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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:00:50 UTC

Update Date

2021-09-26 23:04:36 UTC

HMDB ID

HMDB0252189

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Felotaxel

Description

Felotaxel belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review very few articles have been published on Felotaxel. This compound has been identified in human blood as reported by (PMID: 31557052 ). Felotaxel is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Felotaxel 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


  Mrv1652309112112012D          

 39 42  0  0  0  0            999 V2000
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    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914   -3.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 39  1  0  0  0  0
M  END

HMDB0252189
     RDKit          3D
Felotaxel
 71 74  0  0  0  0  0  0  0  0999 V2000
    8.0450    1.5692   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2585    0.3270    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112112012D          

 39 42  0  0  0  0            999 V2000
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  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
 37 38  1  0  0  0  0
  4 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252189

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(CCOC(C(OC2=NC(C)=CC(C)=N2)C(O)=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)

> <INCHI_KEY>
CLSJNXXMIVKULC-UHFFFAOYSA-N

> <FORMULA>
C31H32N2O6

> <MOLECULAR_WEIGHT>
528.605

> <EXACT_MASS>
528.226036758

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.519927878450744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
5.172110818782475

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.939879362398404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4919281681999776

> <JCHEM_PKA_STRONGEST_BASIC>
2.4698775613511894

> <JCHEM_POLAR_SURFACE_AREA>
100.00000000000001

> <JCHEM_REFRACTIVITY>
146.4679

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252189
     RDKit          3D
Felotaxel
 71 74  0  0  0  0  0  0  0  0999 V2000
    8.0450    1.5692   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    1.6640   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.2368   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    0.7458    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    0.3270    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.3917    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.0635    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -1.5220    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.0837    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -1.6703    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.5295   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.6873   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -2.5713   -3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -1.3239   -3.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.2189   -2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.2890   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.8827    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -3.9687    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -5.0683    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -5.0510    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -3.9612    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -2.8835    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.5891    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.1588    1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.1679    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.5470    0.7383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    2.7914    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    3.0507    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    3.8083    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    3.4565    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    4.5868    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    2.1673    1.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.1230    2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -1.5807    3.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -1.0904    3.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    0.8823   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    1.3002   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    1.8008   -2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    1.8618   -3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    2.1552    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    0.5000    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    1.9428   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.6974    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.0513    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    0.1660    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.5813    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -1.6840   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.0332    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -3.6791   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.4727   -3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -1.2864   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.7557   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.6441   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -4.0311    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -5.9191    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -5.8788    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518   -3.9433    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -2.0433   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.3155    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1254    3.2173   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    2.1438    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996    3.9504    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    4.8451    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    5.3894    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    5.0749    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    4.2965    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -1.3025    2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9447   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.8314   -3.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    2.4322   -4.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    2.4021   -3.0145 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
 33 34  2  0
 33 35  1  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37  3  1  0
 16 11  1  0
 22 17  1  0
 32 25  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
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 35 67  1  0
 36 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  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       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       6.668  -8.470   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       5.335 -10.780   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.971  -7.326   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.897  -9.446   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.357  -9.446   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.413  -8.113   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.357  -6.779   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.897  -6.779   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -8.113   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.437 -12.114   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.977 -12.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.747 -13.447   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.977 -14.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.437 -14.781   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667 -13.447   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    9   14   20   26                                             
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   13   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   13   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   32   36                                                       
CONECT   36   35                                                            
CONECT   37   31   38                                                       
CONECT   38   37                                                            
CONECT   39    4                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   84    0
END

