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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:56:18 UTC

Update Date

2021-09-26 23:02:31 UTC

HMDB ID

HMDB0250830

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Daglutril

Description

Daglutril belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Based on a literature review a significant number of articles have been published on Daglutril. This compound has been identified in human blood as reported by (PMID: 31557052 ). Daglutril is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Daglutril 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

  Mrv1652309112109562D          

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 37 39  1  0  0  0  0
M  END

HMDB0250830
     RDKit          3D
Daglutril
 77 80  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652309112109562D          

 39 42  0  0  0  0            999 V2000
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    0.7424   -9.5213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4182   -8.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4060   -8.7257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996  -10.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662  -10.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757  -11.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766  -11.5446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250830

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C(CCC1=CC=CC=C1)CC1(CCCC1)C(=O)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)

> <INCHI_KEY>
XMQODGUTLZXUGZ-UHFFFAOYSA-N

> <FORMULA>
C31H38N2O6

> <MOLECULAR_WEIGHT>
534.653

> <EXACT_MASS>
534.272986952

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.022377571870464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-{1-[3-ethoxy-3-oxo-2-(2-phenylethyl)propyl]cyclopentaneamido}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
5.0066087910000014

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.6164550825678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.876837915004143

> <JCHEM_PKA_STRONGEST_BASIC>
-0.054832907020360144

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
145.93970000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{1-[3-ethoxy-3-oxo-2-(2-phenylethyl)propyl]cyclopentaneamido}-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250830
     RDKit          3D
Daglutril
 77 80  0  0  0  0  0  0  0  0999 V2000
   -2.7825   -1.5723    5.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -1.5728    3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -0.5365    2.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -0.3437    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -1.1679    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.7868    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    1.0523   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    1.3999    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047    1.6767   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    2.9352   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    3.1644   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1277    2.1496   -2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365    0.8760   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121    0.6386   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    0.8829    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.1015   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.4381    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.6362    0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.4000   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    0.0541   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -0.1975    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    0.9368    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    0.7188    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351    1.3652    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493    1.2946    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    0.5790    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264   -0.0699   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    0.0075   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -0.7188   -1.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -1.7144   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -1.2173   -3.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -0.0338   -3.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -2.0725   -4.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.5492   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9894   -2.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -1.5040    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -2.4107   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.5287   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -0.1191   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -2.6374    5.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.1165    4.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -1.0647    5.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136   -1.4735    4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -2.5445    3.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    1.6906    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.1969   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    1.9792   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    0.6290    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    2.3103    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078    3.7527   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040    4.1819   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8388    2.4036   -3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662    0.0744   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116   -0.3369   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.0204    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.8786    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.3898   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.1789   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -1.1900    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -0.0666    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.8663    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    1.0881    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707    1.9462    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110    1.8018    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5184    0.5164   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -0.6261   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -2.5094   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -2.2057   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436   -2.7372   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.8572    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -1.7547    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -3.1287   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -3.0332   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -1.5570   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -1.8657   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.6124   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    0.1946   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 16 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 14  9  1  0
 39 16  1  0
 34 20  1  0
 28 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  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      -3.165  -5.740   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.165  -7.280   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.832  -8.050   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.832  -9.590   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.165 -10.360   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.498 -10.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.836  -9.590   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.836  -8.050   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.169  -7.280   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.169  -5.740   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.503  -4.970   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.837  -5.740   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.837  -7.280   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.503  -8.050   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.498 -11.900   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.832 -12.670   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.976 -13.701   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.310 -12.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.990 -11.424   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.458 -11.263   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.926 -13.916   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.553 -15.323   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       0.605 -13.755   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       1.510 -15.001   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.026 -14.726   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.185 -15.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.116 -17.278   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.523 -17.904   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.684 -19.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.438 -20.341   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.031 -19.714   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.870 -18.183   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.386 -17.773   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       0.781 -16.357   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.758 -16.288   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.373 -18.933   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.870 -20.390   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.381 -20.688   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -0.143 -21.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15    6   16                                                       
CONECT   16   15   17   20   21                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   16                                                       
CONECT   21   16   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   24   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0250830
HETATM    1  C1  UNL     1      -2.783  -1.572   5.101  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.529  -1.573   3.792  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.108  -0.537   2.962  1.00  0.00           O  
HETATM    4  C3  UNL     1      -3.617  -0.344   1.662  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.481  -1.168   1.286  1.00  0.00           O  
HETATM    6  C4  UNL     1      -3.086   0.787   0.894  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.985   1.052  -0.309  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.341   1.400   0.271  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.305   1.677  -0.845  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.432   2.935  -1.387  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.344   3.164  -2.389  1.00  0.00           C  
HETATM   12  C10 UNL     1      -8.128   2.150  -2.853  1.00  0.00           C  
HETATM   13  C11 UNL     1      -8.037   0.876  -2.345  1.00  0.00           C  
HETATM   14  C12 UNL     1      -7.112   0.639  -1.327  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.658   0.883   0.679  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.835  -0.102  -0.037  1.00  0.00           C  
HETATM   17  C15 UNL     1       0.561   0.438   0.048  1.00  0.00           C  
HETATM   18  O3  UNL     1       0.813   1.636   0.354  1.00  0.00           O  
HETATM   19  N1  UNL     1       1.656  -0.400  -0.217  1.00  0.00           N  
HETATM   20  C16 UNL     1       3.030   0.054  -0.150  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.598  -0.197   1.261  1.00  0.00           C  
HETATM   22  C18 UNL     1       4.557   0.937   1.609  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.880   0.719   0.976  1.00  0.00           C  
HETATM   24  C20 UNL     1       6.835   1.365   1.711  1.00  0.00           C  
HETATM   25  C21 UNL     1       8.149   1.295   1.306  1.00  0.00           C  
HETATM   26  C22 UNL     1       8.501   0.579   0.171  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.526  -0.070  -0.563  1.00  0.00           C  
HETATM   28  C24 UNL     1       6.233   0.008  -0.153  1.00  0.00           C  
HETATM   29  N2  UNL     1       5.345  -0.719  -1.035  1.00  0.00           N  
HETATM   30  C25 UNL     1       5.899  -1.714  -1.898  1.00  0.00           C  
HETATM   31  C26 UNL     1       6.312  -1.217  -3.224  1.00  0.00           C  
HETATM   32  O4  UNL     1       6.114  -0.034  -3.530  1.00  0.00           O  
HETATM   33  O5  UNL     1       6.914  -2.073  -4.110  1.00  0.00           O  
HETATM   34  C27 UNL     1       3.928  -0.549  -1.138  1.00  0.00           C  
HETATM   35  O6  UNL     1       3.470  -0.989  -2.220  1.00  0.00           O  
HETATM   36  C28 UNL     1      -0.816  -1.504   0.423  1.00  0.00           C  
HETATM   37  C29 UNL     1      -1.028  -2.411  -0.791  1.00  0.00           C  
HETATM   38  C30 UNL     1      -1.449  -1.529  -1.919  1.00  0.00           C  
HETATM   39  C31 UNL     1      -1.115  -0.119  -1.540  1.00  0.00           C  
HETATM   40  H1  UNL     1      -2.639  -2.637   5.414  1.00  0.00           H  
HETATM   41  H2  UNL     1      -1.763  -1.116   4.985  1.00  0.00           H  
HETATM   42  H3  UNL     1      -3.339  -1.065   5.904  1.00  0.00           H  
HETATM   43  H4  UNL     1      -4.614  -1.473   4.057  1.00  0.00           H  
HETATM   44  H5  UNL     1      -3.392  -2.544   3.272  1.00  0.00           H  
HETATM   45  H6  UNL     1      -3.341   1.691   1.557  1.00  0.00           H  
HETATM   46  H7  UNL     1      -4.120   0.197  -0.966  1.00  0.00           H  
HETATM   47  H8  UNL     1      -3.615   1.979  -0.796  1.00  0.00           H  
HETATM   48  H9  UNL     1      -5.805   0.629   0.876  1.00  0.00           H  
HETATM   49  H10 UNL     1      -5.265   2.310   0.925  1.00  0.00           H  
HETATM   50  H11 UNL     1      -5.808   3.753  -1.018  1.00  0.00           H  
HETATM   51  H12 UNL     1      -7.404   4.182  -2.784  1.00  0.00           H  
HETATM   52  H13 UNL     1      -8.839   2.404  -3.652  1.00  0.00           H  
HETATM   53  H14 UNL     1      -8.666   0.074  -2.720  1.00  0.00           H  
HETATM   54  H15 UNL     1      -7.012  -0.337  -0.904  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.162   1.020   1.696  1.00  0.00           H  
HETATM   56  H17 UNL     1      -1.453   1.879   0.183  1.00  0.00           H  
HETATM   57  H18 UNL     1       1.504  -1.390  -0.481  1.00  0.00           H  
HETATM   58  H19 UNL     1       2.985   1.179  -0.186  1.00  0.00           H  
HETATM   59  H20 UNL     1       4.020  -1.190   1.385  1.00  0.00           H  
HETATM   60  H21 UNL     1       2.722  -0.067   1.935  1.00  0.00           H  
HETATM   61  H22 UNL     1       4.119   1.866   1.194  1.00  0.00           H  
HETATM   62  H23 UNL     1       4.647   1.088   2.707  1.00  0.00           H  
HETATM   63  H24 UNL     1       6.571   1.946   2.617  1.00  0.00           H  
HETATM   64  H25 UNL     1       8.911   1.802   1.882  1.00  0.00           H  
HETATM   65  H26 UNL     1       9.518   0.516  -0.150  1.00  0.00           H  
HETATM   66  H27 UNL     1       7.759  -0.626  -1.450  1.00  0.00           H  
HETATM   67  H28 UNL     1       5.123  -2.509  -2.140  1.00  0.00           H  
HETATM   68  H29 UNL     1       6.778  -2.206  -1.434  1.00  0.00           H  
HETATM   69  H30 UNL     1       7.644  -2.737  -3.876  1.00  0.00           H  
HETATM   70  H31 UNL     1       0.138  -1.857   0.882  1.00  0.00           H  
HETATM   71  H32 UNL     1      -1.570  -1.755   1.213  1.00  0.00           H  
HETATM   72  H33 UNL     1      -1.877  -3.129  -0.596  1.00  0.00           H  
HETATM   73  H34 UNL     1      -0.155  -3.033  -1.030  1.00  0.00           H  
HETATM   74  H35 UNL     1      -2.565  -1.557  -2.096  1.00  0.00           H  
HETATM   75  H36 UNL     1      -1.005  -1.866  -2.867  1.00  0.00           H  
HETATM   76  H37 UNL     1      -1.923   0.612  -1.813  1.00  0.00           H  
HETATM   77  H38 UNL     1      -0.244   0.195  -2.149  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3   43   44
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7   15   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   10   14
CONECT   10   11   50
CONECT   11   12   12   51
CONECT   12   13   52
CONECT   13   14   14   53
CONECT   14   54
CONECT   15   16   55   56
CONECT   16   17   36   39
CONECT   17   18   18   19
CONECT   19   20   57
CONECT   20   21   34   58
CONECT   21   22   59   60
CONECT   22   23   61   62
CONECT   23   24   24   28
CONECT   24   25   63
CONECT   25   26   26   64
CONECT   26   27   65
CONECT   27   28   28   66
CONECT   28   29
CONECT   29   30   34
CONECT   30   31   67   68
CONECT   31   32   32   33
CONECT   33   69
CONECT   34   35   35
CONECT   36   37   70   71
CONECT   37   38   72   73
CONECT   38   39   74   75
CONECT   39   76   77
END

HMDB0250830
     RDKit          3D
Daglutril
 77 80  0  0  0  0  0  0  0  0999 V2000
   -2.7825   -1.5723    5.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -1.5728    3.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1077   -0.5365    2.9623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166   -0.3437    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4810   -1.1679    1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859    0.7868    0.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9848    1.0523   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3412    1.3999    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3047    1.6767   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322    2.9352   -1.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    3.1644   -2.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1277    2.1496   -2.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0365    0.8760   -2.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121    0.6386   -1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6580    0.8829    0.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -0.1015   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.4381    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.6362    0.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -0.4000   -0.2172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0297    0.0541   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976   -0.1975    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    0.9368    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801    0.7188    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351    1.3652    1.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493    1.2946    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5012    0.5790    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5264   -0.0699   -0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    0.0075   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445   -0.7188   -1.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8990   -1.7144   -1.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123   -1.2173   -3.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1138   -0.0338   -3.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9144   -2.0725   -4.1104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.5492   -1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -0.9894   -2.2203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161   -1.5040    0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0281   -2.4107   -0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4489   -1.5287   -1.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -0.1191   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -2.6374    5.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -1.1165    4.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393   -1.0647    5.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6136   -1.4735    4.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922   -2.5445    3.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3411    1.6906    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    0.1969   -0.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    1.9792   -0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8049    0.6290    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649    2.3103    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8078    3.7527   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4040    4.1819   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8388    2.4036   -3.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6662    0.0744   -2.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0116   -0.3369   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622    1.0204    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    1.8786    0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -1.3898   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9846    1.1789   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0204   -1.1900    1.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -0.0666    1.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.8663    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    1.0881    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5707    1.9462    2.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9110    1.8018    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5184    0.5164   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7590   -0.6261   -1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -2.5094   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780   -2.2057   -1.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436   -2.7372   -3.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378   -1.8572    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -1.7547    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -3.1287   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1546   -3.0332   -1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5647   -1.5570   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052   -1.8657   -2.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.6124   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2443    0.1946   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  6 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 29 34  1  0
 34 35  2  0
 16 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 14  9  1  0
 39 16  1  0
 34 20  1  0
 28 23  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
 10 50  1  0
 11 51  1  0
 12 52  1  0
 13 53  1  0
 14 54  1  0
 15 55  1  0
 15 56  1  0
 19 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 22 61  1  0
 22 62  1  0
 24 63  1  0
 25 64  1  0
 26 65  1  0
 27 66  1  0
 30 67  1  0
 30 68  1  0
 33 69  1  0
 36 70  1  0
 36 71  1  0
 37 72  1  0
 37 73  1  0
 38 74  1  0
 38 75  1  0
 39 76  1  0
 39 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈N₂O₆

Average Molecular Weight

534.653

Monoisotopic Molecular Weight

534.272986952

IUPAC Name

2-(3-{1-[3-ethoxy-3-oxo-2-(2-phenylethyl)propyl]cyclopentaneamido}-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid

Traditional Name

(3-{1-[3-ethoxy-3-oxo-2-(2-phenylethyl)propyl]cyclopentaneamido}-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetic acid

CAS Registry Number

Not Available

SMILES

CCOC(=O)C(CCC1=CC=CC=C1)CC1(CCCC1)C(=O)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O

InChI Identifier

InChI=1S/C31H38N2O6/c1-2-39-29(37)24(15-14-22-10-4-3-5-11-22)20-31(18-8-9-19-31)30(38)32-25-17-16-23-12-6-7-13-26(23)33(28(25)36)21-27(34)35/h3-7,10-13,24-25H,2,8-9,14-21H2,1H3,(H,32,38)(H,34,35)

InChI Key

XMQODGUTLZXUGZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Benzazepine
Azepine
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Fatty amide
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Carboxylic acid
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
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 (HMDB: HMDB0250830)

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	4.02	ALOGPS
logP	5.01	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	-0.055	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	113.01 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	145.94 m³·mol⁻¹	ChemAxon
Polarizability	58.02 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	218.17	30932474
DeepCCS	[M-H]-	215.775	30932474
DeepCCS	[M-2H]-	248.658	30932474
DeepCCS	[M+Na]+	224.083	30932474
AllCCS	[M+H]+	226.5	32859911
AllCCS	[M+H-H2O]+	225.1	32859911
AllCCS	[M+NH4]+	227.8	32859911
AllCCS	[M+Na]+	228.2	32859911
AllCCS	[M-H]-	216.4	32859911
AllCCS	[M+Na-2H]-	218.5	32859911
AllCCS	[M+HCOO]-	221.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Daglutril	CCOC(=O)C(CCC1=CC=CC=C1)CC1(CCCC1)C(=O)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O	5667.4	Standard polar	33892256
Daglutril	CCOC(=O)C(CCC1=CC=CC=C1)CC1(CCCC1)C(=O)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O	3116.3	Standard non polar	33892256
Daglutril	CCOC(=O)C(CCC1=CC=CC=C1)CC1(CCCC1)C(=O)NC1CCC2=CC=CC=C2N(CC(O)=O)C1=O	4085.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Daglutril,2TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)CC1(C(=O)N(C2CCC3=CC=CC=C3N(CC(=O)O[Si](C)(C)C)C2=O)[Si](C)(C)C)CCCC1	4018.9	Semi standard non polar	33892256
Daglutril,2TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)CC1(C(=O)N(C2CCC3=CC=CC=C3N(CC(=O)O[Si](C)(C)C)C2=O)[Si](C)(C)C)CCCC1	3813.0	Standard non polar	33892256
Daglutril,2TMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)CC1(C(=O)N(C2CCC3=CC=CC=C3N(CC(=O)O[Si](C)(C)C)C2=O)[Si](C)(C)C)CCCC1	5053.3	Standard polar	33892256
Daglutril,2TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)CC1(C(=O)N(C2CCC3=CC=CC=C3N(CC(=O)O[Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C)CCCC1	4427.0	Semi standard non polar	33892256
Daglutril,2TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)CC1(C(=O)N(C2CCC3=CC=CC=C3N(CC(=O)O[Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C)CCCC1	4192.2	Standard non polar	33892256
Daglutril,2TBDMS,isomer #1	CCOC(=O)C(CCC1=CC=CC=C1)CC1(C(=O)N(C2CCC3=CC=CC=C3N(CC(=O)O[Si](C)(C)C(C)(C)C)C2=O)[Si](C)(C)C(C)(C)C)CCCC1	5110.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Daglutril GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daglutril GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daglutril GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Daglutril GC-MS (TBDMS_1_2) - 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 - Daglutril 10V, Positive-QTOF	splash10-000i-0040190000-dd720abd78dc8c4a8ea7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daglutril 20V, Positive-QTOF	splash10-00kr-2758490000-5844db660c14774eaf38	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daglutril 40V, Positive-QTOF	splash10-017i-4980210000-e8d8a02f0ab73e5d2322	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daglutril 10V, Negative-QTOF	splash10-001i-0000090000-df22b2980444d73284df	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daglutril 20V, Negative-QTOF	splash10-001i-1320390000-72f9bf7c72623f4747cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Daglutril 40V, Negative-QTOF	splash10-0uxu-5476920000-5793f5588153483d5f96	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

9715867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11541088

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 Daglutril (HMDB0250830)

MOL for HMDB0250830 (Daglutril)

3D MOL for HMDB0250830 (Daglutril)

3D SDF for HMDB0250830 (Daglutril)

3D-SDF for HMDB0250830 (Daglutril)

PDB for HMDB0250830 (Daglutril)

3D PDB for HMDB0250830 (Daglutril)

SMILES for HMDB0250830 (Daglutril)

INCHI for HMDB0250830 (Daglutril)

Structure for HMDB0250830 (Daglutril)

3D Structure for HMDB0250830 (Daglutril)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra