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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:21:10 UTC

Update Date

2022-11-23 21:42:16 UTC

HMDB ID

HMDB0251075

Secondary Accession Numbers

None

Metabolite Identification

Common Name

acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin

Description

acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Based on a literature review very few articles have been published on acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112110212D          

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M  END

HMDB0251075
     RDKit          3D
Devd-amc
 80 81  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112110212D          

 45 46  0  0  0  0            999 V2000
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    5.8822    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    0.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7804    0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5238    1.6921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2937    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4220    0.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353    1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8070    2.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486    3.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203    4.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    4.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    4.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    1.6180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3469    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2186    2.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1168    1.8402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584    2.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    2.5811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6567    1.2475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2451    1.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251075

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(N)CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N5O12/c1-12(2)24(33-26(42)17(6-7-20(34)35)31-25(41)16(29)10-21(36)37)28(44)32-18(11-22(38)39)27(43)30-14-4-5-15-13(3)8-23(40)45-19(15)9-14/h4-5,8-9,12,16-18,24H,6-7,10-11,29H2,1-3H3,(H,30,43)(H,31,41)(H,32,44)(H,33,42)(H,34,35)(H,36,37)(H,38,39)

> <INCHI_KEY>
QBRZOFRRJLWXGM-UHFFFAOYSA-N

> <FORMULA>
C28H35N5O12

> <MOLECULAR_WEIGHT>
633.611

> <EXACT_MASS>
633.228221587

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.85217308153642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-amino-3-carboxypropanamido)-4-{[1-({2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.9501924349617856

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5584363376078523

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.005850056117071

> <JCHEM_PKA_STRONGEST_BASIC>
8.22533176498182

> <JCHEM_POLAR_SURFACE_AREA>
280.61999999999995

> <JCHEM_REFRACTIVITY>
152.29620000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-amino-3-carboxypropanamido)-4-{[1-({2-carboxy-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251075
     RDKit          3D
Devd-amc
 80 81  0  0  0  0  0  0  0  0999 V2000
    9.4070   -1.0380    2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336    0.2424    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    1.3029    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    2.4893    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128    3.4187    0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    2.6083    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    1.6385    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.8484   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.8371   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    1.1008   -0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    0.1941   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.0200   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5702   -0.8702   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.4237   -1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6413    1.5982    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    1.8518    2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5123    2.6998    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    2.2849   -0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937    3.9489    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469    5.0475   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6193   -4.2206   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -3.2019    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -0.3548    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -0.5383    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    0.4409    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -1.8895    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9152    1.1891    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7871    2.1061   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    1.3827   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    2.2364   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    0.7060   -3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    3.5010   -3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -1.1949   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -1.6571   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.9294    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -0.2276    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -2.1027    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -1.6708    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -3.9148    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -3.5459    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -4.4600    4.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412    0.1439   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644    2.8682    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8905    1.5070   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489    1.9754   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    3.6409   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    4.1878    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    6.3914   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.1842   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -4.0342   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -4.4297    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -5.1451   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.1729    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -3.8104    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -3.6709    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -1.1730    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.4859    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
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 11 12  2  0
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 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
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 37 38  2  0
 37 39  1  0
 21 40  1  0
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  9 43  2  0
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  1 46  1  0
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 42 76  1  0
 42 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.955  -1.405   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.518  -1.958   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.278  -3.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.159  -4.033   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.399  -5.554   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.357  -3.065   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.117  -1.544   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.680  -0.990   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.440   0.531   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.638   1.499   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.075   0.946   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.315  -0.575   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       4.273   1.914   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.710   1.361   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.950  -0.161   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.908   2.329   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.231   4.403   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.034   3.435   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.992   5.924   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       8.345   1.776   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       9.543   2.744   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.303   4.265   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.980   2.190   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.220   0.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.657   0.116   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.022  -0.299   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      12.178   3.159   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      13.615   2.605   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      13.854   1.084   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.813   3.573   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.573   5.095   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.771   6.063   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.531   7.584   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      14.094   8.137   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      16.729   8.552   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0      16.250   3.020   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      17.448   3.988   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      17.208   5.510   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.885   3.435   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.082   4.403   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.520   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      22.717   4.818   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      21.759   2.329   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      19.124   1.914   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    2    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   31   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

COMPND    HMDB0251075
HETATM    1  C1  UNL     1       9.407  -1.038   2.265  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.034   0.242   1.614  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.917   1.303   1.535  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.544   2.489   0.921  1.00  0.00           C  
HETATM    5  O1  UNL     1      10.413   3.419   0.887  1.00  0.00           O  
HETATM    6  O2  UNL     1       8.344   2.608   0.411  1.00  0.00           O  
HETATM    7  C5  UNL     1       7.454   1.639   0.453  1.00  0.00           C  
HETATM    8  C6  UNL     1       6.221   1.848  -0.104  1.00  0.00           C  
HETATM    9  C7  UNL     1       5.256   0.837  -0.074  1.00  0.00           C  
HETATM   10  N1  UNL     1       3.990   1.101  -0.641  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.952   0.194  -0.835  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.044  -1.020  -0.518  1.00  0.00           O  
HETATM   13  C9  UNL     1       1.649   0.670  -1.451  1.00  0.00           C  
HETATM   14  C10 UNL     1       1.930   1.370  -2.730  1.00  0.00           C  
HETATM   15  C11 UNL     1       0.606   1.810  -3.291  1.00  0.00           C  
HETATM   16  O4  UNL     1      -0.280   0.949  -3.551  1.00  0.00           O  
HETATM   17  O5  UNL     1       0.396   3.150  -3.506  1.00  0.00           O  
HETATM   18  N2  UNL     1       0.761  -0.448  -1.538  1.00  0.00           N  
HETATM   19  C12 UNL     1      -0.386  -0.585  -0.724  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.628   0.328   0.125  1.00  0.00           O  
HETATM   21  C13 UNL     1      -1.324  -1.750  -0.819  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.379  -1.560   0.192  1.00  0.00           N  
HETATM   23  C14 UNL     1      -3.570  -0.870  -0.122  1.00  0.00           C  
HETATM   24  O7  UNL     1      -3.699  -0.424  -1.303  1.00  0.00           O  
HETATM   25  C15 UNL     1      -4.625  -0.670   0.891  1.00  0.00           C  
HETATM   26  C16 UNL     1      -5.480  -1.882   1.073  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.828  -3.127   1.527  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.188  -3.084   2.846  1.00  0.00           C  
HETATM   29  O8  UNL     1      -4.191  -2.027   3.546  1.00  0.00           O  
HETATM   30  O9  UNL     1      -3.553  -4.191   3.385  1.00  0.00           O  
HETATM   31  N4  UNL     1      -5.564   0.341   0.321  1.00  0.00           N  
HETATM   32  C19 UNL     1      -5.641   1.598   0.967  1.00  0.00           C  
HETATM   33  O10 UNL     1      -4.937   1.852   2.005  1.00  0.00           O  
HETATM   34  C20 UNL     1      -6.512   2.700   0.518  1.00  0.00           C  
HETATM   35  N5  UNL     1      -7.217   2.285  -0.671  1.00  0.00           N  
HETATM   36  C21 UNL     1      -5.694   3.949   0.216  1.00  0.00           C  
HETATM   37  C22 UNL     1      -6.547   5.047  -0.228  1.00  0.00           C  
HETATM   38  O11 UNL     1      -7.808   4.938  -0.348  1.00  0.00           O  
HETATM   39  O12 UNL     1      -5.959   6.281  -0.539  1.00  0.00           O  
HETATM   40  C23 UNL     1      -0.656  -3.067  -0.727  1.00  0.00           C  
HETATM   41  C24 UNL     1      -1.619  -4.221  -0.817  1.00  0.00           C  
HETATM   42  C25 UNL     1       0.230  -3.202   0.494  1.00  0.00           C  
HETATM   43  C26 UNL     1       5.573  -0.355   0.520  1.00  0.00           C  
HETATM   44  C27 UNL     1       6.846  -0.538   1.082  1.00  0.00           C  
HETATM   45  C28 UNL     1       7.790   0.441   1.056  1.00  0.00           C  
HETATM   46  H1  UNL     1       9.461  -1.889   1.566  1.00  0.00           H  
HETATM   47  H2  UNL     1      10.415  -0.913   2.715  1.00  0.00           H  
HETATM   48  H3  UNL     1       8.676  -1.333   3.056  1.00  0.00           H  
HETATM   49  H4  UNL     1      10.915   1.189   1.965  1.00  0.00           H  
HETATM   50  H5  UNL     1       5.960   2.780  -0.575  1.00  0.00           H  
HETATM   51  H6  UNL     1       3.787   2.106  -0.964  1.00  0.00           H  
HETATM   52  H7  UNL     1       1.207   1.383  -0.692  1.00  0.00           H  
HETATM   53  H8  UNL     1       2.597   2.236  -2.595  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.372   0.706  -3.480  1.00  0.00           H  
HETATM   55  H10 UNL     1      -0.549   3.501  -3.392  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.971  -1.195  -2.237  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.856  -1.657  -1.799  1.00  0.00           H  
HETATM   58  H13 UNL     1      -2.252  -1.929   1.151  1.00  0.00           H  
HETATM   59  H14 UNL     1      -4.215  -0.228   1.797  1.00  0.00           H  
HETATM   60  H15 UNL     1      -5.932  -2.103   0.060  1.00  0.00           H  
HETATM   61  H16 UNL     1      -6.349  -1.671   1.737  1.00  0.00           H  
HETATM   62  H17 UNL     1      -5.644  -3.915   1.562  1.00  0.00           H  
HETATM   63  H18 UNL     1      -4.120  -3.546   0.761  1.00  0.00           H  
HETATM   64  H19 UNL     1      -3.822  -4.460   4.345  1.00  0.00           H  
HETATM   65  H20 UNL     1      -6.141   0.144  -0.510  1.00  0.00           H  
HETATM   66  H21 UNL     1      -7.264   2.868   1.313  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.890   1.507  -0.469  1.00  0.00           H  
HETATM   68  H23 UNL     1      -6.549   1.975  -1.386  1.00  0.00           H  
HETATM   69  H24 UNL     1      -5.029   3.641  -0.643  1.00  0.00           H  
HETATM   70  H25 UNL     1      -5.019   4.188   1.066  1.00  0.00           H  
HETATM   71  H26 UNL     1      -5.615   6.391  -1.506  1.00  0.00           H  
HETATM   72  H27 UNL     1       0.028  -3.184  -1.615  1.00  0.00           H  
HETATM   73  H28 UNL     1      -2.451  -4.034  -1.495  1.00  0.00           H  
HETATM   74  H29 UNL     1      -1.972  -4.430   0.231  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.073  -5.145  -1.171  1.00  0.00           H  
HETATM   76  H31 UNL     1       0.510  -2.173   0.797  1.00  0.00           H  
HETATM   77  H32 UNL     1       1.119  -3.810   0.244  1.00  0.00           H  
HETATM   78  H33 UNL     1      -0.282  -3.671   1.357  1.00  0.00           H  
HETATM   79  H34 UNL     1       4.870  -1.173   0.580  1.00  0.00           H  
HETATM   80  H35 UNL     1       7.064  -1.486   1.543  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3   45
CONECT    3    4   49
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    8   45
CONECT    8    9   50
CONECT    9   10   43   43
CONECT   10   11   51
CONECT   11   12   12   13
CONECT   13   14   18   52
CONECT   14   15   53   54
CONECT   15   16   16   17
CONECT   17   55
CONECT   18   19   56
CONECT   19   20   20   21
CONECT   21   22   40   57
CONECT   22   23   58
CONECT   23   24   24   25
CONECT   25   26   31   59
CONECT   26   27   60   61
CONECT   27   28   62   63
CONECT   28   29   29   30
CONECT   30   64
CONECT   31   32   65
CONECT   32   33   33   34
CONECT   34   35   36   66
CONECT   35   67   68
CONECT   36   37   69   70
CONECT   37   38   38   39
CONECT   39   71
CONECT   40   41   42   72
CONECT   41   73   74   75
CONECT   42   76   77   78
CONECT   43   44   79
CONECT   44   45   45   80
END

HMDB0251075
     RDKit          3D
Devd-amc
 80 81  0  0  0  0  0  0  0  0999 V2000
    9.4070   -1.0380    2.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336    0.2424    1.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9170    1.3029    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5437    2.4893    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4128    3.4187    0.8874 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3439    2.6083    0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4535    1.6385    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210    1.8484   -0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2555    0.8371   -0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9896    1.1008   -0.6414 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    0.1941   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -1.0200   -0.5181 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6489    0.6695   -1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9304    1.3700   -2.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6058    1.8095   -3.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798    0.9490   -3.5508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    3.1499   -3.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7606   -0.4480   -1.5383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3861   -0.5852   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    0.3276    0.1255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.7496   -0.8189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -1.5599    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.8702   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6988   -0.4237   -1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -0.6704    0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4797   -1.8820    1.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8280   -3.1269    1.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1876   -3.0842    2.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1912   -2.0269    3.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5526   -4.1910    3.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5637    0.3414    0.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.5982    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9365    1.8518    2.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5123    2.6998    0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    2.2849   -0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6937    3.9489    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469    5.0475   -0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8075    4.9384   -0.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9590    6.2807   -0.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6558   -3.0669   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6193   -4.2206   -0.8175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303   -3.2019    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5729   -0.3548    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8461   -0.5383    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7896    0.4409    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4614   -1.8895    1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4149   -0.9131    2.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6762   -1.3335    3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9152    1.1891    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9605    2.7797   -0.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    2.1061   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    1.3827   -0.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966    2.2364   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3716    0.7060   -3.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5492    3.5010   -3.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -1.1949   -2.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8555   -1.6571   -1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2516   -1.9294    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151   -0.2276    1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9316   -2.1027    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -1.6708    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6439   -3.9148    1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1204   -3.5459    0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -4.4600    4.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1412    0.1439   -0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2644    2.8682    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8905    1.5070   -0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5489    1.9754   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    3.6409   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    4.1878    1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152    6.3914   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276   -3.1842   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -4.0342   -1.4947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9724   -4.4297    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732   -5.1451   -1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5097   -2.1729    0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -3.8104    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816   -3.6709    1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699   -1.1730    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -1.4859    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 13 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 25 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 21 40  1  0
 40 41  1  0
 40 42  1  0
  9 43  2  0
 43 44  1  0
 44 45  2  0
 45  2  1  0
 45  7  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  8 50  1  0
 10 51  1  0
 13 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 18 56  1  0
 21 57  1  0
 22 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 30 64  1  0
 31 65  1  0
 34 66  1  0
 35 67  1  0
 35 68  1  0
 36 69  1  0
 36 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 41 74  1  0
 41 75  1  0
 42 76  1  0
 42 77  1  0
 42 78  1  0
 43 79  1  0
 44 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅N₅O₁₂