COMPND    HMDB0252189
HETATM    1  C1  UNL     1       8.045   1.569  -0.051  1.00  0.00           C  
HETATM    2  O1  UNL     1       6.978   1.664  -0.967  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.716   1.237  -0.521  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.522   0.746   0.752  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.259   0.327   1.172  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.175   0.392   0.332  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.818  -0.063   0.796  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.620  -1.522   0.490  1.00  0.00           C  
HETATM    9  O2  UNL     1       0.489  -2.084   0.889  1.00  0.00           O  
HETATM   10  C8  UNL     1      -0.751  -1.670   0.530  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.929  -1.530  -0.932  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.940  -2.687  -1.703  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.090  -2.571  -3.071  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.228  -1.324  -3.667  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.210  -0.219  -2.858  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.061  -0.289  -1.481  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.657  -2.883   0.849  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.133  -3.969   1.495  1.00  0.00           C  
HETATM   19  C17 UNL     1      -1.951  -5.068   1.783  1.00  0.00           C  
HETATM   20  C18 UNL     1      -3.269  -5.051   1.418  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.812  -3.961   0.765  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.979  -2.884   0.490  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.274  -0.589   1.390  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.577  -0.159   1.058  1.00  0.00           O  
HETATM   25  C22 UNL     1      -2.986   1.168   1.052  1.00  0.00           C  
HETATM   26  N1  UNL     1      -4.219   1.547   0.738  1.00  0.00           N  
HETATM   27  C23 UNL     1      -4.668   2.791   0.715  1.00  0.00           C  
HETATM   28  C24 UNL     1      -6.079   3.051   0.342  1.00  0.00           C  
HETATM   29  C25 UNL     1      -3.805   3.808   1.039  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.495   3.456   1.376  1.00  0.00           C  
HETATM   31  C27 UNL     1      -1.593   4.587   1.721  1.00  0.00           C  
HETATM   32  N2  UNL     1      -2.113   2.167   1.378  1.00  0.00           N  
HETATM   33  C28 UNL     1      -1.370  -1.123   2.812  1.00  0.00           C  
HETATM   34  O4  UNL     1      -0.367  -1.581   3.394  1.00  0.00           O  
HETATM   35  O5  UNL     1      -2.589  -1.090   3.444  1.00  0.00           O  
HETATM   36  C29 UNL     1       3.376   0.882  -0.935  1.00  0.00           C  
HETATM   37  C30 UNL     1       4.627   1.300  -1.360  1.00  0.00           C  
HETATM   38  O6  UNL     1       4.824   1.801  -2.659  1.00  0.00           O  
HETATM   39  C31 UNL     1       3.683   1.862  -3.523  1.00  0.00           C  
HETATM   40  H1  UNL     1       7.772   2.155   0.865  1.00  0.00           H  
HETATM   41  H2  UNL     1       8.120   0.500   0.293  1.00  0.00           H  
HETATM   42  H3  UNL     1       8.996   1.943  -0.446  1.00  0.00           H  
HETATM   43  H4  UNL     1       6.381   0.697   1.409  1.00  0.00           H  
HETATM   44  H5  UNL     1       4.136  -0.051   2.168  1.00  0.00           H  
HETATM   45  H6  UNL     1       1.682   0.166   1.861  1.00  0.00           H  
HETATM   46  H7  UNL     1       1.119   0.581   0.198  1.00  0.00           H  
HETATM   47  H8  UNL     1       1.840  -1.684  -0.608  1.00  0.00           H  
HETATM   48  H9  UNL     1       2.474  -2.033   1.062  1.00  0.00           H  
HETATM   49  H10 UNL     1      -0.836  -3.679  -1.288  1.00  0.00           H  
HETATM   50  H11 UNL     1      -1.099  -3.473  -3.675  1.00  0.00           H  
HETATM   51  H12 UNL     1      -1.344  -1.286  -4.750  1.00  0.00           H  
HETATM   52  H13 UNL     1      -1.320   0.756  -3.343  1.00  0.00           H  
HETATM   53  H14 UNL     1      -1.052   0.644  -0.951  1.00  0.00           H  
HETATM   54  H15 UNL     1      -0.113  -4.031   1.801  1.00  0.00           H  
HETATM   55  H16 UNL     1      -1.545  -5.919   2.288  1.00  0.00           H  
HETATM   56  H17 UNL     1      -3.954  -5.879   1.616  1.00  0.00           H  
HETATM   57  H18 UNL     1      -4.852  -3.943   0.474  1.00  0.00           H  
HETATM   58  H19 UNL     1      -3.420  -2.043  -0.022  1.00  0.00           H  
HETATM   59  H20 UNL     1      -0.670   0.316   1.498  1.00  0.00           H  
HETATM   60  H21 UNL     1      -6.125   3.217  -0.770  1.00  0.00           H  
HETATM   61  H22 UNL     1      -6.672   2.144   0.569  1.00  0.00           H  
HETATM   62  H23 UNL     1      -6.500   3.950   0.839  1.00  0.00           H  
HETATM   63  H24 UNL     1      -4.120   4.845   1.035  1.00  0.00           H  
HETATM   64  H25 UNL     1      -1.670   5.389   0.929  1.00  0.00           H  
HETATM   65  H26 UNL     1      -1.983   5.075   2.656  1.00  0.00           H  
HETATM   66  H27 UNL     1      -0.538   4.297   1.800  1.00  0.00           H  
HETATM   67  H28 UNL     1      -3.474  -1.303   2.997  1.00  0.00           H  
HETATM   68  H29 UNL     1       2.546   0.945  -1.615  1.00  0.00           H  
HETATM   69  H30 UNL     1       3.393   0.831  -3.816  1.00  0.00           H  
HETATM   70  H31 UNL     1       3.995   2.432  -4.417  1.00  0.00           H  
HETATM   71  H32 UNL     1       2.846   2.402  -3.014  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
CONECT   10   11   17   23
CONECT   11   12   12   16
CONECT   12   13   49
CONECT   13   14   14   50
CONECT   14   15   51
CONECT   15   16   16   52
CONECT   16   53
CONECT   17   18   18   22
CONECT   18   19   54
CONECT   19   20   20   55
CONECT   20   21   56
CONECT   21   22   22   57
CONECT   22   58
CONECT   23   24   33   59
CONECT   24   25
CONECT   25   26   26   32
CONECT   26   27
CONECT   27   28   29   29
CONECT   28   60   61   62
CONECT   29   30   63
CONECT   30   31   32   32
CONECT   31   64   65   66
CONECT   33   34   34   35
CONECT   35   67
CONECT   36   37   37   68
CONECT   37   38
CONECT   38   39
CONECT   39   69   70   71
END

HMDB0252189
     RDKit          3D
Felotaxel
 71 74  0  0  0  0  0  0  0  0999 V2000
    8.0450    1.5692   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    1.6640   -0.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.2368   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    0.7458    0.7516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2585    0.3270    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747    0.3917    0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185   -0.0635    0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -1.5220    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.0837    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7508   -1.6703    0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.5295   -0.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.6873   -1.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -2.5713   -3.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279   -1.3239   -3.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2098   -0.2189   -2.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -0.2890   -1.4815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.8827    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -3.9687    1.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9507   -5.0683    1.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694   -5.0510    1.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -3.9612    0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -2.8835    0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.5891    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774   -0.1588    1.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9856    1.1679    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189    1.5470    0.7383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6681    2.7914    0.7146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0790    3.0507    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    3.8083    1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    3.4565    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5933    4.5868    1.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    2.1673    1.3777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3698   -1.1230    2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3669   -1.5807    3.3941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888   -1.0904    3.4436 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    0.8823   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    1.3002   -1.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    1.8008   -2.6590 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    1.8618   -3.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7721    2.1552    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    0.5000    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    1.9428   -0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.6974    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.0513    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    0.1660    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192    0.5813    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8402   -1.6840   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -2.0332    1.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -3.6791   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -3.4727   -3.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3438   -1.2864   -4.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200    0.7557   -3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.6441   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1127   -4.0311    1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449   -5.9191    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -5.8788    1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518   -3.9433    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4203   -2.0433   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699    0.3155    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1254    3.2173   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6723    2.1438    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996    3.9504    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1202    4.8451    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    5.3894    0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    5.0749    2.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    4.2965    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737   -1.3025    2.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5455    0.9447   -1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.8314   -3.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9953    2.4322   -4.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456    2.4021   -3.0145 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
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 10 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 10 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 23 33  1  0
 33 34  2  0
 33 35  1  0
  6 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 37  3  1  0
 16 11  1  0
 22 17  1  0
 32 25  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
 12 49  1  0
 13 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 18 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 22 58  1  0
 23 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 35 67  1  0
 36 68  1  0
 39 69  1  0
 39 70  1  0
 39 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₁H₃₂N₂O₆

Average Molecular Weight

528.605

Monoisotopic Molecular Weight

528.226036758

IUPAC Name

3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid

Traditional Name

3-[2-(3,4-dimethoxyphenyl)ethoxy]-2-[(4,6-dimethylpyrimidin-2-yl)oxy]-3,3-diphenylpropanoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(CCOC(C(OC2=NC(C)=CC(C)=N2)C(O)=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C31H32N2O6/c1-21-19-22(2)33-30(32-21)39-28(29(34)35)31(24-11-7-5-8-12-24,25-13-9-6-10-14-25)38-18-17-23-15-16-26(36-3)27(20-23)37-4/h5-16,19-20,28H,17-18H2,1-4H3,(H,34,35)

InChI Key

CLSJNXXMIVKULC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
3-phenylpropanoic-acid
Tyrosol derivative
Dimethoxybenzene
O-dimethoxybenzene
Benzylether
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Alkyl aryl ether
Pyrimidine
Monosaccharide
Heteroaromatic compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	5.15	ALOGPS
logP	5.17	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	2.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	146.47 m³·mol⁻¹	ChemAxon
Polarizability	55.52 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]+	219.812	30932474
DeepCCS	[M-H]-	217.417	30932474
DeepCCS	[M-2H]-	250.359	30932474
DeepCCS	[M+Na]+	226.393	30932474
AllCCS	[M+H]+	230.5	32859911
AllCCS	[M+H-H2O]+	228.8	32859911
AllCCS	[M+NH4]+	232.0	32859911
AllCCS	[M+Na]+	232.5	32859911
AllCCS	[M-H]-	217.5	32859911
AllCCS	[M+Na-2H]-	218.0	32859911
AllCCS	[M+HCOO]-	218.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Felotaxel	COC1=C(OC)C=C(CCOC(C(OC2=NC(C)=CC(C)=N2)C(O)=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	5014.4	Standard polar	33892256
Felotaxel	COC1=C(OC)C=C(CCOC(C(OC2=NC(C)=CC(C)=N2)C(O)=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	3754.3	Standard non polar	33892256
Felotaxel	COC1=C(OC)C=C(CCOC(C(OC2=NC(C)=CC(C)=N2)C(O)=O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1	3749.7	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 - Felotaxel GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Felotaxel GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - Felotaxel 10V, Positive-QTOF	splash10-01t9-0201090000-09ca4a591fe2d911d596	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felotaxel 20V, Positive-QTOF	splash10-004i-1901010000-0f75f5877ba9d632bd6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felotaxel 40V, Positive-QTOF	splash10-0059-6903010000-7d34da254f970cc02569	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felotaxel 10V, Negative-QTOF	splash10-0059-0803890000-216ecec0fd6be09fa21d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felotaxel 20V, Negative-QTOF	splash10-00di-6904200000-0dc15f409399a59d85e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Felotaxel 40V, Negative-QTOF	splash10-022c-4914100000-dd570e0d54265cfc0038	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

4938288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6433100

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 Felotaxel (HMDB0252189)

MOL for HMDB0252189 (Felotaxel)

3D MOL for HMDB0252189 (Felotaxel)

3D SDF for HMDB0252189 (Felotaxel)

3D-SDF for HMDB0252189 (Felotaxel)

PDB for HMDB0252189 (Felotaxel)

3D PDB for HMDB0252189 (Felotaxel)

SMILES for HMDB0252189 (Felotaxel)

INCHI for HMDB0252189 (Felotaxel)

Structure for HMDB0252189 (Felotaxel)

3D Structure for HMDB0252189 (Felotaxel)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra