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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-04 18:59:09 UTC

Update Date

2021-09-14 15:19:05 UTC

HMDB ID

HMDB0060783

Secondary Accession Numbers

HMDB60783

Metabolite Identification

Common Name

6-beta-Hydroxy-mometasone furoate

Description

6-beta-Hydroxy-mometasone furoate 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. 6-beta-Hydroxy-mometasone furoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 07041311592D          

 36 40  0  0  0  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    3.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8261   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -1.1653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5542    1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.4821   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.0870   -0.6112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    0.2883    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -2.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    0.8721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254    2.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
 14  1  1  6  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17  9  1  1  0  0  0
 18 11  1  0  0  0  0
 19  5  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  6  0  0  0
 23 19  1  0  0  0  0
 24  2  1  1  0  0  0
 24  7  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  1  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  1  1  0  0  0
 27 25  1  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  6  0  0  0
 30 16  2  0  0  0  0
 31 18  1  0  0  0  0
 20 32  1  1  0  0  0
 33 21  2  0  0  0  0
 34 23  2  0  0  0  0
 35  8  1  0  0  0  0
 35 19  1  0  0  0  0
 36 23  1  0  0  0  0
 27 36  1  6  0  0  0
M  END

HMDB0060783
     RDKit          3D
6-beta-Hydroxy-mometasone furoate
 66 70  0  0  0  0  0  0  0  0999 V2000
    3.3046   -2.1995   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -2.2098   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.8392    3.6444    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    2.2443    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.2774    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.6080    0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5345   -0.8342    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3030    2.1945   -0.5895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.8165    1.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0372    1.3959    2.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9065    1.1327    1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8022    3.3571    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.8946    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2321   -3.3219    3.4455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -2.3556   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 22  4  1  0
 17  5  1  0
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M  END


  Mrv0541 07041311592D          

 36 40  0  0  0  0            999 V2000
    7.9362   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    3.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4774   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  2  0  0  0  0
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 35  8  1  0  0  0  0
 35 19  1  0  0  0  0
 36 23  1  0  0  0  0
 27 36  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0060783

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C27H30Cl2O7/c1-14-9-17-22-18(31)11-15-10-16(30)6-7-24(15,2)26(22,29)20(32)12-25(17,3)27(14,21(33)13-28)36-23(34)19-5-4-8-35-19/h4-8,10,14,17-18,20,22,31-32H,9,11-13H2,1-3H3/t14-,17+,18?,20+,22-,24+,25+,26-,27+/m1/s1

> <INCHI_KEY>
NVZADOUZVHKHSK-PWHXNIGKSA-N

> <FORMULA>
C27H30Cl2O7

> <MOLECULAR_WEIGHT>
537.429

> <EXACT_MASS>
536.136858728

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.42235821523363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,10R,11S,13R,14R,15S,17S)-1-chloro-14-(2-chloroacetyl)-9,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl furan-2-carboxylate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.7100463103333334

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.687361914481745

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.786923712877673

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8833442854249345

> <JCHEM_POLAR_SURFACE_AREA>
114.03999999999999

> <JCHEM_REFRACTIVITY>
134.0706

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,10R,11S,13R,14R,15S,17S)-1-chloro-14-(2-chloroacetyl)-9,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060783
     RDKit          3D
6-beta-Hydroxy-mometasone furoate
 66 70  0  0  0  0  0  0  0  0999 V2000
    3.3046   -2.1995   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -2.2098   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9079   -1.4764   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -0.5456   -0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1882   -0.4363   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7628   -0.0234   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -1.1383   -2.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.4968   -1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.1267   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    2.0848   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    2.7060    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    3.6444    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    2.2443    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.2774    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.6080    0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5345   -0.8342    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.7060    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3030    2.1945   -0.5895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.8165    1.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0372    1.3959    2.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.4651    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.2459    0.8053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0206   -2.6099    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.3087    0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5887   -0.1199   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    1.0437    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.1327    1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    2.2069   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    2.2986   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.5619   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    4.1989   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    3.3571    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.8946    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -1.2413    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -3.1072    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -3.3219    3.4455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -2.3556   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -3.0752   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -1.2991   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -3.2127   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -2.1242   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -0.8327   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.4622   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.3685   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.7575   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -0.8678   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    1.2333   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.2871   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    2.4478   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    2.7261    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.9836    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.2785   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -1.4393    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.6922    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.4960    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    2.3726    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.0907    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -0.2031    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -2.5075    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728   -3.4279    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -2.9100   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    1.5239   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    3.9737   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189    5.2236   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -4.0531    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -3.0982    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 24  2  1  0
 32 28  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  1
  5 44  1  1
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  6
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 35 65  1  0
 35 66  1  0
M  END

HEADER    PROTEIN                                 04-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-13         0                                  
HETATM    1  C   UNK     0      14.814  -2.508   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.374   0.179   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.070   0.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.051   5.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.682   4.243   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.342  -0.363   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.858  -0.092   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.587   5.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.091  -2.849   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.812  -2.988   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.320  -3.895   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.406   0.722   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.446  -1.412   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.366  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.327  -2.717   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.819  -1.811   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.875  -1.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.836  -3.624   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.990   3.430   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.890   0.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.454  -0.235   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.359  -2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.101   1.894   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.851  -1.269   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.399  -0.456   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.367  -0.998   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.938  -0.506   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      16.962  -1.141   0.000  0.00  0.00          Cl+0
HETATM   29 Cl   UNK     0       8.256   0.538   0.000  0.00  0.00          Cl+0
HETATM   30  O   UNK     0       2.303  -2.082   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       9.829  -4.801   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.897   1.628   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.977   1.214   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.627   1.684   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      15.167   4.423   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.827   1.030   0.000  0.00  0.00           O+0
CONECT    1   14                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4   19                                                       
CONECT    6    7   16                                                       
CONECT    7    6   24                                                       
CONECT    8    4   35                                                       
CONECT    9   14   17                                                       
CONECT   10   15   16                                                       
CONECT   11   15   18                                                       
CONECT   12   20   25                                                       
CONECT   13   21   28                                                       
CONECT   14    1    9   27                                                  
CONECT   15   10   11   24                                                  
CONECT   16    6   10   30                                                  
CONECT   17    9   22   25                                                  
CONECT   18   11   22   31                                                  
CONECT   19    5   23   35                                                  
CONECT   20   12   26   32                                                  
CONECT   21   13   27   33                                                  
CONECT   22   17   18   26                                                  
CONECT   23   19   34   36                                                  
CONECT   24    2    7   15   26                                             
CONECT   25    3   12   17   27                                             
CONECT   26   20   22   24   29                                             
CONECT   27   14   21   25   36                                             
CONECT   28   13                                                            
CONECT   29   26                                                            
CONECT   30   16                                                            
CONECT   31   18                                                            
CONECT   32   20                                                            
CONECT   33   21                                                            
CONECT   34   23                                                            
CONECT   35    8   19                                                       
CONECT   36   23   27                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

COMPND    HMDB0060783
HETATM    1  C1  UNL     1       3.305  -2.199  -1.478  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.991  -2.210  -0.735  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.908  -1.476  -1.498  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.275  -0.546  -0.519  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.188  -0.436  -0.544  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.763  -0.023  -1.870  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.741  -1.138  -2.717  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.140   0.497  -1.841  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.610   1.127  -0.602  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.501   2.085  -0.655  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.968   2.706   0.560  1.00  0.00           C  
HETATM   12  O2  UNL     1      -5.839   3.644   0.528  1.00  0.00           O  
HETATM   13  C11 UNL     1      -4.429   2.244   1.830  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.527   1.277   1.858  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.998   0.608   0.680  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.534  -0.834   0.720  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.540   0.706   0.429  1.00  0.00           C  
HETATM   18 CL1  UNL     1      -1.303   2.195  -0.590  1.00  0.00          CL  
HETATM   19  C16 UNL     1      -0.594   0.817   1.535  1.00  0.00           C  
HETATM   20  O3  UNL     1      -1.037   1.396   2.702  1.00  0.00           O  
HETATM   21  C17 UNL     1       0.132  -0.465   1.920  1.00  0.00           C  
HETATM   22  C18 UNL     1       0.657  -1.246   0.805  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.021  -2.610   0.729  1.00  0.00           C  
HETATM   24  C20 UNL     1       2.119  -1.309   0.541  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.589  -0.120  -0.012  1.00  0.00           O  
HETATM   26  C21 UNL     1       2.961   1.044   0.560  1.00  0.00           C  
HETATM   27  O5  UNL     1       2.906   1.133   1.790  1.00  0.00           O  
HETATM   28  C22 UNL     1       3.428   2.207  -0.218  1.00  0.00           C  
HETATM   29  C23 UNL     1       3.557   2.299  -1.578  1.00  0.00           C  
HETATM   30  C24 UNL     1       4.025   3.562  -1.869  1.00  0.00           C  
HETATM   31  C25 UNL     1       4.166   4.199  -0.657  1.00  0.00           C  
HETATM   32  O6  UNL     1       3.802   3.357   0.270  1.00  0.00           O  
HETATM   33  C26 UNL     1       2.980  -1.895   1.555  1.00  0.00           C  
HETATM   34  O7  UNL     1       4.027  -1.241   1.773  1.00  0.00           O  
HETATM   35  C27 UNL     1       2.819  -3.107   2.346  1.00  0.00           C  
HETATM   36 CL2  UNL     1       4.232  -3.322   3.445  1.00  0.00          CL  
HETATM   37  H1  UNL     1       3.124  -2.356  -2.555  1.00  0.00           H  
HETATM   38  H2  UNL     1       3.894  -3.075  -1.114  1.00  0.00           H  
HETATM   39  H3  UNL     1       3.879  -1.299  -1.247  1.00  0.00           H  
HETATM   40  H4  UNL     1       1.725  -3.213  -0.407  1.00  0.00           H  
HETATM   41  H5  UNL     1       0.256  -2.124  -2.067  1.00  0.00           H  
HETATM   42  H6  UNL     1       1.443  -0.833  -2.259  1.00  0.00           H  
HETATM   43  H7  UNL     1       0.736   0.462  -0.530  1.00  0.00           H  
HETATM   44  H8  UNL     1      -1.631  -1.368  -0.198  1.00  0.00           H  
HETATM   45  H9  UNL     1      -1.073   0.757  -2.288  1.00  0.00           H  
HETATM   46  H10 UNL     1      -1.348  -0.868  -3.592  1.00  0.00           H  
HETATM   47  H11 UNL     1      -3.240   1.233  -2.694  1.00  0.00           H  
HETATM   48  H12 UNL     1      -3.912  -0.287  -2.101  1.00  0.00           H  
HETATM   49  H13 UNL     1      -4.919   2.448  -1.593  1.00  0.00           H  
HETATM   50  H14 UNL     1      -4.800   2.726   2.724  1.00  0.00           H  
HETATM   51  H15 UNL     1      -3.205   0.984   2.841  1.00  0.00           H  
HETATM   52  H16 UNL     1      -3.630  -1.279  -0.278  1.00  0.00           H  
HETATM   53  H17 UNL     1      -3.087  -1.439   1.500  1.00  0.00           H  
HETATM   54  H18 UNL     1      -4.616  -0.692   1.043  1.00  0.00           H  
HETATM   55  H19 UNL     1       0.260   1.496   1.213  1.00  0.00           H  
HETATM   56  H20 UNL     1      -1.217   2.373   2.562  1.00  0.00           H  
HETATM   57  H21 UNL     1      -0.681  -1.091   2.422  1.00  0.00           H  
HETATM   58  H22 UNL     1       0.813  -0.203   2.749  1.00  0.00           H  
HETATM   59  H23 UNL     1      -0.989  -2.507   1.314  1.00  0.00           H  
HETATM   60  H24 UNL     1       0.573  -3.428   1.167  1.00  0.00           H  
HETATM   61  H25 UNL     1      -0.300  -2.910  -0.286  1.00  0.00           H  
HETATM   62  H26 UNL     1       3.331   1.524  -2.284  1.00  0.00           H  
HETATM   63  H27 UNL     1       4.241   3.974  -2.863  1.00  0.00           H  
HETATM   64  H28 UNL     1       4.519   5.224  -0.508  1.00  0.00           H  
HETATM   65  H29 UNL     1       2.761  -4.053   1.788  1.00  0.00           H  
HETATM   66  H30 UNL     1       1.947  -3.098   3.052  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   24   40
CONECT    3    4   41   42
CONECT    4    5   22   43
CONECT    5    6   17   44
CONECT    6    7    8   45
CONECT    7   46
CONECT    8    9   47   48
CONECT    9   10   10   15
CONECT   10   11   49
CONECT   11   12   12   13
CONECT   13   14   14   50
CONECT   14   15   51
CONECT   15   16   17
CONECT   16   52   53   54
CONECT   17   18   19
CONECT   19   20   21   55
CONECT   20   56
CONECT   21   22   57   58
CONECT   22   23   24
CONECT   23   59   60   61
CONECT   24   25   33
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   29   32
CONECT   29   30   62
CONECT   30   31   31   63
CONECT   31   32   64
CONECT   33   34   34   35
CONECT   35   36   65   66
END

HMDB0060783
     RDKit          3D
6-beta-Hydroxy-mometasone furoate
 66 70  0  0  0  0  0  0  0  0999 V2000
    3.3046   -2.1995   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -2.2098   -0.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9079   -1.4764   -1.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -0.5456   -0.5186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1882   -0.4363   -0.5436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7628   -0.0234   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -1.1383   -2.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1396    0.4968   -1.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    1.1267   -0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007    2.0848   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9682    2.7060    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    3.6444    0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    2.2443    1.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5267    1.2774    1.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984    0.6080    0.6798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5345   -0.8342    0.7199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.7060    0.4290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3030    2.1945   -0.5895 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.8165    1.5354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0372    1.3959    2.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324   -0.4651    1.9197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572   -1.2459    0.8053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0206   -2.6099    0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.3087    0.5413 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5887   -0.1199   -0.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    1.0437    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    1.1327    1.7901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    2.2069   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565    2.2986   -1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250    3.5619   -1.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    4.1989   -0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022    3.3571    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805   -1.8946    1.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0273   -1.2413    1.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -3.1072    2.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -3.3219    3.4455 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1244   -2.3556   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -3.0752   -1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8788   -1.2991   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -3.2127   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -2.1242   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429   -0.8327   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7355    0.4622   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6313   -1.3685   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726    0.7575   -2.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -0.8678   -3.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399    1.2333   -2.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9124   -0.2871   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9192    2.4478   -1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7999    2.7261    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    0.9836    2.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297   -1.2785   -0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870   -1.4393    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162   -0.6922    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.4960    1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    2.3726    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6811   -1.0907    2.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -0.2031    2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887   -2.5075    1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728   -3.4279    1.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999   -2.9100   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    1.5239   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    3.9737   -2.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189    5.2236   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -4.0531    1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471   -3.0982    3.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  1
 15 17  1  0
 17 18  1  6
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  6
 22 24  1  0
 24 25  1  6
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 24 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 24  2  1  0
 32 28  1  0
 22  4  1  0
 17  5  1  0
 15  9  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  3 41  1  0
  3 42  1  0
  4 43  1  1
  5 44  1  1
  6 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
 10 49  1  0
 13 50  1  0
 14 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  6
 20 56  1  0
 21 57  1  0
 21 58  1  0
 23 59  1  0
 23 60  1  0
 23 61  1  0
 29 62  1  0
 30 63  1  0
 31 64  1  0
 35 65  1  0
 35 66  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
6-b-Hydroxy-mometasone furoate	Generator
6-b-Hydroxy-mometasone furoic acid	Generator
6-beta-Hydroxy-mometasone furoic acid	Generator
6-Β-hydroxy-mometasone furoate	Generator
6-Β-hydroxy-mometasone furoic acid	Generator

Chemical Formula

C₂₇H₃₀Cl₂O₇

Average Molecular Weight

537.429

Monoisotopic Molecular Weight

536.136858728

IUPAC Name

(1R,2S,10R,11S,13R,14R,15S,17S)-1-chloro-14-(2-chloroacetyl)-9,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl furan-2-carboxylate

Traditional Name

(1R,2S,10R,11S,13R,14R,15S,17S)-1-chloro-14-(2-chloroacetyl)-9,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,6-dien-14-yl furan-2-carboxylate

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl

InChI Identifier

InChI=1S/C27H30Cl2O7/c1-14-9-17-22-18(31)11-15-10-16(30)6-7-24(15,2)26(22,29)20(32)12-25(17,3)27(14,21(33)13-28)36-23(34)19-5-4-8-35-19/h4-8,10,14,17-18,20,22,31-32H,9,11-13H2,1-3H3/t14-,17+,18?,20+,22-,24+,25+,26-,27+/m1/s1

InChI Key

NVZADOUZVHKHSK-PWHXNIGKSA-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
Steroid ester
Hydroxysteroid
Halo-steroid
Oxosteroid
9-halo-steroid
11-beta-hydroxysteroid
11-hydroxysteroid
7-hydroxysteroid
3-oxosteroid
3-oxo-delta-1,4-steroid
Delta-1,4-steroid
Furoic acid ester
Furoic acid or derivatives
Furan
Heteroaromatic compound
Cyclic alcohol
Alpha-chloroketone
Alpha-haloketone
Carboxylic acid ester
Chlorohydrin
Cyclic ketone
Secondary alcohol
Halohydrin
Ketone
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alkyl chloride
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Alkyl halide
Organochloride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0060783)
Liver (HMDB: HMDB0060783)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060783)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060783)

Cellular substructure

Cytoplasm (HMDB: HMDB0060783)
Membrane (HMDB: HMDB0060783)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.022 g/L	ALOGPS
logP	3.49	ALOGPS
logP	3.71	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	13.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	114.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	134.07 m³·mol⁻¹	ChemAxon
Polarizability	53.42 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	219.279	30932474
DeepCCS	[M-H]-	217.384	30932474
DeepCCS	[M-2H]-	251.181	30932474
DeepCCS	[M+Na]+	225.043	30932474
AllCCS	[M+H]+	218.1	32859911
AllCCS	[M+H-H2O]+	216.5	32859911
AllCCS	[M+NH4]+	219.5	32859911
AllCCS	[M+Na]+	219.9	32859911
AllCCS	[M-H]-	218.9	32859911
AllCCS	[M+Na-2H]-	220.5	32859911
AllCCS	[M+HCOO]-	222.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
6-beta-Hydroxy-mometasone furoate	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	4649.8	Standard polar	33892256
6-beta-Hydroxy-mometasone furoate	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	3675.6	Standard non polar	33892256
6-beta-Hydroxy-mometasone furoate	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	4191.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
6-beta-Hydroxy-mometasone furoate,1TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	4060.3	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,1TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	4104.7	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,1TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C	4102.4	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,2TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	3995.1	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,2TMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C	3959.7	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,2TMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C	4009.8	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C	3894.5	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C	3712.1	Standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,3TMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C	4432.4	Standard polar	33892256
6-beta-Hydroxy-mometasone furoate,1TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	4299.8	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,1TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	4330.7	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,1TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C(C)(C)C	4332.5	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,2TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=O)CCl	4450.6	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,2TBDMS,isomer #2	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C(C)(C)C	4412.9	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,2TBDMS,isomer #3	C[C@@H]1C[C@H]2[C@@H]3C(O)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C(C)(C)C	4440.7	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C(C)(C)C	4556.3	Semi standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C(C)(C)C	4259.1	Standard non polar	33892256
6-beta-Hydroxy-mometasone furoate,3TBDMS,isomer #1	C[C@@H]1C[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)CC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@]2(C)[C@@]1(OC(=O)C1=CC=CO1)C(=CCl)O[Si](C)(C)C(C)(C)C	4560.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-4926000000-b376b2fc803c922c48f6	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (2 TMS) - 70eV, Positive	splash10-0v4s-8210609000-e62989a4a69ee504210a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-beta-Hydroxy-mometasone furoate GC-MS ("6-beta-Hydroxy-mometasone furoate,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 10V, Positive-QTOF	splash10-0170-1000590000-8ab047ce1d4104e7f6bf	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 20V, Positive-QTOF	splash10-054k-4033950000-6119a4106e961fc124c9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 40V, Positive-QTOF	splash10-02t9-2319300000-1eed5aa79071c4210508	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 10V, Negative-QTOF	splash10-000l-0100970000-d189c0fc107fa8f16210	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 20V, Negative-QTOF	splash10-00dl-0000910000-d81f3529d3920a3adf36	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 40V, Negative-QTOF	splash10-0btl-3006900000-1ba5c1777944b2cbee22	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 10V, Positive-QTOF	splash10-000i-0000590000-09261d6ac15be35c3ece	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 20V, Positive-QTOF	splash10-000i-1213790000-b9f4f6f237ac859bc584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 40V, Positive-QTOF	splash10-002b-9210000000-6ac8ff0268a756fce036	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 10V, Negative-QTOF	splash10-000i-3000390000-23b1d39143c2e115767c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 20V, Negative-QTOF	splash10-0159-9000010000-a8350e4313c010faba0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 6-beta-Hydroxy-mometasone furoate 40V, Negative-QTOF	splash10-014j-9000000000-bf63d8f104bddf49bba8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131769950

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 6-beta-Hydroxy-mometasone furoate (HMDB0060783)

MOL for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

3D MOL for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

3D SDF for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

3D-SDF for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

PDB for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

3D PDB for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

SMILES for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

INCHI for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

Structure for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

3D Structure for HMDB0060783 (6-beta-Hydroxy-mometasone furoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra