Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:50:29 UTC

Update Date

2021-09-26 22:52:37 UTC

HMDB ID

HMDB0244699

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one

Description

LY-294002, also known as ly 294002, belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety. Based on a literature review a significant number of articles have been published on LY-294002. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(4-morpholinyl)-8-phenyl-4h-1-benzopyran-4-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 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

HMDB0244699
     RDKit          3D
2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.0562   -4.1177    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -2.9631    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.9939    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.7133    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.2517   -0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.1960    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    2.1175    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    1.4138    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    0.4738   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.4240   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.3995    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.2910    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.9435    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.3920    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.1103    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.4041    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.9517   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    2.2444   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.9579   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.8697    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1706    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.5037    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -2.5889    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -2.1912    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    1.8173    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257    0.6164    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    2.7546    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.7414   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -0.5581   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    0.7085   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.3775   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    1.3820   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.6919    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    3.0134    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.9621   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.6968   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.3882   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.6116    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -3.8980    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -4.5187    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 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  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 10  5  1  0
 23 12  1  0
 19 14  1  0
  3 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

LY2
  Mrv0541 02231216212D          

 23 26  0  0  0  0            999 V2000
   -1.2242   -0.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6531    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337   -0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -0.2431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6337    2.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5097   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -2.7181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244699

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

> <INCHI_KEY>
CZQHHVNHHHRRDU-UHFFFAOYSA-N

> <FORMULA>
C19H17NO3

> <MOLECULAR_WEIGHT>
307.3432

> <EXACT_MASS>
307.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75029925848623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.4126344570000002

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.946079782442116

> <JCHEM_PKA_STRONGEST_BASIC>
3.471038022470299

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.50410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(morpholin-4-yl)-8-phenylchromen-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0244699
     RDKit          3D
2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.0562   -4.1177    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -2.9631    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.9939    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.7133    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.2517   -0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.1960    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    2.1175    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    1.4138    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    0.4738   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.4240   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.3995    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.2910    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.9435    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.3920    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.1103    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.4041    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.9517   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    2.2444   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.9579   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.8697    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1706    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.5037    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -2.5889    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -2.1912    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    1.8173    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257    0.6164    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    2.7546    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.7414   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -0.5581   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    0.7085   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.3775   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    1.3820   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.6919    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    3.0134    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.9621   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.6968   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.3882   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.6116    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -3.8980    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -4.5187    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 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  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 10  5  1  0
 23 12  1  0
 19 14  1  0
  3 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LY2                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.285  -0.454   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.619  -1.224   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.285   1.086   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.951  -1.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.952  -0.454   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.952   1.086   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.619   1.856   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.383  -2.764   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.050  -3.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.383  -1.224   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.716  -2.764   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.716  -1.224   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.382  -3.534   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.050  -0.454   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.382  -0.454   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.050   1.086   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.716   1.856   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.716   3.396   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.383   1.856   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.383   3.396   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.050   4.166   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.951  -2.764   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.382  -5.074   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    1   15   22                                                  
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    3    6                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   14                                                       
CONECT   11    9   12   13                                                  
CONECT   12   11   14   15                                                  
CONECT   13   11   22   23                                                  
CONECT   14   10   12   16                                                  
CONECT   15    4   12                                                       
CONECT   16   14   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   21                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   18   20                                                       
CONECT   22    4   13                                                       
CONECT   23   13                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   52    0
END

COMPND    HMDB0244699
HETATM    1  O1  UNL     1      -1.056  -4.118   1.200  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.692  -2.963   0.889  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.647  -1.994   0.580  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.269  -0.713   0.232  1.00  0.00           C  
HETATM    5  N1  UNL     1      -2.251   0.252  -0.074  1.00  0.00           N  
HETATM    6  C4  UNL     1      -2.586   1.196   1.007  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.677   2.118   0.499  1.00  0.00           C  
HETATM    8  O2  UNL     1      -4.764   1.414   0.015  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.457   0.474  -0.930  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.966   0.424  -1.290  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.024  -0.399   0.191  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.957  -1.291   0.479  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.305  -0.944   0.434  1.00  0.00           C  
HETATM   14  C10 UNL     1       2.675   0.392   0.043  1.00  0.00           C  
HETATM   15  C11 UNL     1       3.557   1.110   0.810  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.917   2.404   0.410  1.00  0.00           C  
HETATM   17  C13 UNL     1       3.402   2.952  -0.728  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.521   2.244  -1.501  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.166   0.958  -1.100  1.00  0.00           C  
HETATM   20  C16 UNL     1       3.274  -1.870   0.737  1.00  0.00           C  
HETATM   21  C17 UNL     1       2.969  -3.171   1.094  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.633  -3.504   1.134  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.641  -2.589   0.834  1.00  0.00           C  
HETATM   24  H1  UNL     1      -2.713  -2.191   0.595  1.00  0.00           H  
HETATM   25  H2  UNL     1      -1.721   1.817   1.265  1.00  0.00           H  
HETATM   26  H3  UNL     1      -3.026   0.616   1.840  1.00  0.00           H  
HETATM   27  H4  UNL     1      -3.989   2.755   1.348  1.00  0.00           H  
HETATM   28  H5  UNL     1      -3.223   2.741  -0.314  1.00  0.00           H  
HETATM   29  H6  UNL     1      -4.729  -0.558  -0.650  1.00  0.00           H  
HETATM   30  H7  UNL     1      -4.993   0.708  -1.879  1.00  0.00           H  
HETATM   31  H8  UNL     1      -2.872  -0.377  -2.036  1.00  0.00           H  
HETATM   32  H9  UNL     1      -2.741   1.382  -1.797  1.00  0.00           H  
HETATM   33  H10 UNL     1       3.970   0.692   1.718  1.00  0.00           H  
HETATM   34  H11 UNL     1       4.614   3.013   0.989  1.00  0.00           H  
HETATM   35  H12 UNL     1       3.672   3.962  -1.062  1.00  0.00           H  
HETATM   36  H13 UNL     1       2.129   2.697  -2.391  1.00  0.00           H  
HETATM   37  H14 UNL     1       1.483   0.388  -1.694  1.00  0.00           H  
HETATM   38  H15 UNL     1       4.330  -1.612   0.706  1.00  0.00           H  
HETATM   39  H16 UNL     1       3.752  -3.898   1.332  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.383  -4.519   1.411  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   23
CONECT    3    4    4   24
CONECT    4    5   11
CONECT    5    6   10
CONECT    6    7   25   26
CONECT    7    8   27   28
CONECT    8    9
CONECT    9   10   29   30
CONECT   10   31   32
CONECT   11   12
CONECT   12   13   13   23
CONECT   13   14   20
CONECT   14   15   15   19
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18   35
CONECT   18   19   19   36
CONECT   19   37
CONECT   20   21   21   38
CONECT   21   22   39
CONECT   22   23   23   40
END

HMDB0244699
     RDKit          3D
2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one
 40 43  0  0  0  0  0  0  0  0999 V2000
   -1.0562   -4.1177    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920   -2.9631    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -1.9939    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -0.7133    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    0.2517   -0.0744 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863    1.1960    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774    2.1175    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7641    1.4138    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    0.4738   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    0.4240   -1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240   -0.3995    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9571   -1.2910    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -0.9435    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.3920    0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    1.1103    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.4041    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.9517   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5210    2.2444   -1.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.9579   -1.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2745   -1.8697    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -3.1706    1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6330   -3.5037    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -2.5889    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -2.1912    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7213    1.8173    1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257    0.6164    1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888    2.7546    1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.7414   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -0.5581   -0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9931    0.7085   -1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8720   -0.3775   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413    1.3820   -1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696    0.6919    1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    3.0134    0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.9621   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    2.6968   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4826    0.3882   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300   -1.6116    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516   -3.8980    1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -4.5187    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  4 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  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23  2  1  0
 10  5  1  0
 23 12  1  0
 19 14  1  0
  3 24  1  0
  6 25  1  0
  6 26  1  0
  7 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 18 36  1  0
 19 37  1  0
 20 38  1  0
 21 39  1  0
 22 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one	ChEBI
LY 294002	ChEBI

