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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:19:06 UTC

Update Date

2021-09-26 23:07:56 UTC

HMDB ID

HMDB0254134

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester

Description

4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester, also known as LM 985 hydrochloride or flavone acetic acid diethanolamine ester, belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one). Based on a literature review very few articles have been published on 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4h-1-benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester 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

  Mrv1652309112115192D          

 28 30  0  0  0  0            999 V2000
   -6.0815    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -0.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.1657    0.0000 C   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  1  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END

HMDB0254134
     RDKit          3D
4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.9978   -2.4482   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.4743   -2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.5481   -1.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    0.2341   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    1.4142   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -1.2927   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.5155    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.5506    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    0.6138    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -0.4343    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.9508    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    2.1314    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    2.9618    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    3.1448    3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.4774    3.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    1.6591    2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    0.9996    2.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    1.1233    3.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.1954    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.0534    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -0.7853   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.4609   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -2.2507   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -2.3681   -2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.6744   -2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -0.9055   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.7142    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.4765    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -2.2441   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342   -2.3597   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -3.4940   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.0100   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.8046   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -0.3916   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856    0.6125   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    2.0036   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    2.1387   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    1.2521    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -2.2395   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -1.6368   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.2817    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -0.1988    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    2.0877   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    2.7476    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    3.4412    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    3.7971    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    2.6158    4.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -0.2997    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -1.4114    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -2.7842   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.9646   -3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.7618   -3.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.3563   -1.6181 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 28 12  1  0
 28 16  2  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

  Mrv1652309112115192D          

 28 30  0  0  0  0            999 V2000
   -6.0815    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2713    0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7313   -0.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8114   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0308   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3009   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2207   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6806   -1.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9506   -2.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -3.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -3.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696   -2.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3996   -0.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798   -2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199   -2.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4798    0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    0.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0199    1.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899    0.1657    0.0000 C   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  1  0  0  0  0
  3  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254134

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOC(=O)CC1=CC=CC2=C1OC(=CC2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3

> <INCHI_KEY>
ZMLZQKCBYPEYMG-UHFFFAOYSA-N

> <FORMULA>
C23H25NO4

> <MOLECULAR_WEIGHT>
379.456

> <EXACT_MASS>
379.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.372927360800915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2-(4-oxo-2-phenyl-4H-chromen-8-yl)acetate

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.4832878756666665

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.598905816954456

> <JCHEM_PKA_STRONGEST_BASIC>
8.262058916355423

> <JCHEM_POLAR_SURFACE_AREA>
55.839999999999996

> <JCHEM_REFRACTIVITY>
110.5642

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(diethylamino)ethyl (4-oxo-2-phenylchromen-8-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254134
     RDKit          3D
4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.9978   -2.4482   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.4743   -2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.5481   -1.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    0.2341   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    1.4142   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -1.2927   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.5155    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.5506    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    0.6138    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -0.4343    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.9508    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    2.1314    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    2.9618    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    3.1448    3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.4774    3.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    1.6591    2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    0.9996    2.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    1.1233    3.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.1954    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.0534    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -0.7853   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.4609   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -2.2507   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -2.3681   -2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.6744   -2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -0.9055   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.7142    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.4765    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -2.2441   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342   -2.3597   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -3.4940   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.0100   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.8046   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -0.3916   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856    0.6125   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    2.0036   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    2.1387   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    1.2521    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -2.2395   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -1.6368   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.2817    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -0.1988    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    2.0877   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    2.7476    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    3.4412    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    3.7971    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    2.6158    4.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -0.2997    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -1.4114    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -2.7842   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.9646   -3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.7618   -3.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.3563   -1.6181 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 28 12  1  0
 28 16  2  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  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     -11.352   0.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.840   0.309   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.832  -0.855   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.848  -2.601   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.319  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.311  -1.728   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.799  -1.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.791  -2.601   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.295  -4.056   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.279  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.270  -3.474   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.775  -4.929   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.766  -6.093   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.746  -5.802   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.250  -4.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.242  -3.183   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.746  -1.728   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.258  -1.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.266  -2.601   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.762  -4.056   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.770  -5.220   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.762   0.018   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.754   1.182   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.258   2.638   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.770   2.929   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.779   1.764   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.274   0.309   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0254134
HETATM    1  C1  UNL     1      -4.998  -2.448  -2.002  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.936  -1.474  -2.442  1.00  0.00           C  
HETATM    3  N1  UNL     1      -3.603  -0.548  -1.316  1.00  0.00           N  
HETATM    4  C3  UNL     1      -4.744   0.234  -1.109  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.702   1.414  -0.219  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.979  -1.293  -0.298  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.654  -0.515   0.914  1.00  0.00           C  
HETATM    8  O1  UNL     1      -1.793   0.551   0.710  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.495   0.614   0.344  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.136  -0.434   0.139  1.00  0.00           O  
HETATM   11  C8  UNL     1       0.132   1.951   0.205  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.951   2.131   1.445  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.450   2.962   2.463  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.159   3.145   3.626  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.364   2.477   3.725  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.869   1.659   2.736  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.069   1.000   2.848  1.00  0.00           C  
HETATM   18  O3  UNL     1       4.754   1.123   3.873  1.00  0.00           O  
HETATM   19  C15 UNL     1       4.479   0.195   1.771  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.726   0.053   0.631  1.00  0.00           C  
HETATM   21  C17 UNL     1       4.159  -0.785  -0.495  1.00  0.00           C  
HETATM   22  C18 UNL     1       5.336  -1.461  -0.476  1.00  0.00           C  
HETATM   23  C19 UNL     1       5.728  -2.251  -1.576  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.955  -2.368  -2.689  1.00  0.00           C  
HETATM   25  C21 UNL     1       3.747  -1.674  -2.704  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.368  -0.905  -1.631  1.00  0.00           C  
HETATM   27  O4  UNL     1       2.583   0.714   0.593  1.00  0.00           O  
HETATM   28  C23 UNL     1       2.142   1.477   1.555  1.00  0.00           C  
HETATM   29  H1  UNL     1      -5.929  -2.244  -2.620  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.234  -2.360  -0.939  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.703  -3.494  -2.206  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.006  -2.010  -2.745  1.00  0.00           H  
HETATM   33  H5  UNL     1      -4.296  -0.805  -3.280  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.639  -0.392  -0.776  1.00  0.00           H  
HETATM   35  H7  UNL     1      -5.086   0.613  -2.133  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.783   2.004  -0.318  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.517   2.139  -0.594  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.017   1.252   0.836  1.00  0.00           H  
HETATM   39  H11 UNL     1      -3.495  -2.239  -0.006  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.958  -1.637  -0.708  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.125  -1.282   1.622  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.497  -0.199   1.556  1.00  0.00           H  
HETATM   43  H15 UNL     1       0.722   2.088  -0.692  1.00  0.00           H  
HETATM   44  H16 UNL     1      -0.648   2.748   0.190  1.00  0.00           H  
HETATM   45  H17 UNL     1      -0.509   3.441   2.270  1.00  0.00           H  
HETATM   46  H18 UNL     1       0.770   3.797   4.421  1.00  0.00           H  
HETATM   47  H19 UNL     1       2.924   2.616   4.628  1.00  0.00           H  
HETATM   48  H20 UNL     1       5.416  -0.300   1.898  1.00  0.00           H  
HETATM   49  H21 UNL     1       5.987  -1.411   0.386  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.678  -2.784  -1.543  1.00  0.00           H  
HETATM   51  H23 UNL     1       5.206  -2.965  -3.561  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.118  -1.762  -3.589  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.417  -0.356  -1.618  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4    6
CONECT    4    5   34   35
CONECT    5   36   37   38
CONECT    6    7   39   40
CONECT    7    8   41   42
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   43   44
CONECT   12   13   13   28
CONECT   13   14   45
CONECT   14   15   15   46
CONECT   15   16   47
CONECT   16   17   28   28
CONECT   17   18   18   19
CONECT   19   20   20   48
CONECT   20   21   27
CONECT   21   22   22   26
CONECT   22   23   49
CONECT   23   24   24   50
CONECT   24   25   51
CONECT   25   26   26   52
CONECT   26   53
CONECT   27   28
END

HMDB0254134
     RDKit          3D
4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester
 53 55  0  0  0  0  0  0  0  0999 V2000
   -4.9978   -2.4482   -2.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -1.4743   -2.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029   -0.5481   -1.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437    0.2341   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023    1.4142   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -1.2927   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6537   -0.5155    0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    0.5506    0.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    0.6138    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -0.4343    0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318    1.9508    0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9510    2.1314    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501    2.9618    2.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    3.1448    3.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    2.4774    3.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    1.6591    2.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0694    0.9996    2.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536    1.1233    3.8734 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    0.1954    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7260    0.0534    0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1585   -0.7853   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -1.4609   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7283   -2.2507   -1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -2.3681   -2.6892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7472   -1.6744   -2.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -0.9055   -1.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    0.7142    0.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.4765    1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9292   -2.2441   -2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342   -2.3597   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -3.4940   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -2.0100   -2.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2963   -0.8046   -3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -0.3916   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0856    0.6125   -2.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7827    2.0036   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5166    2.1387   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    1.2521    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4955   -2.2395   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9580   -1.6368   -0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1246   -1.2817    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4970   -0.1988    1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    2.0877   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    2.7476    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5093    3.4412    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701    3.7971    4.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    2.6158    4.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4163   -0.2997    1.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9865   -1.4114    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779   -2.7842   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.9646   -3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.7618   -3.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173   -0.3563   -1.6181 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  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 20 27  1  0
 27 28  1  0
 28 12  1  0
 28 16  2  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
 11 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 15 47  1  0
 19 48  1  0
 22 49  1  0
 23 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4H-1-Benzopyran-8-acetate, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester	Generator
2-(Diethylamino)ethyl 2-(4-oxo-2-phenyl-4H-chromen-8-yl)acetic acid	HMDB
LM 985 Hydrochloride	HMDB
Flavone acetic acid diethanolamine ester	HMDB
oxo-4-Phenyl-2,4,H-1-benzopyran-8-yl 2-diethylaminoethyl acetate HCL	HMDB

Chemical Formula

C₂₃H₂₅NO₄

Average Molecular Weight

379.456

Monoisotopic Molecular Weight

379.178358289

IUPAC Name

2-(diethylamino)ethyl 2-(4-oxo-2-phenyl-4H-chromen-8-yl)acetate

Traditional Name

2-(diethylamino)ethyl (4-oxo-2-phenylchromen-8-yl)acetate

CAS Registry Number

Not Available

SMILES

CCN(CC)CCOC(=O)CC1=CC=CC2=C1OC(=CC2=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H25NO4/c1-3-24(4-2)13-14-27-22(26)15-18-11-8-12-19-20(25)16-21(28-23(18)19)17-9-6-5-7-10-17/h5-12,16H,3-4,13-15H2,1-2H3

InChI Key

ZMLZQKCBYPEYMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavones

Alternative Parents

Substituents

Flavone
Chromone
Benzopyran
1-benzopyran
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Heteroaromatic compound
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Carbonyl group
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen 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 (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	3.03	ALOGPS
logP	3.48	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	15.6	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	55.84 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	110.56 m³·mol⁻¹	ChemAxon
Polarizability	42.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	189.266	30932474
DeepCCS	[M-H]-	186.781	30932474
DeepCCS	[M-2H]-	221.781	30932474
DeepCCS	[M+Na]+	198.072	30932474
AllCCS	[M+H]+	193.1	32859911
AllCCS	[M+H-H2O]+	190.2	32859911
AllCCS	[M+NH4]+	195.8	32859911
AllCCS	[M+Na]+	196.5	32859911
AllCCS	[M-H]-	195.8	32859911
AllCCS	[M+Na-2H]-	195.8	32859911
AllCCS	[M+HCOO]-	196.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester	CCN(CC)CCOC(=O)CC1=CC=CC2=C1OC(=CC2=O)C1=CC=CC=C1	4242.8	Standard polar	33892256
4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester	CCN(CC)CCOC(=O)CC1=CC=CC2=C1OC(=CC2=O)C1=CC=CC=C1	3132.4	Standard non polar	33892256
4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester	CCN(CC)CCOC(=O)CC1=CC=CC2=C1OC(=CC2=O)C1=CC=CC=C1	3257.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9170000000-7abe2e6803fbffd94c60	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

50346

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

55750

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 4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester (HMDB0254134)

MOL for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D MOL for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D SDF for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D-SDF for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

PDB for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D PDB for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

SMILES for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

INCHI for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

Structure for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

3D Structure for HMDB0254134 (4H-1-Benzopyran-8-acetic acid, 4-oxo-2-phenyl-, 2-(diethylamino)ethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra