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Showing metabocard for 3-Hydroxy-L-aspartic acid (HMDB0245891)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:56:21 UTC
Update Date2021-09-26 22:54:37 UTC
HMDB IDHMDB0245891
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Hydroxy-L-aspartic acid
Description3-hydroxyaspartic acid, also known as 3-aminomalic acid or 3-aminomalate, 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. Based on a literature review a significant number of articles have been published on 3-hydroxyaspartic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-hydroxy-l-aspartic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Hydroxy-L-aspartic 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 HMDB0245891 (3-Hydroxy-L-aspartic acid)


  Mrv1652305062021452D          

 10  9  0  0  1  0            999 V2000
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for HMDB0245891 (3-Hydroxy-L-aspartic acid)

HMDB0251531
     RDKit          3D
DL-Threo-beta-Hydroxyaspartic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
    0.7194   -1.4934   -0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.0658   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.4203    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -0.3740    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    1.7784    0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.4810    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.0460    1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    0.0593   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    0.3362   -1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.6435    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.9212   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -1.9063   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.3326   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    2.3895   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    1.5866    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    0.4606    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -1.4860   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
 10 17  1  0
M  END
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3D SDF for HMDB0245891 (3-Hydroxy-L-aspartic acid)


  Mrv1652305062021452D          

 10  9  0  0  1  0            999 V2000
    3.5217   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2361    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8072    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245891

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
YYLQUHNPNCGKJQ-UHFFFAOYSA-N

> <FORMULA>
C4H7NO5

> <MOLECULAR_WEIGHT>
149.102

> <EXACT_MASS>
149.032422329

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.801355988557777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-4.423453042360231

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3647455021377706

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.570691986541147

> <JCHEM_PKA_STRONGEST_BASIC>
9.076730403683923

> <JCHEM_POLAR_SURFACE_AREA>
120.84999999999998

> <JCHEM_REFRACTIVITY>
27.870900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-hydroxyaspartic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245891 (3-Hydroxy-L-aspartic acid)

HMDB0251531
     RDKit          3D
DL-Threo-beta-Hydroxyaspartic acid
 17 16  0  0  0  0  0  0  0  0999 V2000
    0.7194   -1.4934   -0.3429 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7056   -0.0658   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    0.4203    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592   -0.3740    0.8461 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    1.7784    0.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5624    0.4810    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6843    0.0460    1.6163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7622    0.0593   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    0.3362   -1.6384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.6435    0.1710 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -1.9212   -1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -1.9063   -0.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992    0.3326   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    2.3895   -0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5050    1.5866    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5134    0.4606    1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0958   -1.4860   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  5 14  1  0
  6 15  1  0
  7 16  1  0
 10 17  1  0
M  END
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PDB for HMDB0245891 (3-Hydroxy-L-aspartic acid)

HEADER    PROTEIN                                 06-MAY-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-20         0                                  
HETATM    1  O   UNK     0       6.574  -1.925   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      10.575   0.385   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.907  -0.385   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       9.241  -1.925   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       5.240   1.925   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       7.907   1.925   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.907   0.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.574  -0.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.241  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.240   0.385   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6    7                                                            
CONECT    7    6    8    9                                                  
CONECT    8    1    7   10                                                  
CONECT    9    2    4    7                                                  
CONECT   10    3    5    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0245891 (3-Hydroxy-L-aspartic acid)

COMPND    HMDB0245891
HETATM    1  N1  UNL     1      -0.670   1.506  -0.875  1.00  0.00           N  
HETATM    2  C1  UNL     1      -0.687   0.689   0.294  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.379  -0.597   0.122  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.433  -1.371   1.113  1.00  0.00           O  
HETATM    5  O2  UNL     1      -1.969  -1.003  -1.057  1.00  0.00           O  
HETATM    6  C3  UNL     1       0.755   0.385   0.687  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.738  -0.408   1.822  1.00  0.00           O  
HETATM    8  C4  UNL     1       1.518  -0.203  -0.419  1.00  0.00           C  
HETATM    9  O4  UNL     1       1.597   0.437  -1.497  1.00  0.00           O  
HETATM   10  O5  UNL     1       2.137  -1.415  -0.305  1.00  0.00           O  
HETATM   11  H1  UNL     1      -1.121   2.432  -0.682  1.00  0.00           H  
HETATM   12  H2  UNL     1      -1.034   1.049  -1.731  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.117   1.255   1.164  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.908  -1.382  -1.075  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.205   1.393   0.922  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.220  -1.260   1.678  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.149  -1.506  -0.161  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    6   13
CONECT    3    4    4    5
CONECT    5   14
CONECT    6    7    8   15
CONECT    7   16
CONECT    8    9    9   10
CONECT   10   17
END
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SMILES for HMDB0245891 (3-Hydroxy-L-aspartic acid)

NC(C(O)C(O)=O)C(O)=O
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INCHI for HMDB0245891 (3-Hydroxy-L-aspartic acid)

InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Aminomalic acidChEBI
beta-Hydroxyaspartic acidChEBI
3-AminomalateGenerator
b-HydroxyaspartateGenerator
b-Hydroxyaspartic acidGenerator
beta-HydroxyaspartateGenerator
Β-hydroxyaspartateGenerator
Β-hydroxyaspartic acidGenerator
3-HydroxyaspartateGenerator
3-Hydroxyaspartic acid, (erythro)-isomerMeSH, HMDB
3-Hydroxyaspartic acid, (erythro-D)-isomerMeSH, HMDB
3-Hydroxyaspartic acid, (erythro-DL)-isomerMeSH, HMDB
3-Hydroxyaspartic acid, (erythro-L)-isomerMeSH, HMDB
3-Hydroxyaspartic acid, (threo-DL)-isomerMeSH, HMDB
3-Hydroxyaspartic acid, (threo-L)-isomerMeSH, HMDB
DL-threo-3-Hydroxyaspartic acidMeSH, HMDB
L-erythro-3-HydroxyaspartateMeSH, HMDB
L-threo-beta-Hydroxyaspartic acidMeSH, HMDB
erythro-beta-Hydroxyaspartic acidMeSH, HMDB
threo-THAMeSH, HMDB
threo-beta-AspartateMeSH, HMDB
threo-Hydroxyaspartic acidMeSH, HMDB
3-Hydroxy-L-aspartateGenerator
Chemical FormulaC4H7NO5
Average Molecular Weight149.102
Monoisotopic Molecular Weight149.032422329
IUPAC Name2-amino-3-hydroxybutanedioic acid
Traditional Nameβ-hydroxyaspartic acid
CAS Registry NumberNot Available
SMILES
NC(C(O)C(O)=O)C(O)=O
InChI Identifier
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)
InChI KeyYYLQUHNPNCGKJQ-UHFFFAOYSA-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
  • Beta-hydroxy acid
  • Short-chain hydroxy acid
  • Alpha-hydroxy acid
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Hydroxy acid
  • Monosaccharide
  • Amino acid
  • Secondary alcohol
  • Carboxylic acid
  • Alcohol
  • Organonitrogen compound
  • Organooxygen compound
  • Primary aliphatic amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Carbonyl group
  • Organopnictogen compound
  • Amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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-3.4ALOGPS
logP-4.4ChemAxon
logS-0.13ALOGPS
pKa (Strongest Acidic)2.57ChemAxon
pKa (Strongest Basic)9.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area120.85 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity27.87 m³·mol⁻¹ChemAxon
Polarizability11.8 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]+124.12430932474
DeepCCS[M-H]-120.54830932474
DeepCCS[M-2H]-157.89930932474
DeepCCS[M+Na]+132.92830932474
AllCCS[M+H]+134.632859911
AllCCS[M+H-H2O]+130.632859911
AllCCS[M+NH4]+138.332859911
AllCCS[M+Na]+139.432859911
AllCCS[M-H]-122.532859911
AllCCS[M+Na-2H]-124.632859911
AllCCS[M+HCOO]-127.032859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.4265 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20227.72 minutes32390414

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-L-aspartic acidNC(C(O)C(O)=O)C(O)=O1175.4Standard non polar33892256
3-Hydroxy-L-aspartic acidNC(C(O)C(O)=O)C(O)=O1826.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Hydroxy-L-aspartic acid,1TMS,isomer #1C[Si](C)(C)OC(C(=O)O)C(N)C(=O)O1500.5Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #1C[Si](C)(C)OC(C(=O)O)C(N)C(=O)O1426.8Standard non polar33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #1C[Si](C)(C)OC(C(=O)O)C(N)C(=O)O2940.8Standard polar33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #4C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O1538.5Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #4C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O1399.6Standard non polar33892256
3-Hydroxy-L-aspartic acid,1TMS,isomer #4C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O2890.5Standard polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C1503.0Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C1528.6Standard non polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #4C[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C2367.4Standard polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #5C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O[Si](C)(C)C1586.7Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #5C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O[Si](C)(C)C1497.3Standard non polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #5C[Si](C)(C)NC(C(=O)O)C(O)C(=O)O[Si](C)(C)C2247.5Standard polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #6C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O1576.8Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #6C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O1520.7Standard non polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #6C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O2188.8Standard polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #7C[Si](C)(C)N(C(C(=O)O)C(O)C(=O)O)[Si](C)(C)C1776.3Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #7C[Si](C)(C)N(C(C(=O)O)C(O)C(=O)O)[Si](C)(C)C1581.6Standard non polar33892256
3-Hydroxy-L-aspartic acid,2TMS,isomer #7C[Si](C)(C)N(C(C(=O)O)C(O)C(=O)O)[Si](C)(C)C2400.6Standard polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1587.6Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1616.6Standard non polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #1C[Si](C)(C)OC(=O)C(N)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C2059.1Standard polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #3C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O1638.9Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #3C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O1645.3Standard non polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #3C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O1912.9Standard polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C1626.1Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C1597.7Standard non polar33892256
3-Hydroxy-L-aspartic acid,3TMS,isomer #5C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O)C(=O)O[Si](C)(C)C1912.3Standard polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1708.9Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1701.9Standard non polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #1C[Si](C)(C)NC(C(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C1731.2Standard polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1795.1Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1749.8Standard non polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #2C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1899.1Standard polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1789.7Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1765.3Standard non polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #3C[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C)C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1876.6Standard polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1805.6Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1736.4Standard non polar33892256
3-Hydroxy-L-aspartic acid,4TMS,isomer #4C[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1843.4Standard polar33892256
3-Hydroxy-L-aspartic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1870.4Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1829.0Standard non polar33892256
3-Hydroxy-L-aspartic acid,5TMS,isomer #1C[Si](C)(C)OC(=O)C(O[Si](C)(C)C)C(C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1751.3Standard polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O1984.5Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O1961.8Standard non polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(N)C(=O)O2523.5Standard polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C(C)(C)C1951.3Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C(C)(C)C1954.2Standard non polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(N)C(O)C(=O)O[Si](C)(C)C(C)(C)C2459.8Standard polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O2036.2Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O1924.6Standard non polar33892256
3-Hydroxy-L-aspartic acid,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O2317.6Standard polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C2252.1Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C2209.6Standard non polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O)C(=O)O[Si](C)(C)C(C)(C)C2274.7Standard polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2417.9Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2261.3Standard non polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #6CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2326.7Standard polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(C(O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2407.4Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(C(O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2262.0Standard non polar33892256
3-Hydroxy-L-aspartic acid,3TBDMS,isomer #7CC(C)(C)[Si](C)(C)OC(=O)C(C(O)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2330.2Standard polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2451.7Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2447.1Standard non polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(C(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2289.5Standard polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2624.2Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2508.5Standard non polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2328.8Standard polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2628.0Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2495.1Standard non polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC(=O)C(C(O[Si](C)(C)C(C)(C)C)C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2318.4Standard polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2637.4Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2510.0Standard non polar33892256
3-Hydroxy-L-aspartic acid,4TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC(=O)C(O)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2301.7Standard polar33892256
3-Hydroxy-L-aspartic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2858.3Semi standard non polar33892256
3-Hydroxy-L-aspartic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2717.9Standard non polar33892256
3-Hydroxy-L-aspartic acid,5TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)C(O[Si](C)(C)C(C)(C)C)C(C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2350.2Standard polar33892256
Spectra
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 IDC00018064
Chemspider ID5232
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID83981
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1499651
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 ]