Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:18:19 UTC

Update Date

2021-09-26 23:04:59 UTC

HMDB ID

HMDB0252417

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Fluticasone furoate

Description

Fluticasone furoate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review a significant number of articles have been published on Fluticasone furoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Fluticasone furoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Fluticasone furoate 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

  Mrv1652309112112182D          

 37 41  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -3.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -3.6084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -4.7273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -1.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -3.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 28 32  1  0  0  0  0
 18 33  1  0  0  0  0
 16 34  1  0  0  0  0
 15 35  1  0  0  0  0
 14 36  1  0  0  0  0
  7 37  1  0  0  0  0
M  END

HMDB0252417
     RDKit          3D
Fluticasone furoate
 66 70  0  0  0  0  0  0  0  0999 V2000
    1.6451    1.1788   -3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.6377   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    1.3307   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.4530   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    0.8075    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    1.4421    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    1.1173    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    2.1755    0.7991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -0.1259    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.1773   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -1.3094   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672   -1.3497   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026   -2.4066   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -2.3220   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.2083    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -1.7685    1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -0.6954    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -1.2057   -1.0798 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -0.9920    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -2.3972    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -0.4501    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    0.9988    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.9166    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    1.0868   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.0792   -0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.0662    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.7872    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.1936    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -2.2284   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -3.0950    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -2.5389    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -1.4417    1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    2.4275   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.2762   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    3.1403   -1.4466 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    2.2304   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.8378   -0.4120 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.6762   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    2.2713   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    0.8732   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.4429   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    2.3154   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.7539   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    2.5491   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.9996   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    1.1085    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    2.5394    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    0.8624    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0778    0.6353   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -3.2649   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.1959   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -1.0845    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.9420    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -2.7846    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.6615    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -2.7451    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.1254   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.5390    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.2800    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    2.5007    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    2.6841    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -2.2840   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -3.9840   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -3.0246    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.7907   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.2868   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 24  2  1  0
 32 28  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 36 66  1  0
M  END

  Mrv1652309112112182D          

 37 41  0  0  0  0            999 V2000
    2.0630   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5929   -3.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1795   -3.6084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -4.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2907   -4.7273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508   -2.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7551   -1.4905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -2.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4404   -2.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1215   -3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7006   -3.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7686   -3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5585   -2.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.1019    0.0000 F   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  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
 28 32  1  0  0  0  0
 18 33  1  0  0  0  0
 16 34  1  0  0  0  0
 15 35  1  0  0  0  0
 14 36  1  0  0  0  0
  7 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252417

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)SCF

> <INCHI_IDENTIFIER>
InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3

> <INCHI_KEY>
XTULMSXFIHGYFS-UHFFFAOYSA-N

> <FORMULA>
C27H29F3O6S

> <MOLECULAR_WEIGHT>
538.58

> <EXACT_MASS>
538.163694317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
51.93304837951587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl furan-2-carboxylate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
4.131889851

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.483973263296377

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.557201403217043

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0979509854192164

> <JCHEM_POLAR_SURFACE_AREA>
93.81000000000002

> <JCHEM_REFRACTIVITY>
130.08479999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252417
     RDKit          3D
Fluticasone furoate
 66 70  0  0  0  0  0  0  0  0999 V2000
    1.6451    1.1788   -3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.6377   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    1.3307   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.4530   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    0.8075    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    1.4421    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    1.1173    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    2.1755    0.7991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -0.1259    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.1773   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -1.3094   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672   -1.3497   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026   -2.4066   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -2.3220   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.2083    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -1.7685    1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -0.6954    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -1.2057   -1.0798 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -0.9920    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -2.3972    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -0.4501    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    0.9988    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.9166    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    1.0868   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.0792   -0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.0662    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.7872    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.1936    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -2.2284   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -3.0950    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -2.5389    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -1.4417    1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    2.4275   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.2762   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    3.1403   -1.4466 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    2.2304   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.8378   -0.4120 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.6762   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    2.2713   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    0.8732   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.4429   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    2.3154   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.7539   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    2.5491   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.9996   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    1.1085    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    2.5394    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    0.8624    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0778    0.6353   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -3.2649   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.1959   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -1.0845    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.9420    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -2.7846    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.6615    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -2.7451    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.1254   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.5390    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.2800    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    2.5007    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    2.6841    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -2.2840   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -3.9840   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -3.0246    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.7907   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.2868   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 24  2  1  0
 32 28  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 36 66  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       3.851  -2.645   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.501  -6.170   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.707  -7.128   0.000  0.00  0.00           O+0
HETATM   22  S   UNK     0       4.068  -6.736   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       3.842  -8.259   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       2.409  -8.824   0.000  0.00  0.00           F+0
HETATM   25  O   UNK     0       4.307  -5.242   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.081  -4.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.276  -2.782   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.661  -4.905   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.345  -4.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.822  -5.111   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.227  -6.531   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.308  -6.404   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.768  -6.781   0.000  0.00  0.00           O+0
HETATM   35  F   UNK     0      11.291  -5.332   0.000  0.00  0.00           F+0
HETATM   36  C   UNK     0      12.243  -5.363   0.000  0.00  0.00           C+0
HETATM   37  F   UNK     0      11.868   0.190   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    8   15   36                                             
CONECT   15   14    5   16   35                                             
CONECT   16   15   17   34                                                  
CONECT   17   16   18                                                       
CONECT   18   17    4   19   33                                             
CONECT   19   18    2   20   25                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
CONECT   33   18                                                            
CONECT   34   16                                                            
CONECT   35   15                                                            
CONECT   36   14                                                            
CONECT   37    7                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   82    0
END

COMPND    HMDB0252417
HETATM    1  C1  UNL     1       1.645   1.179  -3.162  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.895   0.638  -1.967  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.436   1.331  -1.870  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.705   1.453  -0.405  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.004   0.808   0.022  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.585   1.442   1.249  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.084   1.117   1.270  1.00  0.00           C  
HETATM    8  F1  UNL     1      -4.795   2.176   0.799  1.00  0.00           F  
HETATM    9  C8  UNL     1      -4.280  -0.126   0.431  1.00  0.00           C  
HETATM   10  C9  UNL     1      -5.345  -0.177  -0.317  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.637  -1.309  -1.163  1.00  0.00           C  
HETATM   12  O1  UNL     1      -6.667  -1.350  -1.881  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.703  -2.407  -1.161  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.644  -2.322  -0.396  1.00  0.00           C  
HETATM   15  C13 UNL     1      -3.279  -1.208   0.494  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.322  -1.769   1.904  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.901  -0.695   0.142  1.00  0.00           C  
HETATM   18  F2  UNL     1      -1.513  -1.206  -1.080  1.00  0.00           F  
HETATM   19  C16 UNL     1      -0.846  -0.992   1.139  1.00  0.00           C  
HETATM   20  O2  UNL     1      -0.702  -2.397   1.206  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.473  -0.450   0.745  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.504   0.999   0.326  1.00  0.00           C  
HETATM   23  C19 UNL     1       0.768   1.917   1.508  1.00  0.00           C  
HETATM   24  C20 UNL     1       1.663   1.087  -0.663  1.00  0.00           C  
HETATM   25  O3  UNL     1       2.585   0.079  -0.467  1.00  0.00           O  
HETATM   26  C21 UNL     1       3.473  -0.066   0.558  1.00  0.00           C  
HETATM   27  O4  UNL     1       3.508   0.787   1.468  1.00  0.00           O  
HETATM   28  C22 UNL     1       4.376  -1.194   0.610  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.480  -2.228  -0.300  1.00  0.00           C  
HETATM   30  C24 UNL     1       5.466  -3.095   0.126  1.00  0.00           C  
HETATM   31  C25 UNL     1       5.929  -2.539   1.302  1.00  0.00           C  
HETATM   32  O5  UNL     1       5.277  -1.442   1.552  1.00  0.00           O  
HETATM   33  C26 UNL     1       2.113   2.428  -0.988  1.00  0.00           C  
HETATM   34  O6  UNL     1       1.148   3.276  -0.918  1.00  0.00           O  
HETATM   35  S1  UNL     1       3.610   3.140  -1.447  1.00  0.00           S  
HETATM   36  C27 UNL     1       5.084   2.230  -1.624  1.00  0.00           C  
HETATM   37  F3  UNL     1       5.605   1.838  -0.412  1.00  0.00           F  
HETATM   38  H1  UNL     1       2.652   0.676  -3.204  1.00  0.00           H  
HETATM   39  H2  UNL     1       1.735   2.271  -3.165  1.00  0.00           H  
HETATM   40  H3  UNL     1       1.129   0.873  -4.087  1.00  0.00           H  
HETATM   41  H4  UNL     1       0.871  -0.443  -2.037  1.00  0.00           H  
HETATM   42  H5  UNL     1      -0.387   2.315  -2.399  1.00  0.00           H  
HETATM   43  H6  UNL     1      -1.227   0.754  -2.409  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.862   2.549  -0.159  1.00  0.00           H  
HETATM   45  H8  UNL     1      -2.733   1.000  -0.812  1.00  0.00           H  
HETATM   46  H9  UNL     1      -2.176   1.108   2.198  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.492   2.539   1.211  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.440   0.862   2.281  1.00  0.00           H  
HETATM   49  H12 UNL     1      -6.078   0.635  -0.348  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.898  -3.265  -1.786  1.00  0.00           H  
HETATM   51  H14 UNL     1      -2.968  -3.196  -0.443  1.00  0.00           H  
HETATM   52  H15 UNL     1      -2.989  -1.085   2.678  1.00  0.00           H  
HETATM   53  H16 UNL     1      -4.421  -1.942   2.110  1.00  0.00           H  
HETATM   54  H17 UNL     1      -2.880  -2.785   1.945  1.00  0.00           H  
HETATM   55  H18 UNL     1      -1.068  -0.662   2.167  1.00  0.00           H  
HETATM   56  H19 UNL     1      -0.640  -2.745   0.282  1.00  0.00           H  
HETATM   57  H20 UNL     1       0.944  -1.125  -0.017  1.00  0.00           H  
HETATM   58  H21 UNL     1       1.148  -0.539   1.647  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.970   1.280   2.380  1.00  0.00           H  
HETATM   60  H23 UNL     1      -0.150   2.501   1.773  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.540   2.684   1.301  1.00  0.00           H  
HETATM   62  H25 UNL     1       3.857  -2.284  -1.182  1.00  0.00           H  
HETATM   63  H26 UNL     1       5.747  -3.984  -0.402  1.00  0.00           H  
HETATM   64  H27 UNL     1       6.728  -3.025   1.868  1.00  0.00           H  
HETATM   65  H28 UNL     1       5.926   2.791  -2.133  1.00  0.00           H  
HETATM   66  H29 UNL     1       5.007   1.287  -2.224  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   24   41
CONECT    3    4   42   43
CONECT    4    5   22   44
CONECT    5    6   17   45
CONECT    6    7   46   47
CONECT    7    8    9   48
CONECT    9   10   10   15
CONECT   10   11   49
CONECT   11   12   12   13
CONECT   13   14   14   50
CONECT   14   15   51
CONECT   15   16   17
CONECT   16   52   53   54
CONECT   17   18   19
CONECT   19   20   21   55
CONECT   20   56
CONECT   21   22   57   58
CONECT   22   23   24
CONECT   23   59   60   61
CONECT   24   25   33
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   32
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   31   32   64
CONECT   33   34   34   35
CONECT   35   36
CONECT   36   37   65   66
END

HMDB0252417
     RDKit          3D
Fluticasone furoate
 66 70  0  0  0  0  0  0  0  0999 V2000
    1.6451    1.1788   -3.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    0.6377   -1.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4359    1.3307   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050    1.4530   -0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0043    0.8075    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    1.4421    1.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0844    1.1173    1.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951    2.1755    0.7991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2805   -0.1259    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3447   -0.1773   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6375   -1.3094   -1.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6672   -1.3497   -1.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7026   -2.4066   -1.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6442   -2.3220   -0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794   -1.2083    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219   -1.7685    1.9043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005   -0.6954    0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5129   -1.2057   -1.0798 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -0.9920    1.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7023   -2.3972    1.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734   -0.4501    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044    0.9988    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677    1.9166    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    1.0868   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    0.0792   -0.4674 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729   -0.0662    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.7872    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3759   -1.1936    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803   -2.2284   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663   -3.0950    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9290   -2.5389    1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2773   -1.4417    1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    2.4275   -0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481    3.2762   -0.9180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105    3.1403   -1.4466 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    2.2304   -1.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.8378   -0.4120 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    0.6762   -3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7354    2.2713   -3.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294    0.8732   -4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706   -0.4429   -2.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    2.3154   -2.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.7539   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    2.5491   -0.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.9996   -0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    1.1085    2.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917    2.5394    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    0.8624    2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0778    0.6353   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -3.2649   -1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -3.1959   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886   -1.0845    2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.9420    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8798   -2.7846    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0684   -0.6615    2.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6403   -2.7451    0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -1.1254   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.5390    1.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    1.2800    2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    2.5007    1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403    2.6841    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566   -2.2840   -1.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -3.9840   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7276   -3.0246    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9255    2.7907   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0066    1.2868   -2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 24  2  1  0
 32 28  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 36 65  1  0
 36 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Fluticasone furoic acid	Generator

Chemical Formula

C₂₇H₂₉F₃O₆S

Average Molecular Weight

538.58

Monoisotopic Molecular Weight

538.163694317

IUPAC Name

1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl furan-2-carboxylate

Traditional Name

1,8-difluoro-14-{[(fluoromethyl)sulfanyl]carbonyl}-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl furan-2-carboxylate

CAS Registry Number

Not Available

SMILES

CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)SCF

InChI Identifier

InChI=1S/C27H29F3O6S/c1-14-9-16-17-11-19(29)18-10-15(31)6-7-24(18,2)26(17,30)21(32)12-25(16,3)27(14,23(34)37-13-28)36-22(33)20-5-4-8-35-20/h4-8,10,14,16-17,19,21,32H,9,11-13H2,1-3H3

InChI Key

XTULMSXFIHGYFS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Androgen-skeleton
Androstane-skeleton
11-hydroxysteroid
Oxosteroid
Hydroxysteroid
Halo-steroid
6-halo-steroid
9-halo-steroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Furoic acid ester
Furoic acid or derivatives
Heteroaromatic compound
Furan
Cyclic alcohol
Carbothioic s-ester
Cyclic ketone
Thiocarboxylic acid ester
Secondary alcohol
Ketone
Halohydrin
Fluorohydrin
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organofluoride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl fluoride
Alcohol
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 (HMDB: HMDB0252417)

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	3.73	ALOGPS
logP	4.13	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.08 m³·mol⁻¹	ChemAxon
Polarizability	51.93 Å³	ChemAxon
Number of Rings	5	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+H]+	226.268	30932474
DeepCCS	[M-H]-	223.873	30932474
DeepCCS	[M-2H]-	256.758	30932474
DeepCCS	[M+Na]+	232.181	30932474
AllCCS	[M+H]+	219.2	32859911
AllCCS	[M+H-H2O]+	217.6	32859911
AllCCS	[M+NH4]+	220.6	32859911
AllCCS	[M+Na]+	221.0	32859911
AllCCS	[M-H]-	216.0	32859911
AllCCS	[M+Na-2H]-	217.3	32859911
AllCCS	[M+HCOO]-	218.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Fluticasone furoate	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)SCF	4247.2	Standard polar	33892256
Fluticasone furoate	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)SCF	3518.9	Standard non polar	33892256
Fluticasone furoate	CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)C1=CC=CO1)C(=O)SCF	3611.3	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 - Fluticasone furoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Fluticasone furoate 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 - Fluticasone furoate 10V, Positive-QTOF	splash10-000i-0000590000-7b9b6264f440d6c1eb9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluticasone furoate 20V, Positive-QTOF	splash10-01w0-3104790000-87044f1ad89085d9fdb9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluticasone furoate 40V, Positive-QTOF	splash10-00mt-9110010000-ed6393d417c0ebc72878	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluticasone furoate 10V, Negative-QTOF	splash10-00rl-9000550000-48ca3cb99ae5d8487053	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluticasone furoate 20V, Negative-QTOF	splash10-01ox-9000000000-5c62d2bc9ee45f58dc9a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Fluticasone furoate 40V, Negative-QTOF	splash10-00kb-9000000000-2c7a36d1670143f21d68	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

19538714

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Fluticasone furoate

METLIN ID

Not Available

PubChem Compound

20734893

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 Fluticasone furoate (HMDB0252417)

MOL for HMDB0252417 (Fluticasone furoate)

3D MOL for HMDB0252417 (Fluticasone furoate)

3D SDF for HMDB0252417 (Fluticasone furoate)

3D-SDF for HMDB0252417 (Fluticasone furoate)

PDB for HMDB0252417 (Fluticasone furoate)

3D PDB for HMDB0252417 (Fluticasone furoate)

SMILES for HMDB0252417 (Fluticasone furoate)

INCHI for HMDB0252417 (Fluticasone furoate)

Structure for HMDB0252417 (Fluticasone furoate)

3D Structure for HMDB0252417 (Fluticasone furoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra