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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:06:33 UTC

Update Date

2021-09-26 23:04:43 UTC

HMDB ID

HMDB0252255

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fiduxosin

Description

Fiduxosin belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. Based on a literature review a significant number of articles have been published on Fiduxosin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fiduxosin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fiduxosin 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

  Mrv1652309112112062D          

 40 46  0  0  0  0            999 V2000
    5.4695    6.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    5.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0718    6.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    6.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    7.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    6.6393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    5.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    5.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    4.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3447    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    3.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0610    5.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

HMDB0252255
     RDKit          3D
Fiduxosin
 69 75  0  0  0  0  0  0  0  0999 V2000
   -6.6330   -1.5373   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -1.0459   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6030    0.2361    1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112112062D          

 40 46  0  0  0  0            999 V2000
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    4.8564    5.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 27 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 39  1  0  0  0  0
 39 40  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252255

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC2=C1C1CN(CCCCN3C(=O)NC4=C(SC5=NC=C(N=C45)C4=CC=CC=C4)C3=O)CC1CO2

> <INCHI_IDENTIFIER>
InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)

> <INCHI_KEY>
WDTAYDBPNYFWDR-UHFFFAOYSA-N

> <FORMULA>
C30H29N5O4S

> <MOLECULAR_WEIGHT>
555.65

> <EXACT_MASS>
555.194025608

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
60.74892574563708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(4-{13-methoxy-8-oxa-4-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-4-yl}butyl)-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraene-4,6-dione

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.287017599275505

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.082642396398217

> <JCHEM_PKA_STRONGEST_BASIC>
9.255937775120644

> <JCHEM_POLAR_SURFACE_AREA>
96.89000000000001

> <JCHEM_REFRACTIVITY>
152.43129999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-{13-methoxy-8-oxa-4-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-4-yl}butyl)-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraene-4,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252255
     RDKit          3D
Fiduxosin
 69 75  0  0  0  0  0  0  0  0999 V2000
   -6.6330   -1.5373   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -1.0459   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996   -0.3765   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6608   -0.1553   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6228    0.5153   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3361    0.9683    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855    0.7333    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    0.0627    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282   -0.1362    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -0.1390    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    0.2361    1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.0448    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.6595   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.2242   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.4921    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.0454    0.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.8808    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    2.0575   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    0.5699   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -0.6808    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -1.5518    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -2.9675    1.0580 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -2.4218    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810   -2.9737    0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -2.2843   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -0.9872   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3222   -0.1352   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415    1.1675   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    2.0220   -2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2678    1.5684   -2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5631    0.2834   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012   -0.5750   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558   -0.4544   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -1.1348    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -1.1818    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -2.0497    1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.8940    2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601    1.1675    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195    1.1978    3.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    1.1947    2.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3753   -2.3599   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -1.8734   -3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0275   -0.6834   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249   -0.5289   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5825    0.6679   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1322    1.4839    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117   -0.9577    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    0.5833   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -1.1642   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -1.1544    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    0.0904    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.7624   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    0.3595   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -0.8489   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    0.7710   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    0.0528    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    1.6059    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.3215   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854   -2.7345   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0200    1.5226   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    3.0329   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996    2.2481   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5666   -0.0769   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8836   -1.5775   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    1.8000    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.2060    3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    2.0350    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    0.3754    3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215    2.1878    3.5274 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 26 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  2  0
 11 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8  3  1  0
 38  9  1  0
 40  7  1  0
 35 16  1  0
 34 20  1  0
 34 23  1  0
 32 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 19 58  1  0
 25 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 37 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 39 69  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      10.210  11.996   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.065  10.966   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.601  11.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.280  12.948   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.816  13.424   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.671  12.393   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.992  10.887   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.456  10.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.776   8.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.110   8.135   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       7.790   6.629   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.258   6.468   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.632   7.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.167   8.350   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.847   9.857   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.820   5.484   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.344   4.019   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.375   2.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.899   1.410   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       7.393   1.090   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.362   2.235   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.838   3.699   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.856   1.914   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.380   0.450   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.840   0.450   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.810  -0.695   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.303  -0.374   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.173   1.090   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.858   2.235   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       2.364   1.914   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0       3.610   2.820   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0      -0.727  -1.519   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.251  -2.984   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.282  -4.128   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.788  -3.808   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.264  -2.343   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.234  -1.199   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0       5.410  -0.695   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       6.917  -0.374   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.947  -1.519   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14    7                                                       
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   39                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   31                                                  
CONECT   24   23   25   38                                                  
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   23                                                       
CONECT   32   27   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   24   39                                                       
CONECT   39   38   20   40                                                  
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

COMPND    HMDB0252255
HETATM    1  C1  UNL     1      -6.633  -1.537  -2.839  1.00  0.00           C  
HETATM    2  O1  UNL     1      -6.428  -1.046  -1.526  1.00  0.00           O  
HETATM    3  C2  UNL     1      -7.400  -0.377  -0.813  1.00  0.00           C  
HETATM    4  C3  UNL     1      -8.661  -0.155  -1.385  1.00  0.00           C  
HETATM    5  C4  UNL     1      -9.623   0.515  -0.661  1.00  0.00           C  
HETATM    6  C5  UNL     1      -9.336   0.968   0.633  1.00  0.00           C  
HETATM    7  C6  UNL     1      -8.086   0.733   1.164  1.00  0.00           C  
HETATM    8  C7  UNL     1      -7.110   0.063   0.451  1.00  0.00           C  
HETATM    9  C8  UNL     1      -5.828  -0.136   1.092  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.609  -0.139   0.222  1.00  0.00           C  
HETATM   11  N1  UNL     1      -3.603   0.236   1.138  1.00  0.00           N  
HETATM   12  C10 UNL     1      -2.273  -0.045   0.930  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.576   0.660  -0.185  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.140   0.224  -0.265  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.685   0.492   0.944  1.00  0.00           C  
HETATM   16  N2  UNL     1       2.025   0.045   0.741  1.00  0.00           N  
HETATM   17  C14 UNL     1       2.937   0.881   0.217  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.543   2.058  -0.080  1.00  0.00           O  
HETATM   19  N3  UNL     1       4.201   0.570  -0.010  1.00  0.00           N  
HETATM   20  C15 UNL     1       4.705  -0.681   0.284  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.810  -1.552   0.815  1.00  0.00           C  
HETATM   22  S1  UNL     1       4.726  -2.968   1.058  1.00  0.00           S  
HETATM   23  C17 UNL     1       6.234  -2.422   0.476  1.00  0.00           C  
HETATM   24  N4  UNL     1       7.481  -2.974   0.338  1.00  0.00           N  
HETATM   25  C18 UNL     1       8.520  -2.284  -0.169  1.00  0.00           C  
HETATM   26  C19 UNL     1       8.251  -0.987  -0.541  1.00  0.00           C  
HETATM   27  C20 UNL     1       9.322  -0.135  -1.114  1.00  0.00           C  
HETATM   28  C21 UNL     1       9.042   1.168  -1.497  1.00  0.00           C  
HETATM   29  C22 UNL     1       9.971   2.022  -2.032  1.00  0.00           C  
HETATM   30  C23 UNL     1      11.268   1.568  -2.204  1.00  0.00           C  
HETATM   31  C24 UNL     1      11.563   0.283  -1.831  1.00  0.00           C  
HETATM   32  C25 UNL     1      10.601  -0.575  -1.286  1.00  0.00           C  
HETATM   33  N5  UNL     1       7.056  -0.454  -0.410  1.00  0.00           N  
HETATM   34  C26 UNL     1       5.976  -1.135   0.105  1.00  0.00           C  
HETATM   35  C27 UNL     1       2.472  -1.182   1.041  1.00  0.00           C  
HETATM   36  O3  UNL     1       1.724  -2.050   1.534  1.00  0.00           O  
HETATM   37  C28 UNL     1      -4.114   0.894   2.255  1.00  0.00           C  
HETATM   38  C29 UNL     1      -5.560   1.168   1.878  1.00  0.00           C  
HETATM   39  C30 UNL     1      -6.520   1.198   3.005  1.00  0.00           C  
HETATM   40  O4  UNL     1      -7.829   1.195   2.451  1.00  0.00           O  
HETATM   41  H1  UNL     1      -7.375  -2.360  -2.781  1.00  0.00           H  
HETATM   42  H2  UNL     1      -5.670  -1.873  -3.259  1.00  0.00           H  
HETATM   43  H3  UNL     1      -7.028  -0.683  -3.440  1.00  0.00           H  
HETATM   44  H4  UNL     1      -8.825  -0.529  -2.390  1.00  0.00           H  
HETATM   45  H5  UNL     1     -10.583   0.668  -1.133  1.00  0.00           H  
HETATM   46  H6  UNL     1     -10.132   1.484   1.141  1.00  0.00           H  
HETATM   47  H7  UNL     1      -5.812  -0.958   1.839  1.00  0.00           H  
HETATM   48  H8  UNL     1      -4.778   0.583  -0.605  1.00  0.00           H  
HETATM   49  H9  UNL     1      -4.406  -1.164  -0.165  1.00  0.00           H  
HETATM   50  H10 UNL     1      -2.152  -1.154   0.738  1.00  0.00           H  
HETATM   51  H11 UNL     1      -1.717   0.090   1.906  1.00  0.00           H  
HETATM   52  H12 UNL     1      -1.689   1.762  -0.153  1.00  0.00           H  
HETATM   53  H13 UNL     1      -2.033   0.359  -1.171  1.00  0.00           H  
HETATM   54  H14 UNL     1      -0.131  -0.849  -0.567  1.00  0.00           H  
HETATM   55  H15 UNL     1       0.337   0.771  -1.112  1.00  0.00           H  
HETATM   56  H16 UNL     1       0.275   0.053   1.895  1.00  0.00           H  
HETATM   57  H17 UNL     1       0.631   1.606   1.130  1.00  0.00           H  
HETATM   58  H18 UNL     1       4.803   1.321  -0.424  1.00  0.00           H  
HETATM   59  H19 UNL     1       9.485  -2.734  -0.269  1.00  0.00           H  
HETATM   60  H20 UNL     1       8.020   1.523  -1.361  1.00  0.00           H  
HETATM   61  H21 UNL     1       9.671   3.033  -2.309  1.00  0.00           H  
HETATM   62  H22 UNL     1      12.000   2.248  -2.628  1.00  0.00           H  
HETATM   63  H23 UNL     1      12.567  -0.077  -1.960  1.00  0.00           H  
HETATM   64  H24 UNL     1      10.884  -1.577  -1.008  1.00  0.00           H  
HETATM   65  H25 UNL     1      -3.591   1.800   2.600  1.00  0.00           H  
HETATM   66  H26 UNL     1      -4.150   0.206   3.131  1.00  0.00           H  
HETATM   67  H27 UNL     1      -5.629   2.035   1.205  1.00  0.00           H  
HETATM   68  H28 UNL     1      -6.335   0.375   3.696  1.00  0.00           H  
HETATM   69  H29 UNL     1      -6.421   2.188   3.527  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   44
CONECT    5    6    6   45
CONECT    6    7   46
CONECT    7    8    8   40
CONECT    8    9
CONECT    9   10   38   47
CONECT   10   11   48   49
CONECT   11   12   37
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   54   55
CONECT   15   16   56   57
CONECT   16   17   35
CONECT   17   18   18   19
CONECT   19   20   58
CONECT   20   21   21   34
CONECT   21   22   35
CONECT   22   23
CONECT   23   24   24   34
CONECT   24   25
CONECT   25   26   26   59
CONECT   26   27   33
CONECT   27   28   28   32
CONECT   28   29   60
CONECT   29   30   30   61
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   64
CONECT   33   34   34
CONECT   35   36   36
CONECT   37   38   65   66
CONECT   38   39   67
CONECT   39   40   68   69
END

HMDB0252255
     RDKit          3D
Fiduxosin
 69 75  0  0  0  0  0  0  0  0999 V2000
   -6.6330   -1.5373   -2.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4277   -1.0459   -1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996   -0.3765   -0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6608   -0.1553   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6228    0.5153   -0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3361    0.9683    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0855    0.7333    1.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1098    0.0627    0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8282   -0.1362    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -0.1390    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    0.2361    1.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.0448    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.6595   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.2242   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6848    0.4921    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    0.0454    0.7412 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9370    0.8808    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431    2.0575   -0.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009    0.5699   -0.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -0.6808    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -1.5518    0.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -2.9675    1.0580 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -2.4218    0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810   -2.9737    0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5195   -2.2843   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2508   -0.9872   -0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3222   -0.1352   -1.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0415    1.1675   -1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708    2.0220   -2.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2678    1.5684   -2.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5631    0.2834   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6012   -0.5750   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558   -0.4544   -0.4098 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -1.1348    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -1.1818    1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238   -2.0497    1.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1144    0.8940    2.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5601    1.1675    1.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5195    1.1978    3.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8291    1.1947    2.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3753   -2.3599   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6704   -1.8734   -3.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0275   -0.6834   -3.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8249   -0.5289   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5825    0.6679   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1322    1.4839    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117   -0.9577    1.8389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    0.5833   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -1.1642   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515   -1.1544    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    0.0904    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6887    1.7624   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    0.3595   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -0.8489   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    0.7710   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2747    0.0528    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    1.6059    1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    1.3215   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4854   -2.7345   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0200    1.5226   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6706    3.0329   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9996    2.2481   -2.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5666   -0.0769   -1.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8836   -1.5775   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    1.8000    2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498    0.2060    3.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6287    2.0350    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    0.3754    3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4215    2.1878    3.5274 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 26 33  1  0
 33 34  2  0
 21 35  1  0
 35 36  2  0
 11 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
  8  3  1  0
 38  9  1  0
 40  7  1  0
 35 16  1  0
 34 20  1  0
 34 23  1  0
 32 27  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  9 47  1  0
 10 48  1  0
 10 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 15 57  1  0
 19 58  1  0
 25 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 37 65  1  0
 37 66  1  0
 38 67  1  0
 39 68  1  0
 39 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₂₉N₅O₄S

Average Molecular Weight

555.65

Monoisotopic Molecular Weight

555.194025608

IUPAC Name

5-(4-{13-methoxy-8-oxa-4-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-4-yl}butyl)-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraene-4,6-dione

Traditional Name

5-(4-{13-methoxy-8-oxa-4-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-4-yl}butyl)-12-phenyl-8-thia-3,5,10,13-tetraazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),9,11-tetraene-4,6-dione

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C1CN(CCCCN3C(=O)NC4=C(SC5=NC=C(N=C45)C4=CC=CC=C4)C3=O)CC1CO2

InChI Identifier

InChI=1S/C30H29N5O4S/c1-38-22-10-7-11-23-24(22)20-16-34(15-19(20)17-39-23)12-5-6-13-35-29(36)27-25(33-30(35)37)26-28(40-27)31-14-21(32-26)18-8-3-2-4-9-18/h2-4,7-11,14,19-20H,5-6,12-13,15-17H2,1H3,(H,33,37)

InChI Key

WDTAYDBPNYFWDR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Thienopyrimidine
Anisole
Phenol ether
Alkyl aryl ether
Pyrimidone
Aralkylamine
Monocyclic benzene moiety
Pyrazine
Pyrimidine
Benzenoid
N-alkylpyrrolidine
Heteroaromatic compound
Pyrrolidine
Vinylogous amide
Thiophene
Tertiary amine
Lactam
Tertiary aliphatic amine
Urea
Azacycle
Oxacycle
Ether
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
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	4.21	ALOGPS
logP	4.29	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	10.08	ChemAxon
pKa (Strongest Basic)	9.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	96.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	152.43 m³·mol⁻¹	ChemAxon
Polarizability	60.75 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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-2H]-	256.099	30932474
DeepCCS	[M+Na]+	231.524	30932474
AllCCS	[M+H]+	226.5	32859911
AllCCS	[M+H-H2O]+	225.2	32859911
AllCCS	[M+NH4]+	227.7	32859911
AllCCS	[M+Na]+	228.0	32859911
AllCCS	[M-H]-	210.3	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	212.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fiduxosin	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)NC4=C(SC5=NC=C(N=C45)C4=CC=CC=C4)C3=O)CC1CO2	5664.0	Standard polar	33892256
Fiduxosin	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)NC4=C(SC5=NC=C(N=C45)C4=CC=CC=C4)C3=O)CC1CO2	4735.8	Standard non polar	33892256
Fiduxosin	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)NC4=C(SC5=NC=C(N=C45)C4=CC=CC=C4)C3=O)CC1CO2	5527.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Fiduxosin,1TMS,isomer #1	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)C4=C(C5=NC(C6=CC=CC=C6)=CN=C5S4)N([Si](C)(C)C)C3=O)CC1CO2	5069.1	Semi standard non polar	33892256
Fiduxosin,1TMS,isomer #1	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)C4=C(C5=NC(C6=CC=CC=C6)=CN=C5S4)N([Si](C)(C)C)C3=O)CC1CO2	4920.8	Standard non polar	33892256
Fiduxosin,1TMS,isomer #1	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)C4=C(C5=NC(C6=CC=CC=C6)=CN=C5S4)N([Si](C)(C)C)C3=O)CC1CO2	6507.0	Standard polar	33892256
Fiduxosin,1TBDMS,isomer #1	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)C4=C(C5=NC(C6=CC=CC=C6)=CN=C5S4)N([Si](C)(C)C(C)(C)C)C3=O)CC1CO2	5223.0	Semi standard non polar	33892256
Fiduxosin,1TBDMS,isomer #1	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)C4=C(C5=NC(C6=CC=CC=C6)=CN=C5S4)N([Si](C)(C)C(C)(C)C)C3=O)CC1CO2	5106.9	Standard non polar	33892256
Fiduxosin,1TBDMS,isomer #1	COC1=CC=CC2=C1C1CN(CCCCN3C(=O)C4=C(C5=NC(C6=CC=CC=C6)=CN=C5S4)N([Si](C)(C)C(C)(C)C)C3=O)CC1CO2	6463.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fiduxosin 10V, Positive-QTOF	splash10-0a4i-0000090000-47e5b32c8791faec9f8a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fiduxosin 20V, Positive-QTOF	splash10-0a4i-0001090000-27077ab6b45127c53ca8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fiduxosin 40V, Positive-QTOF	splash10-0pdi-0227190000-7cc7f05eb7124df5354d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fiduxosin 10V, Negative-QTOF	splash10-0udi-0000090000-ce699ea55b4f0ea59739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fiduxosin 20V, Negative-QTOF	splash10-0uk9-0000090000-de20a4a7382d643244b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fiduxosin 40V, Negative-QTOF	splash10-0ik9-0090040000-7913c72452612a59020a	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

13745460

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18796887

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 Fiduxosin (HMDB0252255)

MOL for HMDB0252255 (Fiduxosin)

3D MOL for HMDB0252255 (Fiduxosin)

3D SDF for HMDB0252255 (Fiduxosin)

3D-SDF for HMDB0252255 (Fiduxosin)

PDB for HMDB0252255 (Fiduxosin)

3D PDB for HMDB0252255 (Fiduxosin)

SMILES for HMDB0252255 (Fiduxosin)

INCHI for HMDB0252255 (Fiduxosin)

Structure for HMDB0252255 (Fiduxosin)

3D Structure for HMDB0252255 (Fiduxosin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra