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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:56:16 UTC

Update Date

2021-09-26 23:04:35 UTC

HMDB ID

HMDB0252165

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fantofarone

Description

Fantofarone belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a small amount of articles have been published on Fantofarone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fantofarone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fantofarone 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


  Mrv1652309112111562D          

 39 42  0  0  0  0            999 V2000
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    3.0314   -3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3919   -1.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

HMDB0252165
     RDKit          3D
Fantofarone
 77 80  0  0  0  0  0  0  0  0999 V2000
    9.8699    1.6497    2.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112111562D          

 39 42  0  0  0  0            999 V2000
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   11.0782   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2216   -1.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9361   -0.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2216    0.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9361   -0.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252165

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CCN(C)CCCOC2=CC=C(C=C2)S(=O)(=O)C2=C3C=CC=CN3C=C2C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3

> <INCHI_KEY>
ITAMRBIZWGDOHW-UHFFFAOYSA-N

> <FORMULA>
C31H38N2O5S

> <MOLECULAR_WEIGHT>
550.71

> <EXACT_MASS>
550.250143506

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
62.24393369476395

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(3,4-dimethoxyphenyl)ethyl](methyl)[3-(4-{[2-(propan-2-yl)indolizin-1-yl]sulfonyl}phenoxy)propyl]amine

> <ALOGPS_LOGP>
5.40

> <JCHEM_LOGP>
5.428328377666664

> <ALOGPS_LOGS>
-6.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.795579256501914

> <JCHEM_POLAR_SURFACE_AREA>
69.48

> <JCHEM_REFRACTIVITY>
157.50539999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.15e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fantofarone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252165
     RDKit          3D
Fantofarone
 77 80  0  0  0  0  0  0  0  0999 V2000
    9.8699    1.6497    2.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8946    0.6675    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7861    0.0549    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    0.3794    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -0.2015    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -1.1447    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -1.7597   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -0.9043   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    0.4573   -0.9975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    1.2547   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.5483   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    0.5647   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.6044   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.7734   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    0.7926   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.5894    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.6185    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.8424    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839    0.8034    1.7468 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3436    0.0628    3.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877    2.1910    2.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888   -0.0342    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328    0.5892   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9342    2.0388   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8079    2.2594   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7814    2.4985    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4459   -0.4135   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030   -1.6180   -0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4221   -2.8540   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665   -3.9152   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -3.7199    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -2.4383    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -1.3843    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.0438   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.0155   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -1.4872   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696   -0.8952    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1155   -1.2649   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2952   -2.2091   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3272    2.5655    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9170    1.9226    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    1.2470    3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023    1.1275    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.1010    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -2.7690   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.8308    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -1.2673   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -0.9031   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    2.2483   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    1.2701   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    0.6889   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -0.2267    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.5453    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.3163   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.4963   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.4216    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.3543    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.4120    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    0.4449    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    2.5908   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7986    1.7407   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912    3.3361   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2896    1.8548   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5499    3.5562    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409    1.8315    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8485    2.4604    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624   -0.2668   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2245   -3.0245   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -4.9529   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977   -4.5445    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   -2.2364    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.2160   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    1.1722   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -2.2393   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095   -3.1515   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -2.4383   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714   -1.7841   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 18 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37  3  1  0
 35 15  1  0
 33 22  2  0
 33 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 16 58  1  0
 17 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.123  -5.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.659  -5.842   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.338  -7.348   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.514  -4.811   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.008  -5.131   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.238  -3.798   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.731  -3.477   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.256  -2.013   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.286  -0.868   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.792  -1.189   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.268  -2.653   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.675  -3.280   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       6.009  -2.510   0.000  0.00  0.00           S+0
HETATM   14  O   UNK     0       6.779  -3.843   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       5.239  -1.176   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.343  -1.740   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.343  -0.200   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.676   0.570   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.010  -0.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.010  -1.740   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.676  -2.510   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      11.344   0.570   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.677  -0.200   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.011   0.570   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.345  -0.200   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      16.678   0.570   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      16.678   2.110   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.012  -0.200   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.346   0.570   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.679  -0.200   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.013   0.570   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.347  -0.200   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.347  -1.740   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      22.013  -2.510   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.679  -1.740   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      24.680  -2.510   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      26.014  -1.740   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      24.680   0.570   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      26.014  -0.200   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    4   13                                                  