Chemical Formula

C₁₉H₁₇NO₃

Average Molecular Weight

307.3432

Monoisotopic Molecular Weight

307.120843415

IUPAC Name

2-(morpholin-4-yl)-8-phenyl-4H-chromen-4-one

Traditional Name

2-(morpholin-4-yl)-8-phenylchromen-4-one

CAS Registry Number

Not Available

SMILES

O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1

InChI Identifier

InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2

InChI Key

CZQHHVNHHHRRDU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chromones. Chromones are compounds containing a benzopyran-4-one moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Chromones

Alternative Parents

Substituents

Chromone
Dialkylarylamine
Pyranone
Monocyclic benzene moiety
Morpholine
Oxazinane
Pyran
Benzenoid
Vinylogous amide
Heteroaromatic compound
Ether
Dialkyl ether
Azacycle
Oxacycle
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organochlorine compound (CHEBI:65329 )
morpholines (CHEBI:65329 )
chromones (CHEBI:65329 )

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	3.46	ALOGPS
logP	3.41	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	15.95	ChemAxon
pKa (Strongest Basic)	3.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	98.5 m³·mol⁻¹	ChemAxon
Polarizability	32.75 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	165.687	30932474
DeepCCS	[M-H]-	163.292	30932474
DeepCCS	[M-2H]-	196.176	30932474
DeepCCS	[M+Na]+	171.697	30932474
AllCCS	[M+H]+	172.7	32859911
AllCCS	[M+H-H2O]+	169.1	32859911
AllCCS	[M+NH4]+	176.0	32859911
AllCCS	[M+Na]+	177.0	32859911
AllCCS	[M-H]-	178.0	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	176.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one	O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1	3586.9	Standard polar	33892256
2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one	O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1	2845.1	Standard non polar	33892256
2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one	O=C1C=C(OC2=C1C=CC=C2C1=CC=CC=C1)N1CCOCC1	3135.6	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 - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fr-0090000000-04116fe545838176e08a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 10V, Positive-QTOF	splash10-0a4i-0019000000-b3f28cf199dbce5ca92d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 20V, Positive-QTOF	splash10-0a4i-1279000000-e3ee6a39169f40c8b062	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 40V, Positive-QTOF	splash10-0006-8590000000-a360eee0e5ad9aecbb4e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 10V, Negative-QTOF	splash10-0a4i-0019000000-c0f2fd0c374fff748055	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 20V, Negative-QTOF	splash10-0a4i-1139000000-87640087c61aee349daf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 40V, Negative-QTOF	splash10-0f6w-6940000000-f866fcbc89196ca54cb2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 10V, Positive-QTOF	splash10-0a4i-0009000000-ed2be3ff544333dbf2f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 20V, Positive-QTOF	splash10-0a4i-0009000000-ed2be3ff544333dbf2f6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 40V, Positive-QTOF	splash10-08gi-0890000000-15e050c3dcb940c45616	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 10V, Negative-QTOF	splash10-0a4i-0009000000-56560acea101cb12c02e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 20V, Negative-QTOF	splash10-0a4i-0019000000-b3277d6ef8c69841831c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one 40V, Negative-QTOF	splash10-0w2a-0390000000-2ae35f966b0365febde4	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

DB02656

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3835

KEGG Compound ID

C15195

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

65329

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 2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one (HMDB0244699)

MOL for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

3D MOL for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

3D SDF for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

3D-SDF for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

PDB for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

3D PDB for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

SMILES for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

INCHI for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

Structure for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

3D Structure for HMDB0244699 (2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra