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 12:38:21 UTC

Update Date

2021-09-26 23:07:13 UTC

HMDB ID

HMDB0253782

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Kenalog

Description

12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Based on a literature review very few articles have been published on 12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosa-14,17-dien-16-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Kenalog is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Kenalog 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


  Mrv1652309112114382D          

 31 35  0  0  0  0            999 V2000
    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -3.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 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
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 17 29  1  0  0  0  0
 16 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END

HMDB0253782
     RDKit          3D
Kenalog
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.3284   -1.9889   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.0555   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.9117   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -1.6233    0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.6993    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.3377    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.7476    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.8574    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -2.2878   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -2.4933   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -1.1362   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -1.0762    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.1839    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.2365    2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    1.3368    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    1.2472   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.0032   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.3517   -2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.0624   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.4741   -2.1222 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    1.4463   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.0877   -2.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.3995   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.7098    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    1.3288    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.5157    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.7326    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    2.2026    2.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    2.4213    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    3.5853    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    0.1417   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -2.6442   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.3708   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -2.6723   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -0.2551   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -0.5351    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -1.9459   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.4995    2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -2.4454    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -1.0030    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.1345   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.6929    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -3.0453    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -2.3012   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -3.2020    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -2.8417   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.9947    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.3155    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.1897   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.6187   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -0.8052   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -1.0864   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.0132    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    3.0558   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.8273   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    2.4612   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.1140    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.9832    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    2.4276    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.8382    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    2.7865   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400    4.2439    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  2  1  0
 26  5  1  0
 24  7  1  0
 19  8  1  0
 17 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
M  END


  Mrv1652309112114382D          

 31 35  0  0  0  0            999 V2000
    3.3696   -3.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -3.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8330   -3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7973   -3.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.2437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6360   -3.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1339   -2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 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
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 18 28  1  0  0  0  0
 17 29  1  0  0  0  0
 16 30  1  0  0  0  0
  2 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253782

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3

> <INCHI_KEY>
YNDXUCZADRHECN-UHFFFAOYSA-N

> <FORMULA>
C24H31FO6

> <MOLECULAR_WEIGHT>
434.504

> <EXACT_MASS>
434.210466881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.22995438778386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.9441178619999984

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.014550623805928

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.401961359021339

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3320861860885884

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
111.58979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253782
     RDKit          3D
Kenalog
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.3284   -1.9889   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.0555   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.9117   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -1.6233    0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.6993    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.3377    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.7476    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.8574    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -2.2878   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -2.4933   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -1.1362   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -1.0762    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.1839    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.2365    2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    1.3368    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    1.2472   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.0032   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.3517   -2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.0624   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.4741   -2.1222 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    1.4463   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.0877   -2.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.3995   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.7098    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    1.3288    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.5157    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.7326    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    2.2026    2.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    2.4213    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    3.5853    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    0.1417   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -2.6442   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.3708   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -2.6723   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -0.2551   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -0.5351    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -1.9459   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.4995    2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -2.4454    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -1.0030    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.1345   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.6929    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -3.0453    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -2.3012   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -3.2020    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -2.8417   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.9947    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.3155    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.1897   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.6187   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -0.8052   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -1.0864   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.0132    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    3.0558   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.8273   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    2.4612   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.1140    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.9832    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    2.4276    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.8382    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    2.7865   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400    4.2439    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  2  1  0
 26  5  1  0
 24  7  1  0
 19  8  1  0
 17 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  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       6.290  -6.006   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.188  -4.755   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.806  -3.344   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.339  -3.497   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.668  -2.719   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.818  -3.743   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.349  -3.573   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.968  -2.163   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.498  -1.993   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.410  -3.234   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.941  -3.065   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.853  -4.305   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.384  -4.136   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.235  -5.716   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.704  -5.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.792  -4.645   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.261  -4.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.643  -6.225   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.112  -6.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.200  -5.153   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.668  -5.001   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.338  -5.779   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.996  -6.506   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.247  -7.404   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.858  -7.542   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       7.390  -7.075   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.888  -6.661   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      14.555  -7.465   0.000  0.00  0.00           O+0
HETATM   29  F   UNK     0      15.173  -6.055   0.000  0.00  0.00           F+0
HETATM   30  C   UNK     0      16.121  -6.149   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.850  -3.992   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22   31                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   20                                                  
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   30                                             
CONECT   17   16    7   18   29                                             
CONECT   18   17   19   28                                                  
CONECT   19   18   20                                                       
CONECT   20   19    6   21   27                                             
CONECT   21   20    4   22   23                                             
CONECT   22   21    2                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   20                                                            
CONECT   28   18                                                            
CONECT   29   17                                                            
CONECT   30   16                                                            
CONECT   31    2                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0253782
HETATM    1  C1  UNL     1      -3.328  -1.989  -1.494  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.509  -1.056  -0.295  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.038  -0.912  -0.176  1.00  0.00           C  
HETATM    4  O1  UNL     1      -3.101  -1.623   0.883  1.00  0.00           O  
HETATM    5  C4  UNL     1      -2.291  -0.699   1.563  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.894  -1.338   1.534  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.319  -0.748   0.313  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.169  -0.857   0.170  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.446  -2.288  -0.333  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.962  -2.493  -0.362  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.593  -1.136  -0.079  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.457  -1.076   0.891  1.00  0.00           C  
HETATM   13  C12 UNL     1       5.110   0.184   1.241  1.00  0.00           C  
HETATM   14  O2  UNL     1       5.938   0.237   2.169  1.00  0.00           O  
HETATM   15  C13 UNL     1       4.727   1.337   0.441  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.853   1.247  -0.535  1.00  0.00           C  
HETATM   17  C15 UNL     1       3.197   0.003  -0.905  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.677  -0.352  -2.342  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.685   0.062  -0.903  1.00  0.00           C  
HETATM   20  F1  UNL     1       1.250  -0.474  -2.122  1.00  0.00           F  
HETATM   21  C18 UNL     1       1.150   1.446  -0.841  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.539   2.088  -2.025  1.00  0.00           O  
HETATM   23  C19 UNL     1      -0.386   1.400  -0.788  1.00  0.00           C  
HETATM   24  C20 UNL     1      -0.747   0.710   0.473  1.00  0.00           C  
HETATM   25  C21 UNL     1      -0.151   1.329   1.699  1.00  0.00           C  
HETATM   26  C22 UNL     1      -2.227   0.516   0.681  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.850   1.733   1.274  1.00  0.00           C  
HETATM   28  O4  UNL     1      -2.524   2.203   2.345  1.00  0.00           O  
HETATM   29  C24 UNL     1      -3.925   2.421   0.524  1.00  0.00           C  
HETATM   30  O5  UNL     1      -4.327   3.585   1.213  1.00  0.00           O  
HETATM   31  O6  UNL     1      -2.870   0.142  -0.491  1.00  0.00           O  
HETATM   32  H1  UNL     1      -2.439  -2.644  -1.384  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.323  -1.371  -2.397  1.00  0.00           H  
HETATM   34  H3  UNL     1      -4.196  -2.672  -1.554  1.00  0.00           H  
HETATM   35  H4  UNL     1      -5.441  -0.255  -0.956  1.00  0.00           H  
HETATM   36  H5  UNL     1      -5.220  -0.535   0.858  1.00  0.00           H  
HETATM   37  H6  UNL     1      -5.436  -1.946  -0.240  1.00  0.00           H  
HETATM   38  H7  UNL     1      -2.631  -0.499   2.581  1.00  0.00           H  
HETATM   39  H8  UNL     1      -0.985  -2.445   1.519  1.00  0.00           H  
HETATM   40  H9  UNL     1      -0.363  -1.003   2.446  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.770  -1.134  -0.594  1.00  0.00           H  
HETATM   42  H11 UNL     1       1.742  -0.693   1.088  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.907  -3.045   0.224  1.00  0.00           H  
HETATM   44  H13 UNL     1       1.109  -2.301  -1.386  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.213  -3.202   0.427  1.00  0.00           H  
HETATM   46  H15 UNL     1       3.344  -2.842  -1.322  1.00  0.00           H  
HETATM   47  H16 UNL     1       4.707  -1.995   1.468  1.00  0.00           H  
HETATM   48  H17 UNL     1       5.168   2.316   0.642  1.00  0.00           H  
HETATM   49  H18 UNL     1       3.632   2.190  -1.083  1.00  0.00           H  
HETATM   50  H19 UNL     1       3.721   0.619  -2.876  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.683  -0.805  -2.257  1.00  0.00           H  
HETATM   52  H21 UNL     1       3.004  -1.086  -2.783  1.00  0.00           H  
HETATM   53  H22 UNL     1       1.470   2.013   0.055  1.00  0.00           H  
HETATM   54  H23 UNL     1       1.518   3.056  -1.896  1.00  0.00           H  
HETATM   55  H24 UNL     1      -0.790   0.827  -1.639  1.00  0.00           H  
HETATM   56  H25 UNL     1      -0.739   2.461  -0.774  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.938   1.114   1.797  1.00  0.00           H  
HETATM   58  H27 UNL     1      -0.614   0.983   2.641  1.00  0.00           H  
HETATM   59  H28 UNL     1      -0.324   2.428   1.644  1.00  0.00           H  
HETATM   60  H29 UNL     1      -4.832   1.838   0.368  1.00  0.00           H  
HETATM   61  H30 UNL     1      -3.575   2.787  -0.470  1.00  0.00           H  
HETATM   62  H31 UNL     1      -4.740   4.244   0.603  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    4   31
CONECT    3   35   36   37
CONECT    4    5
CONECT    5    6   26   38
CONECT    6    7   39   40
CONECT    7    8   24   41
CONECT    8    9   19   42
CONECT    9   10   43   44
CONECT   10   11   45   46
CONECT   11   12   12   17
CONECT   12   13   47
CONECT   13   14   14   15
CONECT   15   16   16   48
CONECT   16   17   49
CONECT   17   18   19
CONECT   18   50   51   52
CONECT   19   20   21
CONECT   21   22   23   53
CONECT   22   54
CONECT   23   24   55   56
CONECT   24   25   26
CONECT   25   57   58   59
CONECT   26   27   31
CONECT   27   28   28   29
CONECT   29   30   60   61
CONECT   30   62
END

HMDB0253782
     RDKit          3D
Kenalog
 62 66  0  0  0  0  0  0  0  0999 V2000
   -3.3284   -1.9889   -1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -1.0555   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -0.9117   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010   -1.6233    0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.6993    1.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8938   -1.3377    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.7476    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.8574    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -2.2878   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -2.4933   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926   -1.1362   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -1.0762    0.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1105    0.1839    1.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    0.2365    2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267    1.3368    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528    1.2472   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1972    0.0032   -0.9054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.3517   -2.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847    0.0624   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.4741   -2.1222 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    1.4463   -0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    2.0877   -2.0247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863    1.3995   -0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7471    0.7098    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    1.3288    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    0.5157    0.6814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    1.7326    1.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    2.2026    2.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9251    2.4213    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272    3.5853    1.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    0.1417   -0.4912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -2.6442   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -1.3708   -2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -2.6723   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4407   -0.2551   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197   -0.5351    0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363   -1.9459   -0.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -0.4995    2.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -2.4454    1.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3625   -1.0030    2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -1.1345   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -0.6929    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068   -3.0453    0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1094   -2.3012   -1.3856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -3.2020    0.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437   -2.8417   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -1.9947    1.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    2.3155    0.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    2.1897   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.6187   -2.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826   -0.8052   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041   -1.0864   -2.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    2.0132    0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5181    3.0558   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    0.8273   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    2.4612   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    1.1140    1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.9832    2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236    2.4276    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8321    1.8382    0.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754    2.7865   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7400    4.2439    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 26 31  1  0
 31  2  1  0
 26  5  1  0
 24  7  1  0
 19  8  1  0
 17 11  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 12 47  1  0
 15 48  1  0
 16 49  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
 22 54  1  0
 23 55  1  0
 23 56  1  0
 25 57  1  0
 25 58  1  0
 25 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cinonide	MeSH
Triamcinolone acetonide	MeSH
Tricort-40	MeSH
Tricort40	MeSH
Acetonide, triamcinolone	MeSH
Azmacort	MeSH
Kenalog 40	MeSH
Kenacort a	MeSH
Tricort 40	MeSH
Kenalog	MeSH

Chemical Formula

C₂₄H₃₁FO₆

Average Molecular Weight

434.504

Monoisotopic Molecular Weight

434.210466881

IUPAC Name

12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

Traditional Name

12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one

CAS Registry Number

Not Available

SMILES

CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(O1)C(=O)CO

InChI Identifier

InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3

InChI Key

YNDXUCZADRHECN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

21-hydroxysteroids

Alternative Parents

Substituents

Progestogin-skeleton
21-hydroxysteroid
Pregnane-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
9-halo-steroid
Halo-steroid
11-hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Ketal
Meta-dioxolane
Alpha-hydroxy ketone
Cyclic alcohol
Ketone
Secondary alcohol
Halohydrin
Cyclic ketone
Fluorohydrin
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Alcohol
Organohalogen compound
Organofluoride
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	2.31	ALOGPS
logP	1.94	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.4	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	111.59 m³·mol⁻¹	ChemAxon
Polarizability	45.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	215.381	30932474
DeepCCS	[M-H]-	213.023	30932474
DeepCCS	[M-2H]-	246.144	30932474
DeepCCS	[M+Na]+	221.677	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	200.2	32859911
AllCCS	[M+NH4]+	204.3	32859911
AllCCS	[M+Na]+	204.9	32859911
AllCCS	[M-H]-	205.3	32859911
AllCCS	[M+Na-2H]-	206.1	32859911
AllCCS	[M+HCOO]-	207.2	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Kenalog,1TMS,isomer #3	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3299.7	Semi standard non polar	33892256
Kenalog,1TMS,isomer #3	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3271.8	Standard non polar	33892256
Kenalog,1TMS,isomer #3	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3736.1	Standard polar	33892256
Kenalog,2TMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	3277.9	Semi standard non polar	33892256
Kenalog,2TMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	3337.8	Standard non polar	33892256
Kenalog,2TMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=O)CO[Si](C)(C)C)O1	3581.8	Standard polar	33892256
Kenalog,2TMS,isomer #2	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3212.9	Semi standard non polar	33892256
Kenalog,2TMS,isomer #2	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3263.8	Standard non polar	33892256
Kenalog,2TMS,isomer #2	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C)O1	3650.4	Standard polar	33892256
Kenalog,3TMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3211.0	Semi standard non polar	33892256
Kenalog,3TMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3351.0	Standard non polar	33892256
Kenalog,3TMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C)O[Si](C)(C)C)O1	3595.1	Standard polar	33892256
Kenalog,1TBDMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO)O1	3538.1	Semi standard non polar	33892256
Kenalog,1TBDMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO)O1	3513.0	Standard non polar	33892256
Kenalog,1TBDMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=O)CO)O1	3771.1	Standard polar	33892256
Kenalog,2TBDMS,isomer #2	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3712.9	Semi standard non polar	33892256
Kenalog,2TBDMS,isomer #2	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3740.0	Standard non polar	33892256
Kenalog,2TBDMS,isomer #2	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO)O[Si](C)(C)C(C)(C)C)O1	3840.1	Standard polar	33892256
Kenalog,3TBDMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3928.9	Semi standard non polar	33892256
Kenalog,3TBDMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3996.0	Standard non polar	33892256
Kenalog,3TBDMS,isomer #1	CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O[Si](C)(C)C(C)(C)C)CC3(C)C2(C(=CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O1	3806.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (Non-derivatized) - 70eV, Positive	splash10-05q9-2980200000-d7ba9d05264acf0f86c7	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Kenalog GC-MS (TBDMS_2_3) - 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 - Kenalog 10V, Positive-QTOF	splash10-00kr-0006900000-bbf974b65b2bd27a2739	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenalog 20V, Positive-QTOF	splash10-000i-0317900000-160ef94f7e7b8a2d2c65	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenalog 40V, Positive-QTOF	splash10-00ar-0941000000-4996bafd7134a1c5fcc9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenalog 10V, Negative-QTOF	splash10-001i-0000900000-b242f78341b06f05648c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenalog 20V, Negative-QTOF	splash10-0059-0009600000-e6f4212ba55829e47bd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kenalog 40V, Negative-QTOF	splash10-0apl-7921200000-db40406cbfae65ef3b9a	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

549644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

633097

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 Kenalog (HMDB0253782)

MOL for HMDB0253782 (Kenalog)

3D MOL for HMDB0253782 (Kenalog)

3D SDF for HMDB0253782 (Kenalog)

3D-SDF for HMDB0253782 (Kenalog)

PDB for HMDB0253782 (Kenalog)

3D PDB for HMDB0253782 (Kenalog)

SMILES for HMDB0253782 (Kenalog)

INCHI for HMDB0253782 (Kenalog)

Structure for HMDB0253782 (Kenalog)

3D Structure for HMDB0253782 (Kenalog)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra