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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:49 UTC

Update Date

2022-03-07 02:51:37 UTC

HMDB ID

HMDB0014433

Secondary Accession Numbers

HMDB14433

Metabolite Identification

Common Name

Amcinonide

Description

Amcinonide is only found in individuals that have used or taken this drug. It is a corticosteroid.The mechanism of the anti-inflammatory activity of the topical steroids, in general, is unclear. However, corticosteroids are thought to act by the induction of phospholipase A2 inhibitory proteins, collectively called lipocortins. It is postulated that these proteins control the biosynthesis of potent mediators of inflammation such as prostaglandins and leukotrienes by inhibiting the release of their common precursor, arachidonic acid. Arachidonic acid is released from membrane phospholipids by phospholipase A2. Amcinonide has affinity for the glucocorticoid receptor. It has weak affinity for the progesterone receptor, and virtually no affinity for the mineralocorticoid, estrogen, or androgen receptors.

Structure

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

288
  Mrv0541 02231214342D          

 39 44  0  0  1  0            999 V2000
    6.7264    1.4552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -1.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851    2.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2941   -0.5576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9715   -0.6955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0086   -0.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3057   -1.4444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0086    0.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1215   -1.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796    0.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.0924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7460    1.1209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7460   -0.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0492    0.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936   -0.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -2.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781   -1.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2108    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975   -0.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722    1.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4936    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -0.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -0.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  1  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 17  4  1  6  0  0  0
  5 22  2  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
  7 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  1  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  6  0  0  0
 13 15  1  0  0  0  0
 13 39  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  6  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0014433
     RDKit          3D
Amcinonide
 71 76  0  0  0  0  0  0  0  0999 V2000
   -3.3322    4.7067   -3.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    3.7150   -2.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    3.7516   -2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    2.7507   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    1.8296   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    1.0223   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.2237   -2.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.0264   -0.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513   -0.1482    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.3199    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -2.2445    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -3.1458    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -2.1638    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -1.1941    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.9995   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -1.3617   -1.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300   -1.9704   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.9979   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7600   -0.9568    0.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2851   -2.2929    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -2.2602    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -1.0261    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.1735    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.0118    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -0.1087    3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    1.2882    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    1.4212    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.2663    0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1583    0.4080   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.1346    0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0801   -0.3714    2.2228 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.4252    0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    2.3819    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.3507    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.3017   -0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3505    0.7516   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    5.6118   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    4.2855   -4.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    4.9941   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.3458   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    1.1922   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.8933    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.6949    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -3.6466    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -3.8799    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -2.6715    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -1.6582    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -1.4439   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.1774    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.3741   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -2.0168   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.9779   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9166   -2.5023    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -3.0682   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -3.1635    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -2.3909   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -2.1475    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    2.1736    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    2.4230    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.5154   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    1.3153   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.6044   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    1.9062    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    3.1613    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    2.3109    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.1095    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.1771   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.8333   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.7999   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
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 13 14  1  0
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 16  8  1  0
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 35  8  1  0
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 30 19  1  0
 28 22  1  0
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 29 64  1  0
 32 65  1  1
 33 66  1  0
 34 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END

288
  Mrv0541 02231214342D          

 39 44  0  0  1  0            999 V2000
    6.7264    1.4552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989   -1.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    1.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    0.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9851    2.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -0.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5796   -0.1451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2941   -0.5576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.0086    0.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5796    0.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2108    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7253    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4936    2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237    0.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8275   -0.9463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0034   -0.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5734   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
 17  4  1  6  0  0  0
  5 22  2  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
  7 34  2  0  0  0  0
  8 35  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 37  1  1  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 38  1  6  0  0  0
 13 15  1  0  0  0  0
 13 39  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  6  0  0  0
 18 28  1  0  0  0  0
 19 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 24 32  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014433

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1

> <INCHI_KEY>
ILKJAFIWWBXGDU-MOGDOJJUSA-N

> <FORMULA>
C28H35FO7

> <MOLECULAR_WEIGHT>
502.5717

> <EXACT_MASS>
502.236681679

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
52.22563069741637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.195263625666665

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.463363079035915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63389907521612

