2911.3Standard non polar33892256
O-phosphonato-L-homoserine(2-),5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(CCOP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2594.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - O-phosphonato-L-homoserine(2-) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - O-phosphonato-L-homoserine(2-) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 10V, Positive-QTOFsplash10-0udi-2920000000-0de1751d4687d2c7487c2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 20V, Positive-QTOFsplash10-0pb9-9300000000-644e053e47925404a81d2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 40V, Positive-QTOFsplash10-0a4i-9000000000-f40599fd916971e49c912019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 10V, Negative-QTOFsplash10-0002-6900000000-370715fc7a77eaa417662019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 20V, Negative-QTOFsplash10-004i-9000000000-1108c9332677475423882019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 40V, Negative-QTOFsplash10-004i-9000000000-730f754e612aebbf86812019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 10V, Positive-QTOFsplash10-0a4i-9300000000-ba13bc26408fc381d7062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 20V, Positive-QTOFsplash10-0a4i-9000000000-1371bda97f3f9586cda82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 40V, Positive-QTOFsplash10-0a4i-9000000000-2f91689a76e6cee9ff4d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 10V, Negative-QTOFsplash10-0002-9000000000-94d81f86136a653c973b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 20V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - O-phosphonato-L-homoserine(2-) 40V, Negative-QTOFsplash10-004i-9000000000-a5e502a2627af2048a1f2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC05702
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound953
PDB IDNot Available
ChEBI ID21969
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 ReferencesNot Available