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Showing metabocard for L-Aspartate-semialdehyde (HMDB0012249)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:44 UTC
Update Date2023-02-21 17:17:46 UTC
HMDB IDHMDB0012249
Secondary Accession Numbers
  • HMDB12249
Metabolite Identification
Common NameL-Aspartate-semialdehyde
DescriptionL-Aspartate-semialdehyde (CAS: 15106-57-7) is involved in both the lysine biosynthesis I and homoserine biosynthesis pathways. In the lysine biosynthesis I pathway, L-aspartate-semialdehyde is produced from a reaction between L-aspartyl-4-phosphate and NADPH, with phosphate and NADP+ as byproducts. The reaction is catalyzed by aspartate-semialdehyde dehydrogenase. L-Aspartate-semialdehyde reacts with pyruvate to produce L-2,3-dihydrodipicolinate and water. Dihydrodipicolinate synthase catalyzes this reaction. In the homoserine biosynthesis pathway, L-aspartate-semialdehyde is produced from a reaction between L-aspartyl-4-phosphate and NADPH, with phosphate and NADP+ as byproducts. The reaction is catalyzed by aspartate-semialdehyde dehydrogenase. L-Aspartate-semialdehyde reacts with NAD(P)H and H+ to form homoserine and NAD(P)+.
Structure
Data?1676999866
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012249 (L-Aspartate-semialdehyde)


  Mrv1652309042000352D          

  8  7  0  0  0  0            999 V2000
   -2.9574    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    0.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2429   -0.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  6  0  0  0
M  END
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3D MOL for HMDB0012249 (L-Aspartate-semialdehyde)

HMDB0012249
     RDKit          3D
L-Aspartate-semialdehyde
 15 14  0  0  0  0  0  0  0  0999 V2000
    1.0328    1.0216    1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.1054    0.5280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0670    0.3470    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.7834   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.6482   -1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.7731   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.7894   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.2610   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    1.8914    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    1.1291    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.8200    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.1605   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.7610    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.7886   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6584   -1.2475 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  1
  3 12  1  0
  3 13  1  0
  4 14  1  0
  8 15  1  0
M  END
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3D SDF for HMDB0012249 (L-Aspartate-semialdehyde)


  Mrv1652309042000352D          

  8  7  0  0  0  0            999 V2000
   -2.9574    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6718    0.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    1.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2429    0.7254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2429   -0.0995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5284    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0995    1.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  3  2  0  0  0  0
  2  1  1  0  0  0  0
  4  5  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0012249

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1

> <INCHI_KEY>
HOSWPDPVFBCLSY-VKHMYHEASA-N

> <FORMULA>
C4H7NO3

> <MOLECULAR_WEIGHT>
117.1033

> <EXACT_MASS>
117.042593095

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.50910247684092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.641399029317828

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.542861157242697

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.950886233397024

> <JCHEM_PKA_STRONGEST_BASIC>
8.984374351722682

> <JCHEM_POLAR_SURFACE_AREA>
80.39000000000001

> <JCHEM_REFRACTIVITY>
25.607300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-aspartic 4-semialdehyde

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0012249 (L-Aspartate-semialdehyde)

HMDB0012249
     RDKit          3D
L-Aspartate-semialdehyde
 15 14  0  0  0  0  0  0  0  0999 V2000
    1.0328    1.0216    1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.1054    0.5280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0670    0.3470    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -0.7834   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231   -0.6482   -1.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -0.7731   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -1.7894   -1.1497 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -0.2610   -0.7886 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8983    1.8914    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8671    1.1291    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.8200    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729    1.1605   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6117    0.7610    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368   -1.7886   -0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6584   -1.2475 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
  2  6  1  0
  6  7  2  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  1
  3 12  1  0
  3 13  1  0
  4 14  1  0
  8 15  1  0
M  END
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PDB for HMDB0012249 (L-Aspartate-semialdehyde)

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      -5.520   2.124   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -6.854   1.354   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      -5.520   3.664   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.187   1.354   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -4.187  -0.186   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.853   2.124   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.519   1.354   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   2.124   0.000  0.00  0.00           O+0
CONECT    1    4    3    2                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    6    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0012249 (L-Aspartate-semialdehyde)

COMPND    HMDB0012249
HETATM    1  N1  UNL     1       1.033   1.022   1.060  1.00  0.00           N  
HETATM    2  C1  UNL     1       0.281  -0.105   0.528  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.067   0.347   0.010  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.828  -0.783  -0.516  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.923  -0.648  -1.032  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.106  -0.773  -0.499  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.763  -1.789  -1.150  1.00  0.00           O  
HETATM    8  O3  UNL     1       2.358  -0.261  -0.789  1.00  0.00           O  
HETATM    9  H1  UNL     1       0.898   1.891   0.528  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.867   1.129   2.084  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.108  -0.820   1.336  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.973   1.161  -0.745  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.612   0.761   0.892  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.437  -1.789  -0.461  1.00  0.00           H  
HETATM   15  H7  UNL     1       2.425   0.658  -1.247  1.00  0.00           H  
CONECT    1    2    9   10
CONECT    2    3    6   11
CONECT    3    4   12   13
CONECT    4    5    5   14
CONECT    6    7    7    8
CONECT    8   15
END
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SMILES for HMDB0012249 (L-Aspartate-semialdehyde)

N[C@@H](CC=O)C(O)=O
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INCHI for HMDB0012249 (L-Aspartate-semialdehyde)

InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
(S)-2-Amino-4-oxobutanoic acidChEBI
3-FormylalanineChEBI
Aspartic beta-semialdehydeChEBI
L-Aspartic acid beta-semialdehydeChEBI
L-Aspartic beta-semialdehydeChEBI
Aspartate beta-semialdehydeKegg
L-Aspartic 4-semialdehydeKegg
(S)-2-Amino-4-oxobutanoateGenerator
Aspartic b-semialdehydeGenerator
Aspartic β-semialdehydeGenerator
L-Aspartate b-semialdehydeGenerator
L-Aspartate beta-semialdehydeGenerator
L-Aspartate β-semialdehydeGenerator
L-Aspartic acid b-semialdehydeGenerator
L-Aspartic acid β-semialdehydeGenerator
L-Aspartic b-semialdehydeGenerator
L-Aspartic β-semialdehydeGenerator
Aspartate b-semialdehydeGenerator
Aspartate β-semialdehydeGenerator
Aspartic acid b-semialdehydeGenerator
Aspartic acid beta-semialdehydeGenerator
Aspartic acid β-semialdehydeGenerator
L-Aspartic acid-semialdehydeGenerator
L-Aspartate-4-semialdehydeHMDB
(2S)-2-Amino-4-oxobutanoic acidHMDB
2-Amino-4-oxobutanoic acidHMDB
2-Amino-adipic semialdehydeHMDB
Aspartic-beta-semialdehydeHMDB
Aspartic-β-semialdehydeHMDB
beta-Aspartaldehydic acidHMDB
beta-Aspartic semialdehydeHMDB
β-Aspartaldehydic acidHMDB
β-Aspartic semialdehydeHMDB
Chemical FormulaC4H7NO3
Average Molecular Weight117.1033
Monoisotopic Molecular Weight117.042593095
IUPAC Name(2S)-2-amino-4-oxobutanoic acid
Traditional NameL-aspartic 4-semialdehyde
CAS Registry Number2338-03-6
SMILES
N[C@@H](CC=O)C(O)=O
InChI Identifier
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
InChI KeyHOSWPDPVFBCLSY-VKHMYHEASA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentL-alpha-amino acids
Alternative Parents
Substituents
  • L-alpha-amino acid
  • Fatty acid
  • Alpha-hydrogen aldehyde
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Aldehyde
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Organic nitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
Process
Naturally occurring process
RoleNot 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 Solubility225 g/LALOGPS
logP-2.7ALOGPS
logP-3.6ChemAxon
logS0.28ALOGPS
pKa (Strongest Acidic)1.95ChemAxon
pKa (Strongest Basic)8.98ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.61 m³·mol⁻¹ChemAxon
Polarizability10.51 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
DarkChem[M+H]+125.77731661259
DarkChem[M-H]-122.13431661259
DeepCCS[M+H]+122.5430932474
DeepCCS[M-H]-119.24630932474
DeepCCS[M-2H]-156.10230932474
DeepCCS[M+Na]+131.16430932474
AllCCS[M+H]+129.232859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-122.232859911
AllCCS[M+Na-2H]-125.432859911
AllCCS[M+HCOO]-128.932859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
L-Aspartate-semialdehyde,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC=O1208.5Semi standard non polar33892256
L-Aspartate-semialdehyde,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC=O1227.6Standard non polar33892256
L-Aspartate-semialdehyde,1TMS,isomer #1C[Si](C)(C)OC(=O)[C@@H](N)CC=O2214.2Standard polar33892256
L-Aspartate-semialdehyde,1TMS,isomer #2C[Si](C)(C)OC=C[C@H](N)C(=O)O1342.6Semi standard non polar33892256
L-Aspartate-semialdehyde,1TMS,isomer #2C[Si](C)(C)OC=C[C@H](N)C(=O)O1243.8Standard non polar33892256
L-Aspartate-semialdehyde,1TMS,isomer #2C[Si](C)(C)OC=C[C@H](N)C(=O)O2536.2Standard polar33892256
L-Aspartate-semialdehyde,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC=O)C(=O)O1297.2Semi standard non polar33892256
L-Aspartate-semialdehyde,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC=O)C(=O)O1261.3Standard non polar33892256
L-Aspartate-semialdehyde,1TMS,isomer #3C[Si](C)(C)N[C@@H](CC=O)C(=O)O2102.4Standard polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #1C[Si](C)(C)OC=C[C@H](N)C(=O)O[Si](C)(C)C1380.5Semi standard non polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #1C[Si](C)(C)OC=C[C@H](N)C(=O)O[Si](C)(C)C1399.7Standard non polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #1C[Si](C)(C)OC=C[C@H](N)C(=O)O[Si](C)(C)C2005.0Standard polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC=O)C(=O)O[Si](C)(C)C1357.9Semi standard non polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC=O)C(=O)O[Si](C)(C)C1343.4Standard non polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #2C[Si](C)(C)N[C@@H](CC=O)C(=O)O[Si](C)(C)C1625.8Standard polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #3C[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C)C(=O)O1456.3Semi standard non polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #3C[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C)C(=O)O1431.0Standard non polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #3C[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C)C(=O)O1885.9Standard polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #4C[Si](C)(C)N([C@@H](CC=O)C(=O)O)[Si](C)(C)C1487.2Semi standard non polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #4C[Si](C)(C)N([C@@H](CC=O)C(=O)O)[Si](C)(C)C1391.8Standard non polar33892256
L-Aspartate-semialdehyde,2TMS,isomer #4C[Si](C)(C)N([C@@H](CC=O)C(=O)O)[Si](C)(C)C1814.0Standard polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #1C[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1504.2Semi standard non polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #1C[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1487.5Standard non polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #1C[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C)C(=O)O[Si](C)(C)C1612.8Standard polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC=O)N([Si](C)(C)C)[Si](C)(C)C1527.7Semi standard non polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC=O)N([Si](C)(C)C)[Si](C)(C)C1459.1Standard non polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #2C[Si](C)(C)OC(=O)[C@H](CC=O)N([Si](C)(C)C)[Si](C)(C)C1518.9Standard polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #3C[Si](C)(C)OC=C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1626.4Semi standard non polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #3C[Si](C)(C)OC=C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1543.9Standard non polar33892256
L-Aspartate-semialdehyde,3TMS,isomer #3C[Si](C)(C)OC=C[C@@H](C(=O)O)N([Si](C)(C)C)[Si](C)(C)C1782.6Standard polar33892256
L-Aspartate-semialdehyde,4TMS,isomer #1C[Si](C)(C)OC=C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1669.7Semi standard non polar33892256
L-Aspartate-semialdehyde,4TMS,isomer #1C[Si](C)(C)OC=C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1597.6Standard non polar33892256
L-Aspartate-semialdehyde,4TMS,isomer #1C[Si](C)(C)OC=C[C@@H](C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C1596.8Standard polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC=O1434.8Semi standard non polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC=O1432.1Standard non polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)[C@@H](N)CC=O2300.3Standard polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C[C@H](N)C(=O)O1563.4Semi standard non polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C[C@H](N)C(=O)O1473.3Standard non polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC=C[C@H](N)C(=O)O2634.1Standard polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC=O)C(=O)O1554.6Semi standard non polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC=O)C(=O)O1485.5Standard non polar33892256
L-Aspartate-semialdehyde,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](CC=O)C(=O)O2114.2Standard polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1790.8Semi standard non polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C1822.2Standard non polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@H](N)C(=O)O[Si](C)(C)C(C)(C)C2162.7Standard polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC=O)C(=O)O[Si](C)(C)C(C)(C)C1776.7Semi standard non polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC=O)C(=O)O[Si](C)(C)C(C)(C)C1767.5Standard non polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N[C@@H](CC=O)C(=O)O[Si](C)(C)C(C)(C)C1840.8Standard polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C(C)(C)C)C(=O)O1910.3Semi standard non polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C(C)(C)C)C(=O)O1861.7Standard non polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C(C)(C)C)C(=O)O2054.0Standard polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CC=O)C(=O)O)[Si](C)(C)C(C)(C)C1942.1Semi standard non polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CC=O)C(=O)O)[Si](C)(C)C(C)(C)C1822.9Standard non polar33892256
L-Aspartate-semialdehyde,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N([C@@H](CC=O)C(=O)O)[Si](C)(C)C(C)(C)C1929.5Standard polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2107.7Semi standard non polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2115.4Standard non polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)N[C@@H](C=CO[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C1984.7Standard polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2171.9Semi standard non polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2081.5Standard non polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC(=O)[C@H](CC=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1901.5Standard polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2235.2Semi standard non polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2171.7Standard non polar33892256
L-Aspartate-semialdehyde,3TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC=C[C@@H](C(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2086.1Standard polar33892256
L-Aspartate-semialdehyde,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2486.1Semi standard non polar33892256
L-Aspartate-semialdehyde,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2377.5Standard non polar33892256
L-Aspartate-semialdehyde,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC=C[C@@H](C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2034.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartate-semialdehyde GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-fc95883465b06fe77fa12016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartate-semialdehyde GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9600000000-4dda3f4e4df10c3a920a2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - L-Aspartate-semialdehyde 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 - L-Aspartate-semialdehyde 10V, Positive-QTOFsplash10-0v4i-9800000000-aa44dbab9da69646c9842015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 20V, Positive-QTOFsplash10-00di-9000000000-58be73453302ce4f7f092015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 40V, Positive-QTOFsplash10-0006-9000000000-e345870892ec8efb1aba2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 10V, Negative-QTOFsplash10-014i-6900000000-90fc00407b5ac2f292702015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 20V, Negative-QTOFsplash10-01ba-9200000000-ede87ec86d1914862daf2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 40V, Negative-QTOFsplash10-006x-9000000000-e694b3a8f6038d7455c12015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 10V, Positive-QTOFsplash10-00di-9000000000-0b28596cb97f2d4d7a7d2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 20V, Positive-QTOFsplash10-00dl-9000000000-7a12e06c4c34bc2264412021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 40V, Positive-QTOFsplash10-0006-9000000000-988ff2b32628477425d62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 10V, Negative-QTOFsplash10-0002-9200000000-c88e1a6c26d62b815d482021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 20V, Negative-QTOFsplash10-00di-9000000000-f667b7d456d3acb3e0f42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - L-Aspartate-semialdehyde 40V, Negative-QTOFsplash10-0006-9000000000-ede149a9baa3d7f48cdb2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB028891
KNApSAcK IDC00007469
Chemspider ID388372
KEGG Compound IDC00441
BioCyc IDL-ASPARTATE-SEMIALDEHYDE
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound439235
PDB IDNot Available
ChEBI ID18051
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