Hmdb loader

Showing metabocard for Alanyl-Aspartic acid (HMDB0304774)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 12:19:30 UTC
Update Date2021-09-24 12:19:30 UTC
HMDB IDHMDB0304774
Secondary Accession NumbersNone
Metabolite Identification
Common NameAlanyl-Aspartic acid
DescriptionAlanylaspartic acid, also known as alanylaspartate or ala-asp, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Alanylaspartic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304774 (Alanyl-Aspartic acid)


  Mrv1652304032018422D          

 14 13  0  0  0  0            999 V2000
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  4  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0304774 (Alanyl-Aspartic acid)

HMDB0304774
     RDKit          3D
Alanyl-Aspartic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.9008    0.7532    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -0.3492    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -1.5315    0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -0.0272   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    0.2133   -1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    0.0645   -1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -0.1311   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    1.0426   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.0151    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.2100    1.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    2.0128    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.3967   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -2.0503   -1.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.9373    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    1.4341    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    1.3179    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    0.2736    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.5760    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -1.3922   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -1.6917    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.4205   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.1024    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.9916   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    0.9364   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    1.6554    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.0085   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 14 26  1  0
M  END
Download

3D SDF for HMDB0304774 (Alanyl-Aspartic acid)


  Mrv1652304032018422D          

 14 13  0  0  0  0            999 V2000
   -0.6039    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  4  0  0  0
  9  6  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304774

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)

> <INCHI_KEY>
XAEWTDMGFGHWFK-UHFFFAOYSA-N

> <FORMULA>
C7H12N2O5

> <MOLECULAR_WEIGHT>
204.1806

> <EXACT_MASS>
204.074621504

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
18.576567815989232

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

> <ALOGPS_LOGP>
-3.41

> <JCHEM_LOGP>
-3.486759708849967

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.920955798331712

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0826561188588744

> <JCHEM_PKA_STRONGEST_BASIC>
9.569687151939739

> <JCHEM_POLAR_SURFACE_AREA>
133.20999999999998

> <JCHEM_REFRACTIVITY>
44.351800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0304774 (Alanyl-Aspartic acid)

HMDB0304774
     RDKit          3D
Alanyl-Aspartic acid
 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.9008    0.7532    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -0.3492    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8417   -1.5315    0.4137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199   -0.0272   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3129    0.2133   -1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953    0.0645   -1.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -0.1311   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    1.0426   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.0151    0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    0.2100    1.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    2.0128    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6456   -1.3967   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2397   -2.0503   -1.5628 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.9373    0.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107    1.4341    1.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    1.3179    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    0.2736    1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2720   -0.5760    1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873   -1.3922   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3343   -1.6917    1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.4205   -2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.1024    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698    1.9916   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    0.9364   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9584    1.6554    0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.0085   -0.2953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  2  3
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
 11 25  1  0
 14 26  1  0
M  END
Download

PDB for HMDB0304774 (Alanyl-Aspartic acid)

HEADER    PROTEIN                                 03-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-APR-20         0                                  
HETATM    1  C   UNK     0      -1.127   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127   3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.461   2.310   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       0.206   0.770   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       5.541   0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.207  -1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.540   3.080   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.206  -2.310   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4    5                                                       
CONECT    3    1    6    8                                                  
CONECT    4    2    7    9                                                  
CONECT    5    2   10   11                                                  
CONECT    6    3    9   12                                                  
CONECT    7    4   13   14                                                  
CONECT    8    3                                                            
CONECT    9    4    6                                                       
CONECT   10    5                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
Download

3D PDB for HMDB0304774 (Alanyl-Aspartic acid)

COMPND    HMDB0304774
HETATM    1  C1  UNL     1      -2.901   0.753   1.086  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.013  -0.349   0.556  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.842  -1.531   0.414  1.00  0.00           N  
HETATM    4  C3  UNL     1      -1.420  -0.027  -0.749  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.313   0.213  -1.817  1.00  0.00           O  
HETATM    6  N2  UNL     1      -0.195   0.065  -1.047  1.00  0.00           N  
HETATM    7  C4  UNL     1       0.939  -0.131  -0.150  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.846   1.043  -0.439  1.00  0.00           C  
HETATM    9  C6  UNL     1       3.026   1.015   0.413  1.00  0.00           C  
HETATM   10  O2  UNL     1       3.283   0.210   1.338  1.00  0.00           O  
HETATM   11  O3  UNL     1       3.996   2.013   0.169  1.00  0.00           O  
HETATM   12  C7  UNL     1       1.646  -1.397  -0.539  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.240  -2.050  -1.563  1.00  0.00           O  
HETATM   14  O5  UNL     1       2.717  -1.937   0.120  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.311   1.434   1.734  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.400   1.318   0.271  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.650   0.274   1.750  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.272  -0.576   1.347  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.487  -1.392  -0.396  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.334  -1.692   1.317  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.186  -0.420  -2.608  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.648  -0.102   0.905  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.270   1.992  -0.367  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.113   0.936  -1.535  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.958   1.655   0.087  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.640  -2.009  -0.295  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20
CONECT    4    5    6    6
CONECT    5   21
CONECT    6    7
CONECT    7    8   12   22
CONECT    8    9   23   24
CONECT    9   10   10   11
CONECT   11   25
CONECT   12   13   13   14
CONECT   14   26
END
Download

SMILES for HMDB0304774 (Alanyl-Aspartic acid)

CC(N)C(O)=NC(CC(O)=O)C(O)=O
Download

INCHI for HMDB0304774 (Alanyl-Aspartic acid)

InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
AlanylaspartateGenerator
Ala-aspMeSH
a-D DipeptideHMDB
AD dipeptideHMDB
Alanine aspartate dipeptideHMDB
Alanine-aspartate dipeptideHMDB
L-Alanyl-L-aspartateHMDB
Alanylaspartic acidMeSH, HMDB
Alanyl-aspartateGenerator
Chemical FormulaC7H12N2O5
Average Molecular Weight204.1806
Monoisotopic Molecular Weight204.074621504
IUPAC Name2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid
Traditional Name2-[(2-amino-1-hydroxypropylidene)amino]butanedioic acid
CAS Registry NumberNot Available
SMILES
CC(N)C(O)=NC(CC(O)=O)C(O)=O
InChI Identifier
InChI=1S/C7H12N2O5/c1-3(8)6(12)9-4(7(13)14)2-5(10)11/h3-4H,2,8H2,1H3,(H,9,12)(H,10,11)(H,13,14)
InChI KeyXAEWTDMGFGHWFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentDipeptides
Alternative Parents
Substituents
  • Alpha-dipeptide
  • Aspartic acid or derivatives
  • N-acyl-alpha-amino acid
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid amide
  • Alanine or derivatives
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Fatty acid
  • Amino acid or derivatives
  • Carboxamide group
  • Amino acid
  • Secondary carboxylic acid amide
  • Carboxylic acid
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Primary amine
  • Amine
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
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-3.5ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.08ChemAxon
pKa (Strongest Basic)9.57ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area133.21 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity44.35 m³·mol⁻¹ChemAxon
Polarizability18.58 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
AllCCS[M+H]+145.9732859911
AllCCS[M+H-H2O]+142.43332859911
AllCCS[M+Na]+150.20132859911
AllCCS[M+NH4]+149.25632859911
AllCCS[M-H]-140.36732859911
AllCCS[M+Na-2H]-141.44832859911
AllCCS[M+HCOO]-142.70832859911
DeepCCS[M+H]+139.31330932474
DeepCCS[M-H]-135.48530932474
DeepCCS[M-2H]-172.89330932474
DeepCCS[M+Na]+148.43230932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Alanyl-Aspartic acid,4TMS,isomer #1CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1951.1Semi standard non polar33892256
Alanyl-Aspartic acid,4TMS,isomer #1CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C1978.6Standard non polar33892256
Alanyl-Aspartic acid,4TMS,isomer #1CC(N[Si](C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C2268.5Standard polar33892256
Alanyl-Aspartic acid,4TMS,isomer #2CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2138.8Semi standard non polar33892256
Alanyl-Aspartic acid,4TMS,isomer #2CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2085.5Standard non polar33892256
Alanyl-Aspartic acid,4TMS,isomer #2CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2521.5Standard polar33892256
Alanyl-Aspartic acid,4TMS,isomer #3CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2152.7Semi standard non polar33892256
Alanyl-Aspartic acid,4TMS,isomer #3CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2062.7Standard non polar33892256
Alanyl-Aspartic acid,4TMS,isomer #3CC(C(=NC(CC(=O)O)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2396.2Standard polar33892256
Alanyl-Aspartic acid,4TMS,isomer #4CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2191.5Semi standard non polar33892256
Alanyl-Aspartic acid,4TMS,isomer #4CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2077.3Standard non polar33892256
Alanyl-Aspartic acid,4TMS,isomer #4CC(C(O)=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2538.2Standard polar33892256
Alanyl-Aspartic acid,5TMS,isomer #1CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2152.2Semi standard non polar33892256
Alanyl-Aspartic acid,5TMS,isomer #1CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2094.9Standard non polar33892256
Alanyl-Aspartic acid,5TMS,isomer #1CC(C(=NC(CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C2190.8Standard polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2741.4Semi standard non polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2652.7Standard non polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #1CC(N[Si](C)(C)C(C)(C)C)C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C2698.0Standard polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #2CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2963.0Semi standard non polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #2CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2741.9Standard non polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #2CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C2817.9Standard polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #3CC(C(=NC(CC(=O)O)C(=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)C2962.8Semi standard non polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #3CC(C(=NC(CC(=O)O)C(=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)C2739.1Standard non polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #3CC(C(=NC(CC(=O)O)C(=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)C2715.9Standard polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #4CC(C(O)=NC(CC(=O)O[Si](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)C2951.6Semi standard non polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #4CC(C(O)=NC(CC(=O)O[Si](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)C2819.6Standard non polar33892256
Alanyl-Aspartic acid,4TBDMS,isomer #4CC(C(O)=NC(CC(=O)O[Si](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)C2879.0Standard polar33892256
Alanyl-Aspartic acid,5TBDMS,isomer #1CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=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)C3183.3Semi standard non polar33892256
Alanyl-Aspartic acid,5TBDMS,isomer #1CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=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)C2932.8Standard non polar33892256
Alanyl-Aspartic acid,5TBDMS,isomer #1CC(C(=NC(CC(=O)O[Si](C)(C)C(C)(C)C)C(=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)C2685.0Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Alanyl-Aspartic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9400000000-a4645db11cca89a7b13c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Alanyl-Aspartic acid GC-MS (2 TMS) - 70eV, Positivesplash10-006x-9321000000-a92bab636849a986d9062017-10-06Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 10V, Positive-QTOFsplash10-052r-2910000000-26da6ef8cd18d43f39f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 20V, Positive-QTOFsplash10-0006-9200000000-9ed71ca87b6ca53064802017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 40V, Positive-QTOFsplash10-007c-9100000000-633755f8d3bc242adb942017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 10V, Negative-QTOFsplash10-0zfr-0960000000-4ac049ead5341e290d562017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 20V, Negative-QTOFsplash10-052r-3910000000-bb79e10db575846c84542017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 40V, Negative-QTOFsplash10-0079-9300000000-d71a6e45b4cf20222d832017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 10V, Positive-QTOFsplash10-0a59-2950000000-8314a208736ef7caa11b2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 20V, Positive-QTOFsplash10-014i-4900000000-9231a841d8bc762d98c92021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 40V, Positive-QTOFsplash10-01p6-9000000000-9eeb8c5fa94b320c1d282021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 10V, Negative-QTOFsplash10-001i-2900000000-b7ca3afa529db999330e2021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 20V, Negative-QTOFsplash10-001r-7900000000-3cd93b8b84d6c22da5412021-10-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Alanyl-Aspartic acid 40V, Negative-QTOFsplash10-000f-9000000000-526475ed170c1b024e752021-10-22Wishart 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 IDFDB098187
KNApSAcK IDNot Available
Chemspider ID377195
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound426317
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available