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3934422030309666

> <JCHEM_POLAR_SURFACE_AREA>
99.13

> <JCHEM_REFRACTIVITY>
127.87669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amcinonide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0014433
     RDKit          3D
Amcinonide
 71 76  0  0  0  0  0  0  0  0999 V2000
   -3.3322    4.7067   -3.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    3.7150   -2.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    3.7516   -2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    2.7507   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    1.8296   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    1.0223   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.2237   -2.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.0264   -0.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513   -0.1482    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.3199    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -2.2445    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -3.1458    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -2.1638    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -1.1941    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.9995   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -1.3617   -1.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300   -1.9704   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.9979   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7600   -0.9568    0.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2851   -2.2929    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -2.2602    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -1.0261    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.1735    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.0118    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -0.1087    3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    1.2882    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    1.4212    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.2663    0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1583    0.4080   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.1346    0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0801   -0.3714    2.2228 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.4252    0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    2.3819    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.3507    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.3017   -0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3505    0.7516   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    5.6118   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    4.2855   -4.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    4.9941   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.3458   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    1.1922   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.8933    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.6949    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -3.6466    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -3.8799    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -2.6715    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -1.6582    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -1.4439   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.1774    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.3741   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -2.0168   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.9779   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -1.0963    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -0.9337   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -2.5023    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -3.0682   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -3.1635    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -2.3909   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -2.1475    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    2.1736    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    2.4230    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.5154   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    1.3153   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.6044   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    1.9062    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    3.1613    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    2.3109    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.1095    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.1771   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.8333   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.7999   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 16  8  1  0
 35 18  1  0
 35  8  1  0
 14 10  1  0
 30 19  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  6
 17 51  1  0
 17 52  1  0
 18 53  1  1
 19 54  1  6
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 32 65  1  1
 33 66  1  0
 34 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 288                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0      12.556   2.716   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0       7.767  -1.463   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       8.771  -3.713   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      11.749   3.579   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       8.101   1.345   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       5.645   0.542   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      18.639   4.571   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.728  -1.313   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.415  -0.271   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.749  -1.041   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.280  -1.298   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.083  -0.271   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.904  -2.696   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.083   1.269   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.427  -2.538   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.415   1.269   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.749   2.039   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.459   2.092   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.459  -1.094   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.425   0.909   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.453  -2.952   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.209  -0.191   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.855  -0.303   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.855   1.301   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.134  -4.458   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.119  -2.183   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.460   3.265   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.421   3.763   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.603  -4.621   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.975  -3.214   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.715  -0.565   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.308   2.125   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.855   4.621   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.308   3.796   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.151   0.168   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.080   1.275   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0      12.745  -1.766   0.000  0.00  0.00           H+0
HETATM   38  H   UNK     0      13.073  -1.503   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.404  -3.822   0.000  0.00  0.00           H+0
CONECT    1   14                                                            
CONECT    2   11   21                                                       
CONECT    3   13   21                                                       
CONECT    4   17                                                            
CONECT    5   22                                                            
CONECT    6   31   35                                                       
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   10   11   16   20                                             
CONECT   10    9   12   15   37                                             
CONECT   11    2    9   13   22                                             
CONECT   12   10   14   19   38                                             
CONECT   13    3   11   15   39                                             
CONECT   14    1   12   17   18                                             
CONECT   15   10   13                                                       
CONECT   16    9   17                                                       
CONECT   17    4   14   16                                                  
CONECT   18   14   24   27   28                                             
CONECT   19   12   23                                                       
CONECT   20    9                                                            
CONECT   21    2    3   25   26                                             
CONECT   22    5   11   31                                                  
CONECT   23   19   24                                                       
CONECT   24   18   23   32                                                  
CONECT   25   21   29                                                       
CONECT   26   21   30                                                       
CONECT   27   18                                                            
CONECT   28   18   33                                                       
CONECT   29   25   30                                                       
CONECT   30   26   29                                                       
CONECT   31    6   22                                                       
CONECT   32   24   34                                                       
CONECT   33   28   34                                                       
CONECT   34    7   32   33                                                  
CONECT   35    6    8   36                                                  
CONECT   36   35                                                            
CONECT   37   10                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

COMPND    HMDB0014433
HETATM    1  C1  UNL     1      -3.332   4.707  -3.644  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.010   3.715  -2.582  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.891   3.752  -2.046  1.00  0.00           O  
HETATM    4  O2  UNL     1      -3.942   2.751  -2.182  1.00  0.00           O  
HETATM    5  C3  UNL     1      -3.563   1.830  -1.157  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.375   1.022  -1.594  1.00  0.00           C  
HETATM    7  O3  UNL     1      -1.964   1.224  -2.723  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.704   0.026  -0.737  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.351  -0.148   0.484  1.00  0.00           O  
HETATM   10  C6  UNL     1      -3.052  -1.320   0.460  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.697  -2.245   1.613  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.926  -3.146   1.760  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.040  -2.164   1.600  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.542  -1.194   0.569  1.00  0.00           C  
HETATM   15  O5  UNL     1      -2.734  -1.999  -0.707  1.00  0.00           O  
HETATM   16  C11 UNL     1      -1.689  -1.362  -1.329  1.00  0.00           C  
HETATM   17  C12 UNL     1      -0.330  -1.970  -0.979  1.00  0.00           C  
HETATM   18  C13 UNL     1       0.250  -0.998  -0.002  1.00  0.00           C  
HETATM   19  C14 UNL     1       1.760  -0.957   0.026  1.00  0.00           C  
HETATM   20  C15 UNL     1       2.285  -2.293   0.561  1.00  0.00           C  
HETATM   21  C16 UNL     1       3.774  -2.260   0.511  1.00  0.00           C  
HETATM   22  C17 UNL     1       4.311  -1.026   1.179  1.00  0.00           C  
HETATM   23  C18 UNL     1       5.242  -1.174   2.072  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.787  -0.012   2.742  1.00  0.00           C  
HETATM   25  O6  UNL     1       6.702  -0.109   3.624  1.00  0.00           O  
HETATM   26  C20 UNL     1       5.241   1.288   2.360  1.00  0.00           C  
HETATM   27  C21 UNL     1       4.296   1.421   1.450  1.00  0.00           C  
HETATM   28  C22 UNL     1       3.729   0.266   0.759  1.00  0.00           C  
HETATM   29  C23 UNL     1       4.158   0.408  -0.712  1.00  0.00           C  
HETATM   30  C24 UNL     1       2.231   0.135   0.909  1.00  0.00           C  
HETATM   31  F1  UNL     1       2.080  -0.371   2.223  1.00  0.00           F  
HETATM   32  C25 UNL     1       1.500   1.425   0.880  1.00  0.00           C  
HETATM   33  O7  UNL     1       2.044   2.382   0.010  1.00  0.00           O  
HETATM   34  C26 UNL     1       0.045   1.351   0.504  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.226   0.302  -0.543  1.00  0.00           C  
HETATM   36  C28 UNL     1       0.351   0.752  -1.833  1.00  0.00           C  
HETATM   37  H1  UNL     1      -2.745   5.612  -3.446  1.00  0.00           H  
HETATM   38  H2  UNL     1      -3.132   4.285  -4.651  1.00  0.00           H  
HETATM   39  H3  UNL     1      -4.407   4.994  -3.575  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.380   2.346  -0.192  1.00  0.00           H  
HETATM   41  H5  UNL     1      -4.460   1.192  -1.015  1.00  0.00           H  
HETATM   42  H6  UNL     1      -1.839  -2.893   1.396  1.00  0.00           H  
HETATM   43  H7  UNL     1      -2.512  -1.695   2.555  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.899  -3.647   2.744  1.00  0.00           H  
HETATM   45  H9  UNL     1      -3.962  -3.880   0.950  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.962  -2.671   1.234  1.00  0.00           H  
HETATM   47  H11 UNL     1      -5.306  -1.658   2.556  1.00  0.00           H  
HETATM   48  H12 UNL     1      -5.033  -1.444  -0.402  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.862  -0.177   0.890  1.00  0.00           H  
HETATM   50  H14 UNL     1      -1.854  -1.374  -2.414  1.00  0.00           H  
HETATM   51  H15 UNL     1       0.323  -2.017  -1.866  1.00  0.00           H  
HETATM   52  H16 UNL     1      -0.501  -2.978  -0.588  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.167  -1.096   1.028  1.00  0.00           H  
HETATM   54  H18 UNL     1       2.106  -0.934  -1.022  1.00  0.00           H  
HETATM   55  H19 UNL     1       1.917  -2.502   1.579  1.00  0.00           H  
HETATM   56  H20 UNL     1       1.916  -3.068  -0.127  1.00  0.00           H  
HETATM   57  H21 UNL     1       4.130  -3.164   1.071  1.00  0.00           H  
HETATM   58  H22 UNL     1       4.178  -2.391  -0.513  1.00  0.00           H  
HETATM   59  H23 UNL     1       5.657  -2.147   2.364  1.00  0.00           H  
HETATM   60  H24 UNL     1       5.649   2.174   2.864  1.00  0.00           H  
HETATM   61  H25 UNL     1       3.966   2.423   1.243  1.00  0.00           H  
HETATM   62  H26 UNL     1       4.056  -0.515  -1.281  1.00  0.00           H  
HETATM   63  H27 UNL     1       3.738   1.315  -1.169  1.00  0.00           H  
HETATM   64  H28 UNL     1       5.275   0.604  -0.692  1.00  0.00           H  
HETATM   65  H29 UNL     1       1.543   1.906   1.876  1.00  0.00           H  
HETATM   66  H30 UNL     1       1.425   3.161   0.055  1.00  0.00           H  
HETATM   67  H31 UNL     1      -0.328   2.311   0.095  1.00  0.00           H  
HETATM   68  H32 UNL     1      -0.617   1.110   1.361  1.00  0.00           H  
HETATM   69  H33 UNL     1       0.099   0.177  -2.721  1.00  0.00           H  
HETATM   70  H34 UNL     1       0.095   1.833  -2.002  1.00  0.00           H  
HETATM   71  H35 UNL     1       1.477   0.800  -1.708  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   40   41
CONECT    6    7    7    8
CONECT    8    9   16   35
CONECT    9   10
CONECT   10   11   14   15
CONECT   11   12   42   43
CONECT   12   13   44   45
CONECT   13   14   46   47
CONECT   14   48   49
CONECT   15   16
CONECT   16   17   50
CONECT   17   18   51   52
CONECT   18   19   35   53
CONECT   19   20   30   54
CONECT   20   21   55   56
CONECT   21   22   57   58
CONECT   22   23   23   28
CONECT   23   24   59
CONECT   24   25   25   26
CONECT   26   27   27   60
CONECT   27   28   61
CONECT   28   29   30
CONECT   29   62   63   64
CONECT   30   31   32
CONECT   32   33   34   65
CONECT   33   66
CONECT   34   35   67   68
CONECT   35   36
CONECT   36   69   70   71
END

HMDB0014433
     RDKit          3D
Amcinonide
 71 76  0  0  0  0  0  0  0  0999 V2000
   -3.3322    4.7067   -3.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    3.7150   -2.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912    3.7516   -2.0456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423    2.7507   -2.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625    1.8296   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746    1.0223   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.2237   -2.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    0.0264   -0.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3513   -0.1482    0.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.3199    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -2.2445    1.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262   -3.1458    1.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0405   -2.1638    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5421   -1.1941    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7337   -1.9995   -0.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -1.3617   -1.3285 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3300   -1.9704   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.9979   -0.0021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7600   -0.9568    0.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2851   -2.2929    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743   -2.2602    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -1.0261    1.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.1735    2.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7872   -0.0118    2.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -0.1087    3.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413    1.2882    2.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955    1.4212    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    0.2663    0.7593 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1583    0.4080   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310    0.1346    0.9090 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0801   -0.3714    2.2228 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.4252    0.8795 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    2.3819    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.3507    0.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2263    0.3017   -0.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3505    0.7516   -1.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    5.6118   -3.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    4.2855   -4.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    4.9941   -3.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3804    2.3458   -0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599    1.1922   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -2.8933    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -1.6949    2.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -3.6466    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -3.8799    0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9622   -2.6715    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3061   -1.6582    2.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0332   -1.4439   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620   -0.1774    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8543   -1.3741   -2.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -2.0168   -1.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.9779   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -1.0963    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1055   -0.9337   -1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166   -2.5023    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -3.0682   -0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299   -3.1635    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1783   -2.3909   -0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -2.1475    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6494    2.1736    2.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    2.4230    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0561   -0.5154   -1.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    1.3153   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2752    0.6044   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5426    1.9062    1.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249    3.1613    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    2.3109    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    1.1095    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0993    0.1771   -2.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.8333   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.7999   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  6  1  6
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 10 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  1
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  6
 16  8  1  0
 35 18  1  0
 35  8  1  0
 14 10  1  0
 30 19  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
 11 42  1  0
 11 43  1  0
 12 44  1  0
 12 45  1  0
 13 46  1  0
 13 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  6
 17 51  1  0
 17 52  1  0
 18 53  1  1
 19 54  1  6
 20 55  1  0
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 26 60  1  0
 27 61  1  0
 29 62  1  0
 29 63  1  0
 29 64  1  0
 32 65  1  1
 33 66  1  0
 34 67  1  0
 34 68  1  0
 36 69  1  0
 36 70  1  0
 36 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Amcinonida	ChEBI
Amcinonidum	ChEBI
Triamcinolonacetatcyclopentanonid	ChEBI
Cyclocort	Kegg
Fujiwasa brand OF amcinonide	HMDB
Pharmadéveloppement brand OF amcinonide	HMDB
Triamcinolone 16,17-cyclopentylidenedioxy-21-acetate	HMDB
Amcininide	HMDB
Hermal brand OF amcinonide	HMDB
Stiefel brand OF amcinonide	HMDB
Amciderm	HMDB
Penticort	HMDB
Cyclort	HMDB
Taro brand OF amcinonide	HMDB

Chemical Formula

C₂₈H₃₅FO₇

Average Molecular Weight

502.5717

Monoisotopic Molecular Weight

502.236681679

IUPAC Name

2-[(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-9',13'-dimethyl-16'-oxo-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-14',17'-dien-8'-yl]-2-oxoethyl acetate

Traditional Name

amcinonide

CAS Registry Number

51022-69-6

SMILES

[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O

InChI Identifier

InChI=1S/C28H35FO7/c1-16(30)34-15-22(33)28-23(35-26(36-28)9-4-5-10-26)13-20-19-7-6-17-12-18(31)8-11-24(17,2)27(19,29)21(32)14-25(20,28)3/h8,11-12,19-21,23,32H,4-7,9-10,13-15H2,1-3H3/t19-,20-,21-,23+,24-,25-,27-,28+/m0/s1

InChI Key

ILKJAFIWWBXGDU-MOGDOJJUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Pregnane steroids

Direct Parent

Gluco/mineralocorticoids, progestogins and derivatives

Alternative Parents

Substituents

Progestogin-skeleton
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
9-halo-steroid
Halo-steroid
Hydroxysteroid
Oxosteroid
11-beta-hydroxysteroid
11-hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Ketal
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Cyclic ketone
Carboxylic acid ester
Fluorohydrin
Halohydrin
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Monocarboxylic acid or derivatives
Organofluoride
Organic oxygen compound
Organooxygen compound
Carbonyl group
Alkyl fluoride
Alkyl halide
Organic oxide
Alcohol
Hydrocarbon derivative
Organohalogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

acetate ester (CHEBI:31199 )
spiroketal (CHEBI:31199 )
11beta-hydroxy steroid (CHEBI:31199 )
20-oxo steroid (CHEBI:31199 )
fluorinated steroid (CHEBI:31199 )
3-oxo-Delta(1),Delta(4)-steroid (CHEBI:31199 )
corticosteroid (CHEBI:31199 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Source

Exogenous

Exogenous (HMDB: HMDB0014433)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.0077 g/L	Not Available
LogP	2.3	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	214.925	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001206

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0077 g/L	ALOGPS
logP	3.16	ALOGPS
logP	3.2	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.88 m³·mol⁻¹	ChemAxon
Polarizability	52.23 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]-	250.117	30932474
DeepCCS	[M+Na]+	224.266	30932474
AllCCS	[M+H]+	215.3	32859911
AllCCS	[M+H-H2O]+	213.8	32859911
AllCCS	[M+NH4]+	216.7	32859911
AllCCS	[M+Na]+	217.1	32859911
AllCCS	[M-H]-	213.7	32859911
AllCCS	[M+Na-2H]-	215.1	32859911
AllCCS	[M+HCOO]-	216.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Amcinonide	[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O	4936.3	Standard polar	33892256
Amcinonide	[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O	3406.9	Standard non polar	33892256
Amcinonide	[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]1(OC1(CCCC1)O2)C(=O)COC(C)=O	3997.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Amcinonide,1TMS,isomer #1	CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]12C	3740.0	Semi standard non polar	33892256
Amcinonide,1TMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	3819.3	Semi standard non polar	33892256
Amcinonide,2TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]12C	3756.6	Semi standard non polar	33892256
Amcinonide,2TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]12C	3664.4	Standard non polar	33892256
Amcinonide,2TMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O[Si](C)(C)C)C[C@@]12C	4302.4	Standard polar	33892256
Amcinonide,1TBDMS,isomer #1	CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[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@@]12C	3990.8	Semi standard non polar	33892256
Amcinonide,1TBDMS,isomer #2	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	4062.1	Semi standard non polar	33892256
Amcinonide,2TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[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@@]12C	4235.2	Semi standard non polar	33892256
Amcinonide,2TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[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@@]12C	4103.0	Standard non polar	33892256
Amcinonide,2TBDMS,isomer #1	CC(=O)OC=C(O[Si](C)(C)C(C)(C)C)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[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@@]12C	4469.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Amcinonide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00u6-3971300000-7cbdc8c059dd4f5822ad	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Amcinonide GC-MS (1 TMS) - 70eV, Positive	splash10-0a5c-6943140000-2279895eed264788ee3b	2017-10-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amcinonide , positive-QTOF	splash10-024i-3891000000-ef24dafd204a6e82ead7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amcinonide 50V, Positive-QTOF	splash10-0229-0690000000-3c84a7059d4e51b29aa1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amcinonide 30V, Positive-QTOF	splash10-03mu-0395000000-56d931787f3e3cbb4e86	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amcinonide 50V, Positive-QTOF	splash10-0229-0690000000-e28ac629dab1bb357a9e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amcinonide 40V, Positive-QTOF	splash10-024i-0491000000-8009a1d8e6a2892a7614	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amcinonide 10V, Positive-QTOF	splash10-0ue9-0006890000-53d068311194c6b17fad	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amcinonide 40V, Positive-QTOF	splash10-024i-0491000000-8d071ff2760e47bfc523	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Amcinonide 20V, Positive-QTOF	splash10-007c-0149200000-06ecc6219678a9bb9484	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 10V, Positive-QTOF	splash10-0udu-3010930000-34efff6124c7abe1a311	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 20V, Positive-QTOF	splash10-0kbf-4130900000-08e4a8952bc3ea9fa0ad	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 40V, Positive-QTOF	splash10-0a4l-9010000000-e82bdf9889f68e638b35	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 10V, Negative-QTOF	splash10-0pb9-9002440000-85f05d77fa6c5f2baa12	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 20V, Negative-QTOF	splash10-0a4i-9001300000-d85b1f34e444142a5908	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 40V, Negative-QTOF	splash10-0a4i-9002100000-71a731aca133e5aa6e88	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 10V, Negative-QTOF	splash10-0zfr-5000390000-9146d5d9dfaa0edaa2db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 20V, Negative-QTOF	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 40V, Negative-QTOF	splash10-0a4l-9100200000-3da327bc42dd03a5551c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 10V, Positive-QTOF	splash10-0ue9-0002940000-de822404ebb2908f48b3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 20V, Positive-QTOF	splash10-0udi-0311930000-193c52b2bd0f3ca5b8c7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Amcinonide 40V, Positive-QTOF	splash10-00ej-1970000000-9b48e6e1df4e2352ecf2	2021-09-24	Wishart Lab	View Spectrum

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 DB00288	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00288	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00288

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

392009

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Amcinonide

METLIN ID

Not Available

PubChem Compound

443958

PDB ID

Not Available

ChEBI ID

31199

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

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.

Enzymes

Enzyme Details

1. Annexin A1

General function:: Involved in calcium ion binding
Specific function:: Calcium/phospholipid-binding protein which promotes membrane fusion and is involved in exocytosis. This protein regulates phospholipase A2 activity. It seems to bind from two to four calcium ions with high affinity
Gene Name:: ANXA1
Uniprot ID:: P04083
Molecular weight:: 38713.9

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Serres M, Comera C, Schmitt D: Annexin 1 regulation in human epidermal cells. Cell Mol Biol (Noisy-le-grand). 1994 Jul;40(5):701-6. [PubMed:7981624 ]

Showing metabocard for Amcinonide (HMDB0014433)

MOL for HMDB0014433 (Amcinonide)

3D MOL for HMDB0014433 (Amcinonide)

3D SDF for HMDB0014433 (Amcinonide)

3D-SDF for HMDB0014433 (Amcinonide)

PDB for HMDB0014433 (Amcinonide)

3D PDB for HMDB0014433 (Amcinonide)

SMILES for HMDB0014433 (Amcinonide)

INCHI for HMDB0014433 (Amcinonide)

Structure for HMDB0014433 (Amcinonide)

3D Structure for HMDB0014433 (Amcinonide)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References