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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:46:00 UTC

Update Date

2021-09-26 22:54:19 UTC

HMDB ID

HMDB0245712

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid

Description

CGS 35066 belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. Based on a literature review a significant number of articles have been published on CGS 35066. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid 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

HMDB0245712
     RDKit          3D
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.7701   -2.0398    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -1.1065   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.4739   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.3182    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    0.8244    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.6695    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.6653    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.4997   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.3499   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.6691    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.4613    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -1.6347    0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.3676    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -2.0616    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -1.5096   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.2613   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.4405   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -0.1167   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.4756    0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.1667   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    0.2407    0.1684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3831   -0.4491    1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583    1.8559    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989   -0.5551   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.9673   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.9890   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.2631    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.8844    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    2.5471   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    2.2811   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.2343    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.0358    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -2.0217   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    0.2074   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    1.4046   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    1.4372    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.7561   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.0559   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    2.4346    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654   -1.2889   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 11  6  1  0
 18 13  1  0
 18  9  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 23 39  1  0
 24 40  1  0
M  END


  Mrv1652309112100462D          

 24 26  0  0  0  0            999 V2000
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    2.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.9526    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4245    0.7811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890    1.7596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    0.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245712

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(CC1=CC2=C(C=C1)C1=CC=CC=C1O2)NCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16NO6P/c18-16(19)13(17-9-24(20,21)22)7-10-5-6-12-11-3-1-2-4-14(11)23-15(12)8-10/h1-6,8,13,17H,7,9H2,(H,18,19)(H2,20,21,22)

> <INCHI_KEY>
CRUVAUSVWLATAE-UHFFFAOYSA-N

> <FORMULA>
C16H16NO6P

> <MOLECULAR_WEIGHT>
349.279

> <EXACT_MASS>
349.071524237

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.009573237252155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl}-2-[(phosphonomethyl)amino]propanoic acid

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.45567167593105506

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.8165692777225972

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5734581734831359

> <JCHEM_PKA_STRONGEST_BASIC>
6.192784182917448

> <JCHEM_POLAR_SURFACE_AREA>
120.0

> <JCHEM_REFRACTIVITY>
85.6364

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl}-2-[(phosphonomethyl)amino]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245712
     RDKit          3D
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.7701   -2.0398    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -1.1065   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.4739   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.3182    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    0.8244    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.6695    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.6653    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.4997   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.3499   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.6691    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.4613    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -1.6347    0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.3676    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -2.0616    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -1.5096   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.2613   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.4405   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -0.1167   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.4756    0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.1667   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    0.2407    0.1684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3831   -0.4491    1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583    1.8559    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989   -0.5551   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.9673   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.9890   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.2631    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.8844    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    2.5471   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    2.2811   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.2343    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.0358    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -2.0217   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    0.2074   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    1.4046   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    1.4372    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.7561   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.0559   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    2.4346    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654   -1.2889   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 11  6  1  0
 18 13  1  0
 18  9  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 23 39  1  0
 24 40  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       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.679   0.130   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.709   1.274   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.234   2.739   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.264   3.883   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0      -4.216   0.954   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -5.246   2.098   0.000  0.00  0.00           C+0
HETATM   21  P   UNK     0      -6.753   1.778   0.000  0.00  0.00           P+0
HETATM   22  O   UNK     0      -8.259   1.458   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -7.073   3.284   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -6.432   0.272   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    7                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0249868
HETATM    1  O1  UNL     1      -2.729  -2.507   0.316  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.826  -1.640   0.416  1.00  0.00           C  
HETATM    3  O2  UNL     1      -0.544  -2.106   0.631  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.076  -0.205   0.317  1.00  0.00           C  
HETATM    5  C3  UNL     1      -1.403   0.370  -0.912  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.061   0.198  -0.933  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.596  -0.912  -1.543  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.968  -1.031  -1.538  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.781  -0.074  -0.943  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.243   1.037  -0.332  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.857   1.153  -0.341  1.00  0.00           C  
HETATM   12  O3  UNL     1       3.220   1.769   0.141  1.00  0.00           O  
HETATM   13  C10 UNL     1       4.386   1.232  -0.105  1.00  0.00           C  
HETATM   14  C11 UNL     1       5.698   1.593   0.174  1.00  0.00           C  
HETATM   15  C12 UNL     1       6.752   0.797  -0.227  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.496  -0.360  -0.907  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.196  -0.717  -1.182  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.149   0.065  -0.789  1.00  0.00           C  
HETATM   19  N1  UNL     1      -3.481   0.130   0.161  1.00  0.00           N  
HETATM   20  C16 UNL     1      -4.305  -0.236   1.263  1.00  0.00           C  
HETATM   21  P1  UNL     1      -6.010   0.256   0.887  1.00  0.00           P  
HETATM   22  O4  UNL     1      -6.124   0.399  -0.613  1.00  0.00           O  
HETATM   23  O5  UNL     1      -6.331   1.785   1.578  1.00  0.00           O  
HETATM   24  O6  UNL     1      -7.114  -0.888   1.474  1.00  0.00           O  
HETATM   25  H1  UNL     1      -0.289  -3.093   0.595  1.00  0.00           H  
HETATM   26  H2  UNL     1      -1.707   0.274   1.246  1.00  0.00           H  
HETATM   27  H3  UNL     1      -1.695   1.454  -1.042  1.00  0.00           H  
HETATM   28  H4  UNL     1      -1.893  -0.139  -1.791  1.00  0.00           H  
HETATM   29  H5  UNL     1      -0.017  -1.673  -2.019  1.00  0.00           H  
HETATM   30  H6  UNL     1       2.400  -1.897  -2.013  1.00  0.00           H  
HETATM   31  H7  UNL     1       0.447   2.034   0.146  1.00  0.00           H  
HETATM   32  H8  UNL     1       5.863   2.508   0.707  1.00  0.00           H  
HETATM   33  H9  UNL     1       7.764   1.134   0.022  1.00  0.00           H  
HETATM   34  H10 UNL     1       7.305  -0.978  -1.218  1.00  0.00           H  
HETATM   35  H11 UNL     1       4.971  -1.644  -1.725  1.00  0.00           H  
HETATM   36  H12 UNL     1      -3.510   1.185   0.091  1.00  0.00           H  
HETATM   37  H13 UNL     1      -4.011   0.340   2.172  1.00  0.00           H  
HETATM   38  H14 UNL     1      -4.269  -1.302   1.536  1.00  0.00           H  
HETATM   39  H15 UNL     1      -5.870   2.489   1.090  1.00  0.00           H  
HETATM   40  H16 UNL     1      -7.949  -0.800   0.970  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   25
CONECT    4    5   19   26
CONECT    5    6   27   28
CONECT    6    7    7   11
CONECT    7    8   29
CONECT    8    9    9   30
CONECT    9   10   18
CONECT   10   11   11   12
CONECT   11   31
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   32
CONECT   15   16   16   33
CONECT   16   17   34
CONECT   17   18   18   35
CONECT   19   20   36
CONECT   20   21   37   38
CONECT   21   22   22   23   24
CONECT   23   39
CONECT   24   40
END

HMDB0245712
     RDKit          3D
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid
 40 42  0  0  0  0  0  0  0  0999 V2000
   -2.7701   -2.0398    0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664   -1.1065   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7749   -1.4739   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.3182    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    0.8244    1.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    0.6695    0.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8526    1.6653    0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743    1.4997   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    0.3499   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569   -0.6691    0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.4613    1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -1.6347    0.8893 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830   -1.3676    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4887   -2.0616    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5467   -1.5096   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205   -0.2613   -0.9658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2359    0.4405   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1442   -0.1167   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5225    0.4756    0.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4533    0.1667   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1778    0.2407    0.1684 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.3831   -0.4491    1.4898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6583    1.8559    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0989   -0.5551   -1.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6096   -0.9673   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.9890   -0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    0.2631    2.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.8844    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    2.5471   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6821    2.2811   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352   -1.2343    1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863   -3.0358    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5213   -2.0217   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2586    0.2074   -1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    1.4046   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6705    1.4372    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2620   -0.7561   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    1.0559   -1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9768    2.4346    0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5654   -1.2889   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
  4 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 21 24  1  0
 11  6  1  0
 18 13  1  0
 18  9  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
 11 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
 17 35  1  0
 19 36  1  0
 20 37  1  0
 20 38  1  0
 23 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propionic acid	MeSH
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoate	Generator

Chemical Formula

C₁₆H₁₆NO₆P

Average Molecular Weight

349.279

Monoisotopic Molecular Weight

349.071524237

IUPAC Name

3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl}-2-[(phosphonomethyl)amino]propanoic acid

Traditional Name

3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl}-2-[(phosphonomethyl)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC2=C(C=C1)C1=CC=CC=C1O2)NCP(O)(O)=O

InChI Identifier

InChI=1S/C16H16NO6P/c18-16(19)13(17-9-24(20,21)22)7-10-5-6-12-11-3-1-2-4-14(11)23-15(12)8-10/h1-6,8,13,17H,7,9H2,(H,18,19)(H2,20,21,22)

InChI Key

CRUVAUSVWLATAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Alpha-amino acid or derivatives
Benzenoid
Furan
Organophosphonic acid
Organophosphonic acid derivative
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.28	ALOGPS
logP	0.46	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.57	ChemAxon
pKa (Strongest Basic)	6.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.64 m³·mol⁻¹	ChemAxon
Polarizability	34.01 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]+	170.242	30932474
DeepCCS	[M-H]-	167.884	30932474
DeepCCS	[M-2H]-	201.289	30932474
DeepCCS	[M+Na]+	176.516	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid	OC(=O)C(CC1=CC2=C(C=C1)C1=CC=CC=C1O2)NCP(O)(O)=O	3209.4	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid	OC(=O)C(CC1=CC2=C(C=C1)C1=CC=CC=C1O2)NCP(O)(O)=O	3209.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O	3173.0	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O	2984.8	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O	4843.1	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	3193.8	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	3007.4	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #2	C[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	4455.2	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #3	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	3280.0	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #3	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	3187.6	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TMS,isomer #3	C[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	4719.5	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O[Si](C)(C)C	3142.7	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O[Si](C)(C)C	3019.3	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O[Si](C)(C)C	3984.3	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O)[Si](C)(C)C	3197.4	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O)[Si](C)(C)C	3205.9	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O)[Si](C)(C)C	4185.3	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3179.5	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3104.4	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #3	C[Si](C)(C)OP(=O)(CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)O[Si](C)(C)C	3805.6	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C	3239.5	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C	3181.4	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C	4003.3	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3166.5	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3088.7	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3505.0	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3232.7	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3170.0	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #2	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O[Si](C)(C)C)[Si](C)(C)C	3700.6	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	3260.0	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	3226.6	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TMS,isomer #3	C[Si](C)(C)OP(=O)(CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C)O[Si](C)(C)C	3589.9	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3282.5	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3191.4	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)[Si](C)(C)C	3364.8	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O	3468.8	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O	3248.4	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O	4772.0	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	3460.8	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	3231.4	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(O)CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	4523.7	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	3564.4	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	3377.5	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(CP(=O)(O)O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O	4676.6	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O[Si](C)(C)C(C)(C)C	3625.2	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O[Si](C)(C)C(C)(C)C	3451.0	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O)O[Si](C)(C)C(C)(C)C	4078.9	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O)[Si](C)(C)C(C)(C)C	3749.8	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O)[Si](C)(C)C(C)(C)C	3611.9	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O)[Si](C)(C)C(C)(C)C	4223.8	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	3645.8	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	3482.2	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CNC(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)O[Si](C)(C)C(C)(C)C	3981.4	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3755.9	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	3558.9	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C	4131.3	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3793.6	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3625.7	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)NCP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3747.7	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3890.3	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3734.7	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3892.9	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3933.6	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3711.7	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(CN(C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)C(=O)O)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3839.5	Standard polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4057.4	Semi standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3835.3	Standard non polar	33892256
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)C(CC1=CC=C2C(=C1)OC1=CC=CC=C12)N(CP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3682.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-3933000000-7b6dbc26308cb5affe3e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid 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 - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid 10V, Positive-QTOF	splash10-0udi-0019000000-19303db6d04f17b4db15	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid 20V, Positive-QTOF	splash10-0ul0-2196000000-c753344d443783008edd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid 40V, Positive-QTOF	splash10-001i-4960000000-47ad4789d41f09039b3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid 10V, Negative-QTOF	splash10-0002-0009000000-cb027be78a059507185d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid 20V, Negative-QTOF	splash10-002b-7139000000-5a1ebf7a70249ce413a5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid 40V, Negative-QTOF	splash10-0bt9-5790000000-479d7f314bb8e161fdbb	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

21436313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24868306

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 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid (HMDB0245712)

MOL for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D MOL for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D SDF for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D-SDF for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

PDB for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D PDB for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

SMILES for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

INCHI for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

Structure for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D Structure for HMDB0245712 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra