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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:57:46 UTC

Update Date

2022-03-07 02:54:41 UTC

HMDB ID

HMDB0035914

Secondary Accession Numbers

HMDB35914

Metabolite Identification

Common Name

Aflatoxin P1

Description

Aflatoxin P1, also known as AFP1, belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin. Based on a literature review very few articles have been published on Aflatoxin P1.

Structure

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

HMDB0035914
     RDKit          3D
Aflatoxin P1
 32 36  0  0  0  0  0  0  0  0999 V2000
   -3.6590    3.2720   -0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    2.0707   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.9003    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -0.3005   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.2185   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    1.5911    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    2.2904    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    3.5539    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.6019    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.2792    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.3987    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -1.7637    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -2.4851    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.8465   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -2.5508   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -0.4728    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -2.1480    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.9819    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -0.7329   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    0.6646   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.2207   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    0.1407    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.8403    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    0.9396   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -1.1559    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.5888   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -3.5504    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -3.5593   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -1.0010    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.2482   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    2.2708   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.4333    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  2  1  0
 16 10  1  0
 22 18  1  0
 16  5  1  0
 22 11  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
 13 27  1  0
 15 28  1  0
 18 29  1  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
M  END

  Mrv0541 05061308472D          

 22 26  0  0  0  0            999 V2000
    7.9910    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5613   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9345   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6098    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2478    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -0.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1706   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733    1.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9574    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4843    0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684    0.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8319   -0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064   -1.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289   -1.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.8098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8174   -1.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    0.1748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    1.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -0.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12  6  2  0  0  0  0
 12  8  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 17  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 15  2  0  0  0  0
 20  4  1  0  0  0  0
 20 16  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035914

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2

> <INCHI_KEY>
NRCXNPKDOMYPPJ-UHFFFAOYSA-N

> <FORMULA>
C16H10O6

> <MOLECULAR_WEIGHT>
298.247

> <EXACT_MASS>
298.047738052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.138321432839632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.4384868469999996

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.599536734180223

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.898373157240543

> <JCHEM_PKA_STRONGEST_BASIC>
-4.643033772028419

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
74.1028

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035914
     RDKit          3D
Aflatoxin P1
 32 36  0  0  0  0  0  0  0  0999 V2000
   -3.6590    3.2720   -0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    2.0707   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.9003    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -0.3005   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.2185   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    1.5911    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    2.2904    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    3.5539    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.6019    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.2792    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.3987    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -1.7637    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -2.4851    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.8465   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -2.5508   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -0.4728    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -2.1480    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.9819    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -0.7329   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    0.6646   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.2207   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    0.1407    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.8403    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    0.9396   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -1.1559    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.5888   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -3.5504    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -3.5593   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -1.0010    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.2482   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    2.2708   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.4333    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  2  1  0
 16 10  1  0
 22 18  1  0
 16  5  1  0
 22 11  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
 13 27  1  0
 15 28  1  0
 18 29  1  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      14.917   0.995   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.981  -0.118   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.344  -1.474   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.829  -1.200   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.472   3.019   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.529   0.326   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.074  -0.118   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.252  -1.474   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.897   2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.254   2.077   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.104   0.910   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.737  -1.200   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.461   0.551   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.886  -0.033   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.519  -2.142   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.009   0.995   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      15.921  -2.861   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.115   3.378   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.726  -3.668   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.622   0.326   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.738   2.351   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      11.093  -1.559   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    8                                                       
CONECT    3    4    7                                                       
CONECT    4    3   20                                                       
CONECT    5    9   10                                                       
CONECT    6    1   11   12                                                  
CONECT    7    3   13   16                                                  
CONECT    8    2   12   17                                                  
CONECT    9    5   11   18                                                  
CONECT   10    5   13   21                                                  
CONECT   11    6    9   14                                                  
CONECT   12    6    8   15                                                  
CONECT   13    7   10   14                                                  
CONECT   14   11   13   22                                                  
CONECT   15   12   19   22                                                  
CONECT   16    7   20   21                                                  
CONECT   17    8                                                            
CONECT   18    9                                                            
CONECT   19   15                                                            
CONECT   20    4   16                                                       
CONECT   21   10   16                                                       
CONECT   22   14   15                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

COMPND    HMDB0035914
HETATM    1  O1  UNL     1      -3.659   3.272  -0.313  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.288   2.071  -0.081  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.182   0.900   0.069  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.288  -0.300  -0.262  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.931   0.218  -0.026  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.927   1.591   0.087  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.747   2.290   0.318  1.00  0.00           C  
HETATM    8  O2  UNL     1      -0.780   3.554   0.416  1.00  0.00           O  
HETATM    9  O3  UNL     1       0.356   1.602   0.423  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.399   0.279   0.321  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.603  -0.399   0.442  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.716  -1.764   0.346  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.562  -2.485   0.117  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.670  -1.847  -0.011  1.00  0.00           C  
HETATM   15  O4  UNL     1      -1.834  -2.551  -0.241  1.00  0.00           O  
HETATM   16  C12 UNL     1      -0.730  -0.473   0.094  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.065  -2.148   0.513  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.853  -0.982   0.226  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.916  -0.733  -1.166  1.00  0.00           O  
HETATM   20  C14 UNL     1       3.857   0.665  -1.319  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.304   1.221  -0.269  1.00  0.00           C  
HETATM   22  C16 UNL     1       2.950   0.141   0.687  1.00  0.00           C  
HETATM   23  H1  UNL     1      -4.490   0.840   1.137  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.070   0.940  -0.581  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.551  -1.156   0.418  1.00  0.00           H  
HETATM   26  H4  UNL     1      -3.504  -0.589  -1.289  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.591  -3.550   0.034  1.00  0.00           H  
HETATM   28  H6  UNL     1      -1.780  -3.559  -0.316  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.823  -1.001   0.720  1.00  0.00           H  
HETATM   30  H8  UNL     1       4.210   1.248  -2.175  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.104   2.271  -0.057  1.00  0.00           H  
HETATM   32  H10 UNL     1       3.121   0.433   1.735  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    6
CONECT    3    4   23   24
CONECT    4    5   25   26
CONECT    5    6    6   16
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10
CONECT   10   11   11   16
CONECT   11   12   22
CONECT   12   13   13   17
CONECT   13   14   27
CONECT   14   15   16   16
CONECT   15   28
CONECT   17   18
CONECT   18   19   22   29
CONECT   19   20
CONECT   20   21   21   30
CONECT   21   22   31
CONECT   22   32
END

HMDB0035914
     RDKit          3D
Aflatoxin P1
 32 36  0  0  0  0  0  0  0  0999 V2000
   -3.6590    3.2720   -0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2883    2.0707   -0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    0.9003    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -0.3005   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9305    0.2185   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    1.5911    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7466    2.2904    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7800    3.5539    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557    1.6019    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3992    0.2792    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6028   -0.3987    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -1.7637    0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5621   -2.4851    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6700   -1.8465   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -2.5508   -0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7297   -0.4728    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647   -2.1480    0.5127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8529   -0.9819    0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -0.7329   -1.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    0.6646   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.2207   -0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504    0.1407    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901    0.8403    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    0.9396   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5511   -1.1559    0.4179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -0.5888   -1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -3.5504    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804   -3.5593   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -1.0010    0.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2096    1.2482   -2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039    2.2708   -0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214    0.4333    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
  6  2  1  0
 16 10  1  0
 22 18  1  0
 16  5  1  0
 22 11  1  0
  3 23  1  0
  3 24  1  0
  4 25  1  0
  4 26  1  0
 13 27  1  0
 15 28  1  0
 18 29  1  0
 20 30  1  0
 21 31  1  0
 22 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
AFP1	HMDB

Chemical Formula

C₁₆H₁₀O₆

Average Molecular Weight

298.247

Monoisotopic Molecular Weight

298.047738052

IUPAC Name

11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

Traditional Name

11-hydroxy-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaene-16,18-dione

CAS Registry Number

32215-02-4

SMILES

OC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2

InChI Identifier

InChI=1S/C16H10O6/c17-8-2-1-6-11-9(18)5-10-13(7-3-4-20-16(7)21-10)14(11)22-15(19)12(6)8/h3-5,7,16,18H,1-2H2

InChI Key

NRCXNPKDOMYPPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular furanocoumarins. These are furanocoumarins, with a structure characterized by a furan ring angularly fused to a coumarin.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Furanocoumarins

Direct Parent

Angular furanocoumarins

Alternative Parents

Substituents

Angular furanocoumarin
Benzopyran
1-benzopyran
Coumaran
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Dihydrofuran
Heteroaromatic compound
Lactone
Ketone
Acetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035914)
Cytoplasm (HMDB: HMDB0035914)

Source

Exogenous

Exogenous (HMDB: HMDB0035914)

Food

Food (HMDB: HMDB0035914)

Endogenous

Plant

Plant (HMDB: HMDB0035914)

Fungi

Aspergillus flavus (HMDB: HMDB0035914)
Aspergillus parasiticus (HMDB: HMDB0035914)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0035914)

Environmental role

Environmental contaminant (HMDB: HMDB0035914)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	320 °C	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
Water Solubility	0.85 g/L	ALOGPS
logP	1.92	ALOGPS
logP	1.44	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	6.9	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	74.1 m³·mol⁻¹	ChemAxon
Polarizability	28.14 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	166.772	31661259
DarkChem	[M-H]-	165.744	31661259
DeepCCS	[M+H]+	170.996	30932474
DeepCCS	[M-H]-	168.638	30932474
DeepCCS	[M-2H]-	201.957	30932474
DeepCCS	[M+Na]+	177.184	30932474
AllCCS	[M+H]+	166.6	32859911
AllCCS	[M+H-H2O]+	163.1	32859911
AllCCS	[M+NH4]+	169.9	32859911
AllCCS	[M+Na]+	170.9	32859911
AllCCS	[M-H]-	170.7	32859911
AllCCS	[M+Na-2H]-	169.7	32859911
AllCCS	[M+HCOO]-	168.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aflatoxin P1	OC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2	4166.3	Standard polar	33892256
Aflatoxin P1	OC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2	2872.5	Standard non polar	33892256
Aflatoxin P1	OC1=CC2=C(C3C=COC3O2)C2=C1C1=C(C(=O)CC1)C(=O)O2	2860.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Aflatoxin P1,1TMS,isomer #1	C[Si](C)(C)OC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C=COC1O2	2924.9	Semi standard non polar	33892256
Aflatoxin P1,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC2=C(C3=C1C1=C(C(=O)CC1)C(=O)O3)C1C=COC1O2	3155.7	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 - Aflatoxin P1 GC-MS (Non-derivatized) - 70eV, Positive	splash10-060r-0090000000-e7c5186f6a7d99a54961	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin P1 GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-2019000000-c83cf346e2f845627d20	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aflatoxin P1 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 - Aflatoxin P1 10V, Positive-QTOF	splash10-0002-0090000000-60c6e4fc9122fc74fd55	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 20V, Positive-QTOF	splash10-000t-0090000000-a21c20038e7109de4e38	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 40V, Positive-QTOF	splash10-03di-1290000000-100413984c20fb8abfe2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 10V, Negative-QTOF	splash10-0002-0090000000-a96d7f0b94024307d63d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 20V, Negative-QTOF	splash10-0002-0090000000-f671e135a65b82062e84	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 40V, Negative-QTOF	splash10-03y0-3290000000-9fd21ccaedf1e1533e69	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 10V, Positive-QTOF	splash10-0002-0090000000-0e40d1dc69d66b601127	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 20V, Positive-QTOF	splash10-0002-0090000000-247f5d57251114199145	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 40V, Positive-QTOF	splash10-05gj-0090000000-9f67c9efbbb962274fd9	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 10V, Negative-QTOF	splash10-0002-0090000000-96de5c56a94c496da9f8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 20V, Negative-QTOF	splash10-0002-0090000000-3127ccbd51da27f10c30	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aflatoxin P1 40V, Negative-QTOF	splash10-004j-1190000000-ba6d5bbe5cc3c8f0164d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014706

KNApSAcK ID

Not Available

Chemspider ID

4588589

KEGG Compound ID

C19587

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6266665

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details

1. UDP-glucuronosyltransferase 1-1

General function:: Involved in transferase activity, transferring hexosyl groups
Specific function:: UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:: UGT1A1
Uniprot ID:: P22309
Molecular weight:: 59590.91

Reactions

Aflatoxin P1 → 6-({16,18-dioxo-6,8,19-trioxapentacyclo[10.7.0.0²,⁹.0³,⁷.0¹³,¹⁷]nonadeca-1(12),2(9),4,10,13(17)-pentaen-11-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid	details

Showing metabocard for Aflatoxin P1 (HMDB0035914)

MOL for HMDB0035914 (Aflatoxin P1)

3D MOL for HMDB0035914 (Aflatoxin P1)

3D SDF for HMDB0035914 (Aflatoxin P1)

3D-SDF for HMDB0035914 (Aflatoxin P1)

PDB for HMDB0035914 (Aflatoxin P1)

3D PDB for HMDB0035914 (Aflatoxin P1)

SMILES for HMDB0035914 (Aflatoxin P1)

INCHI for HMDB0035914 (Aflatoxin P1)

Structure for HMDB0035914 (Aflatoxin P1)

3D Structure for HMDB0035914 (Aflatoxin P1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

Reactions