Average Molecular Weight

633.611

Monoisotopic Molecular Weight

633.228221587

IUPAC Name

4-(2-amino-3-carboxypropanamido)-4-{[1-({2-carboxy-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid

Traditional Name

4-(2-amino-3-carboxypropanamido)-4-{[1-({2-carboxy-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]ethyl}carbamoyl)-2-methylpropyl]carbamoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(N)CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2

InChI Identifier

InChI=1S/C28H35N5O12/c1-12(2)24(33-26(42)17(6-7-20(34)35)31-25(41)16(29)10-21(36)37)28(44)32-18(11-22(38)39)27(43)30-14-4-5-15-13(3)8-23(40)45-19(15)9-14/h4-5,8-9,12,16-18,24H,6-7,10-11,29H2,1-3H3,(H,30,43)(H,31,41)(H,32,44)(H,33,42)(H,34,35)(H,36,37)(H,38,39)

InChI Key

QBRZOFRRJLWXGM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Coumarin
Beta amino acid or derivatives
1-benzopyran
Benzopyran
Tricarboxylic acid or derivatives
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Amino acid
Lactone
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-4	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	280.62 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	152.3 m³·mol⁻¹	ChemAxon
Polarizability	61.85 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	233.019	30932474
DeepCCS	[M-H]-	231.145	30932474
DeepCCS	[M-2H]-	264.386	30932474
DeepCCS	[M+Na]+	238.759	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Devd-amc	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(N)CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	6333.4	Standard polar	33892256
Devd-amc	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(N)CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	3500.5	Standard non polar	33892256
Devd-amc	CC(C)C(NC(=O)C(CCC(O)=O)NC(=O)C(N)CC(O)=O)C(=O)NC(CC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2	5615.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Devd-amc,2TMS,isomer #25	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5240.3	Semi standard non polar	33892256
Devd-amc,2TMS,isomer #25	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4556.4	Standard non polar	33892256
Devd-amc,2TMS,isomer #25	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8715.2	Standard polar	33892256
Devd-amc,3TMS,isomer #20	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5057.5	Semi standard non polar	33892256
Devd-amc,3TMS,isomer #20	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4558.4	Standard non polar	33892256
Devd-amc,3TMS,isomer #20	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O[Si](C)(C)C)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8199.0	Standard polar	33892256
Devd-amc,3TMS,isomer #36	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5083.0	Semi standard non polar	33892256
Devd-amc,3TMS,isomer #36	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4555.7	Standard non polar	33892256
Devd-amc,3TMS,isomer #36	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8203.4	Standard polar	33892256
Devd-amc,3TMS,isomer #54	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5191.9	Semi standard non polar	33892256
Devd-amc,3TMS,isomer #54	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4614.3	Standard non polar	33892256
Devd-amc,3TMS,isomer #54	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(CC(=O)O)N[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7665.8	Standard polar	33892256
Devd-amc,3TMS,isomer #60	CC1=CC(=O)OC2=CC(N(C(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5022.6	Semi standard non polar	33892256
Devd-amc,3TMS,isomer #60	CC1=CC(=O)OC2=CC(N(C(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4516.1	Standard non polar	33892256
Devd-amc,3TMS,isomer #60	CC1=CC(=O)OC2=CC(N(C(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	8001.2	Standard polar	33892256
Devd-amc,3TMS,isomer #62	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	5095.2	Semi standard non polar	33892256
Devd-amc,3TMS,isomer #62	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	4575.5	Standard non polar	33892256
Devd-amc,3TMS,isomer #62	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)=CC=C12	7991.5	Standard polar	33892256
Devd-amc,2TBDMS,isomer #25	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5765.0	Semi standard non polar	33892256
Devd-amc,2TBDMS,isomer #25	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4831.0	Standard non polar	33892256
Devd-amc,2TBDMS,isomer #25	CC1=CC(=O)OC2=CC(NC(=O)C(CC(=O)O)N(C(=O)C(C(C)C)N(C(=O)C(CCC(=O)O)NC(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8220.4	Standard polar	33892256
Devd-amc,2TBDMS,isomer #27	CC1=CC(=O)OC2=CC(N(C(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CCC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	5669.1	Semi standard non polar	33892256
Devd-amc,2TBDMS,isomer #27	CC1=CC(=O)OC2=CC(N(C(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CCC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	4763.9	Standard non polar	33892256
Devd-amc,2TBDMS,isomer #27	CC1=CC(=O)OC2=CC(N(C(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(CCC(=O)O)N(C(=O)C(N)CC(=O)O)[Si](C)(C)C(C)(C)C)C(C)C)[Si](C)(C)C(C)(C)C)=CC=C12	8011.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin 10V, Positive-QTOF	splash10-014i-2358429000-c77118691f7b2e48d3c7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin 20V, Positive-QTOF	splash10-0g4i-1223192000-e31e40f5e1e5835c9f75	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin 40V, Positive-QTOF	splash10-0udi-4900010000-dde7afa2e4cb9d78433b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin 10V, Negative-QTOF	splash10-03l0-0100179000-66ca4a6858f1efd336e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin 20V, Negative-QTOF	splash10-00dl-1220290000-a635dd879842a210748b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin 40V, Negative-QTOF	splash10-0fk9-2911030000-f7ca8cb36e1bf2dd0471	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

156963341

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin (HMDB0251075)

MOL for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

3D MOL for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

3D SDF for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

3D-SDF for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

PDB for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

3D PDB for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

SMILES for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

INCHI for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

Structure for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

3D Structure for HMDB0251075 (acetyl-aspartyl-glutamyl-valyl-aspartyl-amino-4-methylcoumarin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra