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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:50 UTC

Update Date

2022-03-07 02:51:44 UTC

HMDB ID

HMDB0014758

Secondary Accession Numbers

HMDB14758

Metabolite Identification

Common Name

Triamcinolone

Description

Triamcinolone is only found in individuals that have used or taken this drug. It is a glucocorticoid given, as the free alcohol or in esterified form, orally, intramuscularly, by local injection, by inhalation, or applied topically in the management of various disorders in which corticosteroids are indicated. (From Martindale, The Extra Pharmacopoeia, 30th ed, p739)The antiinflammatory actions of corticosteroids are thought to involve lipocortins, phospholipase A2 inhibitory proteins which, through inhibition of arachidonic acid, control the biosynthesis of prostaglandins and leukotrienes. Firstly, however, these glucocorticoids bind to the glucocorticoid receptors which translocate into the nucleus and bind DNA (GRE) and change genetic expression both positively and negatively. The immune system is suppressed by corticosteroids due to a decrease in the function of the lymphatic system, a reduction in immunoglobulin and complement concentrations, the precipitation of lymphocytopenia, and interference with antigen-antibody binding.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

620
  Mrv1652305271900312D          

 30 33  0  0  1  0            999 V2000
    4.1400   -0.1892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3614   -0.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  1  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0014758
     RDKit          3D
Triamcinolone
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.3468    1.2233    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.4610   -0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7684    1.1861   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2098   -1.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0380    2.4037   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.0017   -0.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4558   -0.9208   -1.5644 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.7207    0.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1085   -2.0822    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -2.1846    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.1938    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.5504   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -0.6156   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3218   -1.0039   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    0.7362   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.0663   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    0.1803    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7316    0.7393    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -0.9067    0.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7756   -1.6975    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -1.3723    0.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1719   -2.0907   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.0992   -0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0909    0.2850   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    0.8662    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.8037    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    1.7251   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    2.3653    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    2.1248    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    1.6750    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.6752    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6741   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.2211   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    1.3866   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    3.1745   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.1632    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -2.3896    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -2.8121    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.1403    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -3.1986    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -2.5617   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4253   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    2.0845   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.0942    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    1.5858    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.0416    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -1.2749   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.3670    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -2.7666    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -1.5206    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -2.9751   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.0576   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    2.4907   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177    1.0727   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.5711    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6  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  1
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 19  2  1  0
 23  2  1  0
 17  6  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  6
  5 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
M  END

620
  Mrv1652305271900312D          

 30 33  0  0  1  0            999 V2000
    4.1400   -0.1892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    1.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9559    0.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   -0.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.4021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.0038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0993   -0.8212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3849   -1.2337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.8212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8799    0.2553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3849    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6703    0.0038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3614   -0.4087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9196   -1.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3981   -2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0993    0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6572   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5482    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6435   -0.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550   -0.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1413   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1691   -1.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589   -1.5593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 12  2  1  6  0  0  0
 15  3  1  1  0  0  0
 16  4  1  6  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  1  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  1  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014758

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
GFNANZIMVAIWHM-OBYCQNJPSA-N

> <FORMULA>
C21H27FO6

> <MOLECULAR_WEIGHT>
394.4339

> <EXACT_MASS>
394.179166801

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.79913298968786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.241693246333333

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.40199652732899

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751342957737346

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3242114589177625

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
99.38279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014758
     RDKit          3D
Triamcinolone
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.3468    1.2233    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.4610   -0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7684    1.1861   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2098   -1.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0380    2.4037   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.0017   -0.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4558   -0.9208   -1.5644 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.7207    0.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1085   -2.0822    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -2.1846    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.1938    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.5504   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -0.6156   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3218   -1.0039   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    0.7362   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.0663   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    0.1803    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7316    0.7393    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -0.9067    0.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7756   -1.6975    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -1.3723    0.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1719   -2.0907   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.0992   -0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0909    0.2850   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    0.8662    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.8037    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    1.7251   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    2.3653    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    2.1248    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    1.6750    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.6752    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6741   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.2211   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    1.3866   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    3.1745   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.1632    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -2.3896    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -2.8121    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.1403    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -3.1986    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -2.5617   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4253   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    2.0845   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.0942    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    1.5858    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.0416    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -1.2749   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.3670    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -2.7666    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -1.5206    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -2.9751   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.0576   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    2.4907   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177    1.0727   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.5711    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6  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  1
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 19  2  1  0
 23  2  1  0
 17  6  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  6
  5 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
M  END

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 620                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  F   UNK     0       7.728  -0.353   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      12.369   1.942   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       7.384   0.777   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      15.281  -0.763   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      15.496   0.751   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      15.179   3.814   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080  -4.694   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.385   0.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.385  -1.533   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.052  -2.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.718  -1.533   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.842   0.477   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.052   0.777   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.842  -2.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.718   0.007   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.741  -0.763   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.317  -2.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.076  -3.907   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.385   1.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.693  -4.719   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.304  -3.917   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.090   1.379   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.801  -0.862   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.889  -1.445   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.864  -4.764   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.932   2.911   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.430  -2.258   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.417  -3.929   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0      11.516  -2.758   0.000  0.00  0.00           H+0
HETATM   30  H   UNK     0      11.123  -2.911   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   12                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   22                                                            
CONECT    6   26                                                            
CONECT    7   28                                                            
CONECT    8    9   12   13   19                                             
CONECT    9    8   10   14   29                                             
CONECT   10    9   11   18   30                                             
CONECT   11    1   10   15   17                                             
CONECT   12    2    8   16   22                                             
CONECT   13    8   15                                                       
CONECT   14    9   16                                                       
CONECT   15    3   11   13                                                  
CONECT   16    4   12   14                                                  
CONECT   17   11   21   23   24                                             
CONECT   18   10   20                                                       
CONECT   19    8                                                            
CONECT   20   18   21                                                       
CONECT   21   17   20   25                                                  
CONECT   22    5   12   26                                                  
CONECT   23   17                                                            
CONECT   24   17   27                                                       
CONECT   25   21   28                                                       
CONECT   26    6   22                                                       
CONECT   27   24   28                                                       
CONECT   28    7   25   27                                                  
CONECT   29    9                                                            
CONECT   30   10                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0014758
HETATM    1  C1  UNL     1       1.347   1.223   1.247  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.467   0.461  -0.026  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.768   1.186  -1.154  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.707   1.210  -1.039  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.038   2.404  -0.355  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.357   0.002  -0.511  1.00  0.00           C  
HETATM    7  F1  UNL     1      -1.456  -0.921  -1.564  1.00  0.00           F  
HETATM    8  C6  UNL     1      -0.555  -0.721   0.564  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.109  -2.082   0.864  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.579  -2.185   0.940  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.324  -1.194   0.159  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.469  -1.550  -0.386  1.00  0.00           C  
HETATM   13  C11 UNL     1      -5.234  -0.616  -1.159  1.00  0.00           C  
HETATM   14  O2  UNL     1      -6.322  -1.004  -1.660  1.00  0.00           O  
HETATM   15  C12 UNL     1      -4.741   0.736  -1.341  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.583   1.066  -0.779  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.741   0.180   0.021  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.732   0.739   1.448  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.811  -0.907   0.008  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.776  -1.697   0.802  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.074  -1.372   0.043  1.00  0.00           C  
HETATM   22  O3  UNL     1       3.172  -2.091  -1.125  1.00  0.00           O  
HETATM   23  C19 UNL     1       2.880   0.099  -0.350  1.00  0.00           C  
HETATM   24  O4  UNL     1       3.091   0.285  -1.723  1.00  0.00           O  
HETATM   25  C20 UNL     1       3.847   0.866   0.456  1.00  0.00           C  
HETATM   26  O5  UNL     1       3.843   0.804   1.659  1.00  0.00           O  
HETATM   27  C21 UNL     1       4.838   1.725  -0.224  1.00  0.00           C  
HETATM   28  O6  UNL     1       5.661   2.365   0.711  1.00  0.00           O  
HETATM   29  H1  UNL     1       2.008   2.125   1.157  1.00  0.00           H  
HETATM   30  H2  UNL     1       0.327   1.675   1.385  1.00  0.00           H  
HETATM   31  H3  UNL     1       1.574   0.675   2.158  1.00  0.00           H  
HETATM   32  H4  UNL     1       1.072   0.674  -2.110  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.166   2.221  -1.242  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.115   1.387  -2.081  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.939   3.174  -0.995  1.00  0.00           H  
HETATM   36  H8  UNL     1      -0.524  -0.163   1.500  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.679  -2.390   1.859  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.666  -2.812   0.135  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.965  -2.140   2.002  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.869  -3.199   0.588  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.836  -2.562  -0.248  1.00  0.00           H  
HETATM   42  H14 UNL     1      -5.331   1.425  -1.927  1.00  0.00           H  
HETATM   43  H15 UNL     1      -3.261   2.085  -0.945  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.757   1.094   1.683  1.00  0.00           H  
HETATM   45  H17 UNL     1      -2.061   1.586   1.575  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.440  -0.042   2.184  1.00  0.00           H  
HETATM   47  H19 UNL     1       0.816  -1.275  -1.038  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.899  -1.367   1.838  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.537  -2.767   0.713  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.895  -1.521   0.741  1.00  0.00           H  
HETATM   51  H23 UNL     1       3.567  -2.975  -1.005  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.982  -0.058  -1.973  1.00  0.00           H  
HETATM   53  H25 UNL     1       4.354   2.491  -0.882  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.518   1.073  -0.834  1.00  0.00           H  
HETATM   55  H27 UNL     1       5.099   2.571   1.506  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   19   23
CONECT    3    4   32   33
CONECT    4    5    6   34
CONECT    5   35
CONECT    6    7    8   17
CONECT    8    9   19   36
CONECT    9   10   37   38
CONECT   10   11   39   40
CONECT   11   12   12   17
CONECT   12   13   41
CONECT   13   14   14   15
CONECT   15   16   16   42
CONECT   16   17   43
CONECT   17   18
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   48   49
CONECT   21   22   23   50
CONECT   22   51
CONECT   23   24   25
CONECT   24   52
CONECT   25   26   26   27
CONECT   27   28   53   54
CONECT   28   55
END

HMDB0014758
     RDKit          3D
Triamcinolone
 55 58  0  0  0  0  0  0  0  0999 V2000
    1.3468    1.2233    1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4672    0.4610   -0.0256 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7684    1.1861   -1.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7073    1.2098   -1.0389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0380    2.4037   -0.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3573    0.0017   -0.5106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4558   -0.9208   -1.5644 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.7207    0.5639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1085   -2.0822    0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -2.1846    0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3238   -1.1938    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4691   -1.5504   -0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -0.6156   -1.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3218   -1.0039   -1.6601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    0.7362   -1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.0663   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7415    0.1803    0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7316    0.7393    1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -0.9067    0.0080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7756   -1.6975    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -1.3723    0.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1719   -2.0907   -1.1248 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.0992   -0.3500 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0909    0.2850   -1.7227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8474    0.8662    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8431    0.8037    1.6593 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    1.7251   -0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612    2.3653    0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    2.1248    1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271    1.6750    1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    0.6752    2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6741   -2.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    2.2211   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147    1.3866   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386    3.1745   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -0.1632    1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -2.3896    1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -2.8121    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.1403    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -3.1986    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8360   -2.5617   -0.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3310    1.4253   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612    2.0845   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7572    1.0942    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605    1.5858    1.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4401   -0.0416    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -1.2749   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992   -1.3670    1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373   -2.7666    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -1.5206    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -2.9751   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822   -0.0576   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3535    2.4907   -0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5177    1.0727   -0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0991    2.5711    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6  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  1
  8 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  6
 23 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 19  2  1  0
 23  2  1  0
 17  6  1  0
 17 11  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  6
  5 35  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 12 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  6
 20 48  1  0
 20 49  1  0
 21 50  1  1
 22 51  1  0
 24 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11beta,16alpha,17alpha,21-Tetrahydroxy-9alpha-fluoro-1,4-pregnadiene-3,20-dione	ChEBI
9-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	ChEBI
9alpha-Fluoro-11beta,16alpha,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	ChEBI
9alpha-Fluoro-11beta,16alpha,17alpha,21-tetrahydroxypregna-1,4-diene-3,20-dione	ChEBI
9alpha-Fluoro-16alpha-hydroxyprednisolone	ChEBI
Fluoxyprednisolone	ChEBI
Triamcinolona	ChEBI
Triamcinolonum	ChEBI
Aristocort	Kegg
Kenacort	Kegg
11b,16a,17a,21-Tetrahydroxy-9a-fluoro-1,4-pregnadiene-3,20-dione	Generator
11Β,16α,17α,21-tetrahydroxy-9α-fluoro-1,4-pregnadiene-3,20-dione	Generator
9-Fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	Generator
9-Fluoro-11β,16α,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	Generator
9a-Fluoro-11b,16a,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	Generator
9Α-fluoro-11β,16α,17,21-tetrahydroxypregna-1,4-diene-3,20-dione	Generator
9a-Fluoro-11b,16a,17a,21-tetrahydroxypregna-1,4-diene-3,20-dione	Generator
9Α-fluoro-11β,16α,17α,21-tetrahydroxypregna-1,4-diene-3,20-dione	Generator
9a-Fluoro-16a-hydroxyprednisolone	Generator
9Α-fluoro-16α-hydroxyprednisolone	Generator
Fluoxiprednisolone	HMDB
Triamcinalone	HMDB
Triamcinolone acetonide	HMDB
Triamcinolone diacetate	HMDB
Triamcinolone hexacetonide	HMDB
Volon	HMDB

Chemical Formula

C₂₁H₂₇FO₆

Average Molecular Weight

394.4339

Monoisotopic Molecular Weight

394.179166801

IUPAC Name

(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-13,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

CAS Registry Number

124-94-7

SMILES

[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

InChI Identifier

InChI=1S/C21H27FO6/c1-18-6-5-12(24)7-11(18)3-4-13-14-8-15(25)21(28,17(27)10-23)19(14,2)9-16(26)20(13,18)22/h5-7,13-16,23,25-26,28H,3-4,8-10H2,1-2H3/t13-,14-,15+,16-,18-,19-,20-,21-/m0/s1

InChI Key

GFNANZIMVAIWHM-OBYCQNJPSA-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
17-hydroxysteroid
16-hydroxysteroid
11-hydroxysteroid
16-alpha-hydroxysteroid
11-beta-hydroxysteroid
Halo-steroid
Oxosteroid
Delta-1,4-steroid
Alpha-hydroxy ketone
Cyclic alcohol
Tertiary alcohol
Fluorohydrin
Cyclic ketone
Halohydrin
Secondary alcohol
Ketone
Polyol
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Alkyl halide
Organofluoride
Alcohol
Alkyl fluoride
Organohalogen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

11beta-hydroxy steroid (CHEBI:9667 )
17alpha-hydroxy steroid (CHEBI:9667 )
glucocorticoid (CHEBI:9667 )
3-oxo Delta(4)-steroid (CHEBI:9667 )
20-oxo steroid (CHEBI:9667 )
fluorinated steroid (CHEBI:9667 )
16alpha-hydroxy steroid (CHEBI:9667 )
21-hydroxy steroid (CHEBI:9667 )
C21-steroid hormone (CHEBI:9667 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	274 - 278 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.85 g/L	Not Available
LogP	0.2	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	186.763	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001182