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   33   37                                                       
CONECT   37   36                                                            
CONECT   38   32   39                                                       
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0252165
HETATM    1  C1  UNL     1       9.870   1.650   2.739  1.00  0.00           C  
HETATM    2  O1  UNL     1       9.895   0.668   1.734  1.00  0.00           O  
HETATM    3  C2  UNL     1       8.786   0.055   1.220  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.540   0.379   1.694  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.391  -0.202   1.215  1.00  0.00           C  
HETATM    6  C5  UNL     1       6.485  -1.145   0.220  1.00  0.00           C  
HETATM    7  C6  UNL     1       5.228  -1.760  -0.316  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.781  -0.904  -1.496  1.00  0.00           C  
HETATM    9  N1  UNL     1       4.558   0.457  -0.997  1.00  0.00           N  
HETATM   10  C8  UNL     1       4.311   1.255  -2.230  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.321   0.548  -0.217  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.132   0.565  -1.126  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.882   0.604  -0.246  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.294   0.773  -1.006  1.00  0.00           O  
HETATM   15  C12 UNL     1      -1.556   0.793  -0.385  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.652   0.589   0.979  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.905   0.619   1.582  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.061   0.842   0.881  1.00  0.00           C  
HETATM   19  S1  UNL     1      -5.584   0.803   1.747  1.00  0.00           S  
HETATM   20  O3  UNL     1      -5.344   0.063   3.058  1.00  0.00           O  
HETATM   21  O4  UNL     1      -5.988   2.191   2.124  1.00  0.00           O  
HETATM   22  C16 UNL     1      -6.789  -0.034   0.794  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.733   0.589  -0.035  1.00  0.00           C  
HETATM   24  C18 UNL     1      -7.934   2.039  -0.172  1.00  0.00           C  
HETATM   25  C19 UNL     1      -8.808   2.259  -1.418  1.00  0.00           C  
HETATM   26  C20 UNL     1      -8.781   2.499   1.013  1.00  0.00           C  
HETATM   27  C21 UNL     1      -8.446  -0.414  -0.649  1.00  0.00           C  
HETATM   28  N2  UNL     1      -8.003  -1.618  -0.250  1.00  0.00           N  
HETATM   29  C22 UNL     1      -8.422  -2.854  -0.608  1.00  0.00           C  
HETATM   30  C23 UNL     1      -7.766  -3.915  -0.026  1.00  0.00           C  
HETATM   31  C24 UNL     1      -6.734  -3.720   0.876  1.00  0.00           C  
HETATM   32  C25 UNL     1      -6.343  -2.438   1.207  1.00  0.00           C  
HETATM   33  C26 UNL     1      -7.006  -1.384   0.619  1.00  0.00           C  
HETATM   34  C27 UNL     1      -3.966   1.044  -0.471  1.00  0.00           C  
HETATM   35  C28 UNL     1      -2.715   1.016  -1.088  1.00  0.00           C  
HETATM   36  C29 UNL     1       7.725  -1.487  -0.271  1.00  0.00           C  
HETATM   37  C30 UNL     1       8.870  -0.895   0.222  1.00  0.00           C  
HETATM   38  O5  UNL     1      10.115  -1.265  -0.300  1.00  0.00           O  
HETATM   39  C31 UNL     1      10.295  -2.209  -1.310  1.00  0.00           C  
HETATM   40  H1  UNL     1       9.327   2.565   2.416  1.00  0.00           H  
HETATM   41  H2  UNL     1      10.917   1.923   3.027  1.00  0.00           H  
HETATM   42  H3  UNL     1       9.410   1.247   3.664  1.00  0.00           H  
HETATM   43  H4  UNL     1       7.402   1.128   2.489  1.00  0.00           H  
HETATM   44  H5  UNL     1       5.418   0.101   1.648  1.00  0.00           H  
HETATM   45  H6  UNL     1       5.469  -2.769  -0.694  1.00  0.00           H  
HETATM   46  H7  UNL     1       4.477  -1.831   0.474  1.00  0.00           H  
HETATM   47  H8  UNL     1       3.853  -1.267  -1.957  1.00  0.00           H  
HETATM   48  H9  UNL     1       5.609  -0.903  -2.227  1.00  0.00           H  
HETATM   49  H10 UNL     1       3.943   2.248  -2.000  1.00  0.00           H  
HETATM   50  H11 UNL     1       5.280   1.270  -2.773  1.00  0.00           H  
HETATM   51  H12 UNL     1       3.559   0.689  -2.798  1.00  0.00           H  
HETATM   52  H13 UNL     1       3.273  -0.227   0.551  1.00  0.00           H  
HETATM   53  H14 UNL     1       3.402   1.545   0.313  1.00  0.00           H  
HETATM   54  H15 UNL     1       2.081  -0.316  -1.767  1.00  0.00           H  
HETATM   55  H16 UNL     1       2.082   1.496  -1.734  1.00  0.00           H  
HETATM   56  H17 UNL     1       0.970   1.422   0.487  1.00  0.00           H  
HETATM   57  H18 UNL     1       0.812  -0.354   0.345  1.00  0.00           H  
HETATM   58  H19 UNL     1      -0.734   0.412   1.541  1.00  0.00           H  
HETATM   59  H20 UNL     1      -2.880   0.445   2.669  1.00  0.00           H  
HETATM   60  H21 UNL     1      -7.013   2.591  -0.304  1.00  0.00           H  
HETATM   61  H22 UNL     1      -9.799   1.741  -1.292  1.00  0.00           H  
HETATM   62  H23 UNL     1      -8.991   3.336  -1.486  1.00  0.00           H  
HETATM   63  H24 UNL     1      -8.290   1.855  -2.309  1.00  0.00           H  
HETATM   64  H25 UNL     1      -8.550   3.556   1.211  1.00  0.00           H  
HETATM   65  H26 UNL     1      -8.641   1.832   1.882  1.00  0.00           H  
HETATM   66  H27 UNL     1      -9.848   2.460   0.671  1.00  0.00           H  
HETATM   67  H28 UNL     1      -9.262  -0.267  -1.366  1.00  0.00           H  
HETATM   68  H29 UNL     1      -9.224  -3.025  -1.308  1.00  0.00           H  
HETATM   69  H30 UNL     1      -8.034  -4.953  -0.253  1.00  0.00           H  
HETATM   70  H31 UNL     1      -6.198  -4.545   1.349  1.00  0.00           H  
HETATM   71  H32 UNL     1      -5.531  -2.236   1.919  1.00  0.00           H  
HETATM   72  H33 UNL     1      -4.861   1.216  -1.034  1.00  0.00           H  
HETATM   73  H34 UNL     1      -2.645   1.172  -2.145  1.00  0.00           H  
HETATM   74  H35 UNL     1       7.795  -2.239  -1.066  1.00  0.00           H  
HETATM   75  H36 UNL     1       9.709  -3.151  -1.131  1.00  0.00           H  
HETATM   76  H37 UNL     1      11.388  -2.438  -1.445  1.00  0.00           H  
HETATM   77  H38 UNL     1       9.971  -1.784  -2.287  1.00  0.00           H  
CONECT    1    2   40   41   42
CONECT    2    3
CONECT    3    4    4   37
CONECT    4    5   43
CONECT    5    6    6   44
CONECT    6    7   36
CONECT    7    8   45   46
CONECT    8    9   47   48
CONECT    9   10   11
CONECT   10   49   50   51
CONECT   11   12   52   53
CONECT   12   13   54   55
CONECT   13   14   56   57
CONECT   14   15
CONECT   15   16   16   35
CONECT   16   17   58
CONECT   17   18   18   59
CONECT   18   19   34
CONECT   19   20   20   21   21
CONECT   19   22
CONECT   22   23   33   33
CONECT   23   24   27   27
CONECT   24   25   26   60
CONECT   25   61   62   63
CONECT   26   64   65   66
CONECT   27   28   67
CONECT   28   29   33
CONECT   29   30   30   68
CONECT   30   31   69
CONECT   31   32   32   70
CONECT   32   33   71
CONECT   34   35   35   72
CONECT   35   73
CONECT   36   37   37   74
CONECT   37   38
CONECT   38   39
CONECT   39   75   76   77
END

HMDB0252165
     RDKit          3D
Fantofarone
 77 80  0  0  0  0  0  0  0  0999 V2000
    9.8699    1.6497    2.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8946    0.6675    1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7861    0.0549    1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5401    0.3794    1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3906   -0.2015    1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4849   -1.1447    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -1.7597   -0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -0.9043   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5578    0.4573   -0.9975 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112    1.2547   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.5483   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1318    0.5647   -1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8821    0.6044   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.7734   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    0.7926   -0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.5894    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052    0.6185    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612    0.8424    0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5839    0.8034    1.7468 S   0  0  0  0  0  6  0  0  0  0  0  0
   -5.3436    0.0628    3.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9877    2.1910    2.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888   -0.0342    0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7328    0.5892   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9342    2.0388   -0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8079    2.2594   -1.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7814    2.4985    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4459   -0.4135   -0.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0030   -1.6180   -0.2501 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4221   -2.8540   -0.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7665   -3.9152   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7342   -3.7199    0.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434   -2.4383    1.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0061   -1.3843    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9660    1.0438   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    1.0155   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -1.4872   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8696   -0.8952    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1155   -1.2649   -0.3002 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2952   -2.2091   -1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3272    2.5655    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9170    1.9226    3.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4099    1.2470    3.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023    1.1275    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    0.1010    1.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4687   -2.7690   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4770   -1.8308    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8533   -1.2673   -1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6086   -0.9031   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431    2.2483   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2803    1.2701   -2.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5594    0.6889   -2.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734   -0.2267    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.5453    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0805   -0.3163   -1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    1.4963   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.4216    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.3543    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    0.4120    1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8797    0.4449    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    2.5908   -0.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7986    1.7407   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9912    3.3361   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2896    1.8548   -2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5499    3.5562    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6409    1.8315    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8485    2.4604    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2624   -0.2668   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2245   -3.0245   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0341   -4.9529   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1977   -4.5445    1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5313   -2.2364    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606    1.2160   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    1.1722   -2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7946   -2.2393   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095   -3.1515   -1.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3875   -2.4383   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9714   -1.7841   -2.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 23 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 18 34  1  0
 34 35  2  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37  3  1  0
 35 15  1  0
 33 22  2  0
 33 28  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 13 56  1  0
 13 57  1  0
 16 58  1  0
 17 59  1  0
 24 60  1  0
 25 61  1  0
 25 62  1  0
 25 63  1  0
 26 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 34 72  1  0
 35 73  1  0
 36 74  1  0
 39 75  1  0
 39 76  1  0
 39 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Isopropyl-1-((4-(3-(N-methyl-N-(3,4-dimethoxy-beta-phenethyl)amino)propoxy)benzenesulfonyl))indolizine	HMDB

Chemical Formula

C₃₁H₃₈N₂O₅S

Average Molecular Weight

550.71

Monoisotopic Molecular Weight

550.250143506

IUPAC Name

[2-(3,4-dimethoxyphenyl)ethyl](methyl)[3-(4-{[2-(propan-2-yl)indolizin-1-yl]sulfonyl}phenoxy)propyl]amine

Traditional Name

fantofarone

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(CCN(C)CCCOC2=CC=C(C=C2)S(=O)(=O)C2=C3C=CC=CN3C=C2C(C)C)C=C1

InChI Identifier

InChI=1S/C31H38N2O5S/c1-23(2)27-22-33-18-7-6-9-28(33)31(27)39(34,35)26-13-11-25(12-14-26)38-20-8-17-32(3)19-16-24-10-15-29(36-4)30(21-24)37-5/h6-7,9-15,18,21-23H,8,16-17,19-20H2,1-5H3

InChI Key

ITAMRBIZWGDOHW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Indolizine
Phenethylamine
Benzenesulfonyl group
Pyrrolopyridine
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Aralkylamine
Pyridine
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Sulfone
Sulfonyl
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Azacycle
Ether
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.4	ALOGPS
logP	5.43	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	7.8	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.48 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	157.51 m³·mol⁻¹	ChemAxon
Polarizability	62.24 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	226.005	30932474
DeepCCS	[M-H]-	223.61	30932474
DeepCCS	[M-2H]-	256.493	30932474
DeepCCS	[M+Na]+	231.918	30932474
AllCCS	[M+H]+	234.8	32859911
AllCCS	[M+H-H2O]+	233.2	32859911
AllCCS	[M+NH4]+	236.2	32859911
AllCCS	[M+Na]+	236.6	32859911
AllCCS	[M-H]-	224.7	32859911
AllCCS	[M+Na-2H]-	226.4	32859911
AllCCS	[M+HCOO]-	228.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.1601 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.69 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2074.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	186.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	234.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	180.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	120.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	581.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	518.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	436.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1116.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	470.5 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1528.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	381.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	397.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	254.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	281.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fantofarone	COC1=C(OC)C=C(CCN(C)CCCOC2=CC=C(C=C2)S(=O)(=O)C2=C3C=CC=CN3C=C2C(C)C)C=C1	6338.8	Standard polar	33892256
Fantofarone	COC1=C(OC)C=C(CCN(C)CCCOC2=CC=C(C=C2)S(=O)(=O)C2=C3C=CC=CN3C=C2C(C)C)C=C1	4237.2	Standard non polar	33892256
Fantofarone	COC1=C(OC)C=C(CCN(C)CCCOC2=CC=C(C=C2)S(=O)(=O)C2=C3C=CC=CN3C=C2C(C)C)C=C1	4346.0	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fantofarone 10V, Positive-QTOF	splash10-0udi-0200090000-c928b87ca0630e06f7f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fantofarone 20V, Positive-QTOF	splash10-0aor-0900000000-b86ac2ac22b12d640c33	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fantofarone 40V, Positive-QTOF	splash10-0pvi-0911000000-34b8f27336b7c00da897	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fantofarone 10V, Negative-QTOF	splash10-0005-0109060000-def692f94bb5f80a6050	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fantofarone 20V, Negative-QTOF	splash10-0nmi-0905010000-ef56e431c3ee5a716ca1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fantofarone 40V, Negative-QTOF	splash10-03ds-1914030000-59add26d8333c2e573c5	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

106600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fantofarone

METLIN ID

Not Available

PubChem Compound

119349

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 Fantofarone (HMDB0252165)

MOL for HMDB0252165 (Fantofarone)

3D MOL for HMDB0252165 (Fantofarone)

3D SDF for HMDB0252165 (Fantofarone)

3D-SDF for HMDB0252165 (Fantofarone)

PDB for HMDB0252165 (Fantofarone)

3D PDB for HMDB0252165 (Fantofarone)

SMILES for HMDB0252165 (Fantofarone)

INCHI for HMDB0252165 (Fantofarone)

Structure for HMDB0252165 (Fantofarone)

3D Structure for HMDB0252165 (Fantofarone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra