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Showing metabocard for L-Aspartyl-4-phosphate (HMDB0012250)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2009-04-06 16:21:45 UTC
Update Date2021-09-14 15:20:32 UTC
HMDB IDHMDB0012250
Secondary Accession Numbers
  • HMDB12250
Metabolite Identification
Common NameL-Aspartyl-4-phosphate
DescriptionL-Aspartyl-4-phosphate belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from a reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-Aspartyl-4-phosphate is a very strong basic compound (based on its pKa). L-Aspartyl-4-phosphate is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. L-Aspartyl-4-phosphate is produced from a reaction between L-aspartate and ATP, with ADP as a byproduct. The reaction is catalyzed by aspartate kinase. L-Aspartyl-4-phosphate reacts with NADPH to produce phosphate, L-aspartate-semialdehyde, and NADP+. Aspartate-semialdehyde dehydrogenase catalyzes this reaction.
Structure
Data?1583772928
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012250 (L-Aspartyl-4-phosphate)


  Mrv1652309042000352D          

 13 12  0  0  0  0            999 V2000
10007.717910008.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.433610007.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.002710007.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.147510008.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.433610007.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.289510008.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.002710007.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.861510007.9011    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.576410007.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.289510009.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.448310007.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.577610008.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.272710007.1859    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012250 (L-Aspartyl-4-phosphate)

HMDB0012250
     RDKit          3D
L-Aspartyl-4-phosphate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.0103    1.5965    0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    0.2542   -0.3259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7698   -0.4620    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.2118    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.2500   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.3326    0.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    0.3843    0.4384 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1105    1.8599    0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.4283   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.0871    1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.4784    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    0.0985    0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -1.7962   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    1.9783    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.6390    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.2757   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.4760   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.5903    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.3819   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.2804    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.4092   -0.6535 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  3 18  1  0
  9 19  1  0
 10 20  1  0
 13 21  1  0
M  END
Download

3D SDF for HMDB0012250 (L-Aspartyl-4-phosphate)


  Mrv1652309042000352D          

 13 12  0  0  0  0            999 V2000
10007.717910008.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.433610007.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.002710007.9011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10009.147510008.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.433610007.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.289510008.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.002710007.0766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10009.861510007.9011    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
10005.576410007.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.289510009.1374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10009.448310007.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.577610008.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10010.272710007.1859    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
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012250

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1

> <INCHI_KEY>
IXZNKTPIYKDIGG-REOHCLBHSA-N

> <FORMULA>
C4H8NO7P

> <MOLECULAR_WEIGHT>
213.0826

> <EXACT_MASS>
213.003838127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.078641982003894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.3837395653758744

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8897087794076208

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0828169497682953

> <JCHEM_PKA_STRONGEST_BASIC>
8.603119032975972

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
37.692400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aspartyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012250 (L-Aspartyl-4-phosphate)

HMDB0012250
     RDKit          3D
L-Aspartyl-4-phosphate
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.0103    1.5965    0.1774 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183    0.2542   -0.3259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7698   -0.4620    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221    0.2118    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.2500   -0.5747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643   -0.3326    0.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924    0.3843    0.4384 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.1105    1.8599    0.1925 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9224   -0.4283   -0.8790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    0.0871    1.8409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -0.4784    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599    0.0985    0.6391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -1.7962   -0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    1.9783    0.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763    1.6390    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563    0.2757   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167   -1.4760   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.5903    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.3819   -0.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890   -0.2804    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -2.4092   -0.6535 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  6
  3 17  1  0
  3 18  1  0
  9 19  1  0
 10 20  1  0
 13 21  1  0
M  END
Download

PDB for HMDB0012250 (L-Aspartyl-4-phosphate)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8681.0738682.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8682.4098681.415   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8679.7388681.415   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8683.7428682.184   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0    8682.4098679.876   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0    8678.4078682.184   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8679.7388679.876   0.000  0.00  0.00           N+0
HETATM    8  P   UNK     0    8685.0758681.415   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0    8677.0768681.415   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0    8678.4078683.723   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8684.3038680.080   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0    8686.4128682.188   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0    8685.8428680.080   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6    7                                                  
CONECT    4    2    8                                                       
CONECT    5    2                                                            
CONECT    6    3    9   10                                                  
CONECT    7    3                                                            
CONECT    8    4   11   12   13                                             
CONECT    9    6                                                            
CONECT   10    6                                                            
CONECT   11    8                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0012250 (L-Aspartyl-4-phosphate)

COMPND    HMDB0012250
HETATM    1  N1  UNL     1      -2.010   1.596   0.177  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.918   0.254  -0.326  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.770  -0.462   0.353  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.522   0.212   0.110  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.652   1.250  -0.575  1.00  0.00           O  
HETATM    6  O2  UNL     1       1.664  -0.333   0.671  1.00  0.00           O  
HETATM    7  P1  UNL     1       3.192   0.384   0.438  1.00  0.00           P  
HETATM    8  O3  UNL     1       3.111   1.860   0.192  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.922  -0.428  -0.879  1.00  0.00           O  
HETATM   10  O5  UNL     1       4.106   0.087   1.841  1.00  0.00           O  
HETATM   11  C4  UNL     1      -3.152  -0.478   0.010  1.00  0.00           C  
HETATM   12  O6  UNL     1      -4.060   0.098   0.639  1.00  0.00           O  
HETATM   13  O7  UNL     1      -3.322  -1.796  -0.360  1.00  0.00           O  
HETATM   14  H1  UNL     1      -2.989   1.978   0.102  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.676   1.639   1.170  1.00  0.00           H  
HETATM   16  H3  UNL     1      -1.756   0.276  -1.424  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.717  -1.476  -0.139  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.969  -0.590   1.420  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.747  -1.382  -0.731  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.989  -0.280   1.578  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.566  -2.409  -0.653  1.00  0.00           H  
CONECT    1    2   14   15
CONECT    2    3   11   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8    9   10
CONECT    9   19
CONECT   10   20
CONECT   11   12   12   13
CONECT   13   21
END
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SMILES for HMDB0012250 (L-Aspartyl-4-phosphate)

N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O
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INCHI for HMDB0012250 (L-Aspartyl-4-phosphate)

InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
L-4-Aspartyl phosphateChEBI
L-Aspart-4-yl phosphateChEBI
L-4-Aspartyl phosphoric acidGenerator
L-Aspart-4-yl phosphoric acidGenerator
L-Aspartyl-4-phosphoric acidGenerator
Phosphoaspartic acidHMDB
Aspartyl phosphateHMDB
beta-Aspartyl phosphateHMDB
4-Phospho-L-aspartic acidHMDB
4-Phospho-L-aspartateHMDB
(2S)-2-Amino-4-oxo-4-(phosphonooxy)butanoic acidHMDB
4-Phosphonato-L-aspartateHMDB
L-Aspartyl beta-phosphateHMDB
L-Aspartyl β-phosphateHMDB
L-Aspartyl-4-pHMDB
L-Aspartyl-beta-phosphateHMDB
L-Aspartyl-β-phosphateHMDB
L-beta-Aspartyl-pHMDB
L-beta-Aspartyl-phosphateHMDB
L-Β-aspartyl-pHMDB
L-Β-aspartyl-phosphateHMDB
beta-L-Aspartyl phosphateHMDB
Β-aspartyl phosphateHMDB
Β-L-aspartyl phosphateHMDB
L-Aspartyl-4-phosphateHMDB
Chemical FormulaC4H8NO7P
Average Molecular Weight213.0826
Monoisotopic Molecular Weight213.003838127
IUPAC Name(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid
Traditional Nameaspartyl phosphate
CAS Registry Number22138-53-0
SMILES
N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1
InChI KeyIXZNKTPIYKDIGG-REOHCLBHSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aspartic acid and derivatives. Aspartic acid and derivatives are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAspartic acid and derivatives
Alternative Parents
Substituents
  • Aspartic acid or derivatives
  • Alpha-amino acid
  • L-alpha-amino acid
  • Acyl monophosphate
  • Acyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Fatty acid
  • Carboxylic acid salt
  • Amino acid
  • Carboxylic acid
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Organic oxide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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
Water Solubility13.2 g/LALOGPS
logP-1.9ALOGPS
logP-3.4ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.08ChemAxon
pKa (Strongest Basic)8.6ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area147.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity37.69 m³·mol⁻¹ChemAxon
Polarizability16.08 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]+128.41830932474
DeepCCS[M-H]-126.06830932474
DeepCCS[M-2H]-161.36630932474
DeepCCS[M+Na]+135.82630932474
AllCCS[M+H]+145.432859911
AllCCS[M+H-H2O]+141.832859911
AllCCS[M+NH4]+148.732859911
AllCCS[M+Na]+149.732859911
AllCCS[M-H]-135.732859911
AllCCS[M+Na-2H]-136.932859911
AllCCS[M+HCOO]-138.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.1.07 minutes32390414
Predicted by Siyang on May 30, 20229.6931 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20228.99 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid513.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid405.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid346.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid26.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid224.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid109.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid318.0 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid222.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)1025.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid591.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid44.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid626.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid219.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid397.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate922.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA568.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water595.6 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Aspartyl-4-phosphate,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O1791.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O1879.8Standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O3567.0Standard polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O1850.3Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O1869.8Standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #2C[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O3666.4Standard polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O1894.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O1916.5Standard non polar33892256
L-Aspartyl-4-phosphate,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O3556.5Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C1822.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C1933.6Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C3003.9Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C1865.7Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C1978.8Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C3056.6Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C1878.7Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C1956.5Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C3095.7Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O1942.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O1976.3Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O2877.4Standard polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C2029.3Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C2047.0Standard non polar33892256
L-Aspartyl-4-phosphate,2TMS,isomer #5C[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C3188.6Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1881.4Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C1994.4Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C2698.4Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1940.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2005.7Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #2C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2573.8Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2018.6Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2074.5Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #3C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C)[Si](C)(C)C2842.4Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1971.4Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2038.4Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #4C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O2486.7Standard polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2055.1Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2081.0Standard non polar33892256
L-Aspartyl-4-phosphate,3TMS,isomer #5C[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C2673.5Standard polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1994.7Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2070.5Standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #1C[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(=O)O[Si](C)(C)C2285.4Standard polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2085.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2110.1Standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2454.4Standard polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2086.9Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2153.8Standard non polar33892256
L-Aspartyl-4-phosphate,4TMS,isomer #3C[Si](C)(C)OP(=O)(OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C2371.5Standard polar33892256
L-Aspartyl-4-phosphate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2140.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2161.1Standard non polar33892256
L-Aspartyl-4-phosphate,5TMS,isomer #1C[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2260.6Standard polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O2056.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O2083.3Standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O3601.5Standard polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O2104.4Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O2120.1Standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@H](N)C(=O)O3644.0Standard polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O2138.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O2127.7Standard non polar33892256
L-Aspartyl-4-phosphate,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O3500.5Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C2258.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C2343.7Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C3116.6Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C2322.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C2359.8Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O)C(=O)O[Si](C)(C)C(C)(C)C3136.5Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C2292.4Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C2384.5Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@H](N)C(=O)O)O[Si](C)(C)C(C)(C)C3140.3Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2350.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2379.6Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O2989.3Standard polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C2459.3Semi standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C2423.0Standard non polar33892256
L-Aspartyl-4-phosphate,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N([C@@H](CC(=O)OP(=O)(O)O)C(=O)O)[Si](C)(C)C(C)(C)C3185.6Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2478.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2539.6Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2875.4Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2555.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2565.1Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2834.4Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2684.7Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2644.7Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3005.1Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2583.0Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2578.0Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #4CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)O2772.9Standard polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2694.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2647.5Standard non polar33892256
L-Aspartyl-4-phosphate,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(O)OC(=O)C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2884.7Standard polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=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)C2756.6Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=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)C2714.3Standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](CC(=O)OP(=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)C2704.2Standard polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2910.5Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2802.4Standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=O)(O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2784.4Standard polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@@H](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)C2932.2Semi standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@@H](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)C2795.0Standard non polar33892256
L-Aspartyl-4-phosphate,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OC(=O)C[C@@H](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)C2728.8Standard polar33892256
L-Aspartyl-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=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)C3119.8Semi standard non polar33892256
L-Aspartyl-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=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)C2940.5Standard non polar33892256
L-Aspartyl-4-phosphate,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC(=O)OP(=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)C2726.8Standard polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNot Available details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01857
Phenol Explorer Compound IDNot Available
FooDB IDFDB028892
KNApSAcK IDC00007471
Chemspider ID134354
KEGG Compound IDC03082
BioCyc IDL-BETA-ASPARTYL-P
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152441
PDB IDNot Available
ChEBI ID15836
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