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.85 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.24	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.38 m³·mol⁻¹	ChemAxon
Polarizability	39.8 Å³	ChemAxon
Number of Rings	4	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-2H]-	224.887	30932474
DeepCCS	[M+Na]+	199.331	30932474
AllCCS	[M+H]+	192.7	32859911
AllCCS	[M+H-H2O]+	190.3	32859911
AllCCS	[M+NH4]+	195.0	32859911
AllCCS	[M+Na]+	195.6	32859911
AllCCS	[M-H]-	195.7	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Triamcinolone	[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	4364.7	Standard polar	33892256
Triamcinolone	[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	2987.1	Standard non polar	33892256
Triamcinolone	[H][C@@]12C[C@@H](O)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C	3114.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Triamcinolone,1TMS,isomer #1	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=O)CO	3387.9	Semi standard non polar	33892256
Triamcinolone,1TMS,isomer #2	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=O)CO	3397.2	Semi standard non polar	33892256
Triamcinolone,1TMS,isomer #3	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO[Si](C)(C)C	3424.9	Semi standard non polar	33892256
Triamcinolone,1TMS,isomer #4	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO	3353.2	Semi standard non polar	33892256
Triamcinolone,1TMS,isomer #5	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=CO)O[Si](C)(C)C	3367.3	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=O)CO	3289.6	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #10	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=CO)O[Si](C)(C)C	3271.7	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #2	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO	3373.8	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #3	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=O)CO[Si](C)(C)C	3359.6	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=CO)O[Si](C)(C)C	3310.1	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=O)CO	3316.1	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #6	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3420.9	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #7	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3338.5	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)CO[Si](C)(C)C	3333.5	Semi standard non polar	33892256
Triamcinolone,2TMS,isomer #9	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3343.9	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO	3290.6	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #10	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3241.8	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=O)CO[Si](C)(C)C	3249.1	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=CO)O[Si](C)(C)C	3213.2	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3380.2	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #5	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3279.1	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #6	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3268.8	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #7	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3326.7	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #8	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3242.5	Semi standard non polar	33892256
Triamcinolone,3TMS,isomer #9	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3320.5	Semi standard non polar	33892256
Triamcinolone,4TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=O)CO[Si](C)(C)C	3301.3	Semi standard non polar	33892256
Triamcinolone,4TMS,isomer #2	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO)O[Si](C)(C)C	3227.0	Semi standard non polar	33892256
Triamcinolone,4TMS,isomer #3	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3194.3	Semi standard non polar	33892256
Triamcinolone,4TMS,isomer #4	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3271.6	Semi standard non polar	33892256
Triamcinolone,4TMS,isomer #5	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3251.5	Semi standard non polar	33892256
Triamcinolone,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3209.8	Semi standard non polar	33892256
Triamcinolone,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3388.8	Standard non polar	33892256
Triamcinolone,5TMS,isomer #1	C[C@]12C[C@H](O[Si](C)(C)C)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O[Si](C)(C)C)[C@]2(O[Si](C)(C)C)C(=CO[Si](C)(C)C)O[Si](C)(C)C	3455.3	Standard polar	33892256
Triamcinolone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	3612.3	Semi standard non polar	33892256
Triamcinolone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@]1(C(=O)CO)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3631.5	Semi standard non polar	33892256
Triamcinolone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3676.3	Semi standard non polar	33892256
Triamcinolone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	3571.3	Semi standard non polar	33892256
Triamcinolone,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3600.8	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	3747.4	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3712.5	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O[Si](C)(C)C(C)(C)C)C(=O)CO	3817.7	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3836.5	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3745.5	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3887.2	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	3774.7	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3807.8	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3813.1	Semi standard non polar	33892256
Triamcinolone,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3811.6	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(O[Si](C)(C)C(C)(C)C)C(=O)CO)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)[C@@]12F	3955.4	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3912.7	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3940.4	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3881.0	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4053.2	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3961.6	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3932.8	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4008.1	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4007.3	Semi standard non polar	33892256
Triamcinolone,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	3938.1	Semi standard non polar	33892256
Triamcinolone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(=O)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4164.7	Semi standard non polar	33892256
Triamcinolone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=CO)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4084.1	Semi standard non polar	33892256
Triamcinolone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4033.1	Semi standard non polar	33892256
Triamcinolone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	4131.2	Semi standard non polar	33892256
Triamcinolone,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]1(O[Si](C)(C)C(C)(C)C)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@]21C	4109.6	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 - Triamcinolone GC-MS (Non-derivatized) - 70eV, Positive	splash10-05q9-4958000000-8d5e298bc84911e269f1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triamcinolone GC-MS (4 TMS) - 70eV, Positive	splash10-014i-1304009000-a6db8dfa34bd6ccf8bd6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triamcinolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Triamcinolone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-2931000000-ee37afbf8c285181a340	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone LC-ESI-qTof , Positive-QTOF	splash10-006t-3970000000-70c8dcf068945a18ecdd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone , positive-QTOF	splash10-006t-3970000000-70c8dcf068945a18ecdd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 30V, Negative-QTOF	splash10-002b-0009000000-139556289d74866f2be3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 20V, Positive-QTOF	splash10-0a70-0296000000-07efad54f91e2f4f8da9	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 10V, Positive-QTOF	splash10-004j-0019000000-2a242af1cc09f059e525	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 20V, Negative-QTOF	splash10-0002-0009000000-8c3845c2bd0bb91f6658	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 90V, Positive-QTOF	splash10-00mo-2910000000-8b5e71de002c589e636a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 30V, Positive-QTOF	splash10-020a-0490000000-0f3f7ce5872fa7f7533a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 40V, Positive-QTOF	splash10-0592-0790000000-f2eacbf26900597c87ff	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 10V, Negative-QTOF	splash10-0002-0009000000-471ea538b5d986e0c4df	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 45V, Positive-QTOF	splash10-00dj-1960000000-5d9e6e746dc765305042	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 15V, Negative-QTOF	splash10-0002-0009000000-ce41bd6a5080c4c10c1c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 50V, Positive-QTOF	splash10-0592-0960000000-cd971a61830ca6619b63	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 45V, Positive-QTOF	splash10-00dj-1960000000-b64d7111d5289725129b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 30V, Positive-QTOF	splash10-01rj-0491000000-c7e04bfdda68e0cbc0a7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 40V, Negative-QTOF	splash10-004i-0009000000-a7af8c93633183e5865e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 30V, Negative-QTOF	splash10-002b-0009000000-9f249447972141b9bceb	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 50V, Positive-QTOF	splash10-0592-0960000000-a77f2165c6e21f53b6c3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Triamcinolone 15V, Positive-QTOF	splash10-0a4r-0279000000-2f221b536c1c36be4e8c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triamcinolone 10V, Positive-QTOF	splash10-004j-0009000000-7c85eb6f9e8e9630084d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triamcinolone 20V, Positive-QTOF	splash10-0a4i-6039000000-53d51d2a92776995454c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triamcinolone 40V, Positive-QTOF	splash10-0ap0-2194000000-072453c8d1ed2f28f6f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triamcinolone 10V, Negative-QTOF	splash10-000f-0009000000-35cd67a7424fc78754b7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triamcinolone 20V, Negative-QTOF	splash10-0a4i-4009000000-2aa7a537a1470cde7169	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Triamcinolone 40V, Negative-QTOF	splash10-0aou-6049000000-68d446beab8eb3cdcbcc	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00620	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00620	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00620

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Triamcinolone

METLIN ID

Not Available

PubChem Compound

31307

PDB ID

Not Available

ChEBI ID

9667

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)

Download (PDF)

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Triamcinolone (HMDB0014758)

MOL for HMDB0014758 (Triamcinolone)

3D MOL for HMDB0014758 (Triamcinolone)

3D SDF for HMDB0014758 (Triamcinolone)

3D-SDF for HMDB0014758 (Triamcinolone)

PDB for HMDB0014758 (Triamcinolone)

3D PDB for HMDB0014758 (Triamcinolone)

SMILES for HMDB0014758 (Triamcinolone)

INCHI for HMDB0014758 (Triamcinolone)

Structure for HMDB0014758 (Triamcinolone)

3D Structure for HMDB0014758 (Triamcinolone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra