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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:10:53 UTC

Update Date

2021-09-26 22:50:32 UTC

HMDB ID

HMDB0243494

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione

Description

(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione, also known as apo-beclomethasone or aerobec forte, 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. Based on a literature review very few articles have been published on (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). (11beta,16beta)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309102122112D          

 36 39  0  0  0  0            999 V2000
    5.6144   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3289   -4.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END

HMDB0243494
     RDKit          3D
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1...
 73 76  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309102122112D          

 36 39  0  0  0  0            999 V2000
    5.6144   -4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 15 29  1  0  0  0  0
 13 30  1  0  0  0  0
 10 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243494

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3

> <INCHI_KEY>
KUVIULQEHSCUHY-UHFFFAOYSA-N

> <FORMULA>
C28H37ClO7

> <MOLECULAR_WEIGHT>
521.05

> <EXACT_MASS>
520.2227812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
54.49485635286061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
4.428392276333331

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.57736129465082

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.850513231299441

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2979028064914715

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
134.7928

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243494
     RDKit          3D
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1...
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.3541   -2.3461    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -2.7359   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -1.5623   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -1.0391   -1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.0513    0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.0437    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.1574   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -1.2864   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    0.7812   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    2.0665    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    2.7419    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    2.0802    2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    4.2044    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    4.8355   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.8749   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.7903   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.2508   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.1451   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.4553   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -1.9015   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.7395   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -1.9445   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588   -2.2645   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6021   -1.4903   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -1.8174   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -0.3387    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -0.0432    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -0.7968    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -1.2878    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.1454   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    1.1270   -1.0340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.1487    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.4922    0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    1.2012    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.1961    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -0.9893    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -2.3334    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593   -1.3735    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -3.1261    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -3.4675    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -3.1823   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.1454    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9034    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    4.5821    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    4.4979    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    4.8903   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    4.1775   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    5.8180    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    1.8073   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.1493   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.4770   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -0.2221   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.0015   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -1.2479   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    1.2635   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.0363   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -2.1662   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -2.4068   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -3.6461   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -3.1197    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102   -3.1403   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2735    0.2471    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    0.8312    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.7818    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -1.0917    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -2.4049    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.0953    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    3.1161    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.0479    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    2.1793    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -0.6789    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.6930    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.4879    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 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  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35  9  1  0
 35 18  1  0
 30 19  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  6 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      10.480  -7.960   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.814  -8.730   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.148  -7.960   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.148  -6.420   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      14.481  -8.730   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      15.815  -7.960   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.149  -8.730   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      17.149 -10.270   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.482  -7.960   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.577  -6.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.482  -5.469   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.947  -5.945   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.947  -7.485   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.281  -8.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.614  -7.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.614  -5.945   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.281  -5.175   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.281  -3.635   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.614  -2.865   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      23.948  -3.635   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      25.282  -2.865   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.615  -3.635   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      27.949  -2.865   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      26.615  -5.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.282  -5.945   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.948  -5.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.948  -6.715   0.000  0.00  0.00           C+0
HETATM   28 Cl   UNK     0      23.241  -7.351   0.000  0.00  0.00          Cl+0
HETATM   29  O   UNK     0      23.948  -8.255   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.786  -9.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.037  -6.715   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      19.109  -9.367   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.203 -10.613   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.697 -10.933   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.830 -12.020   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.925 -13.266   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   32                                             
CONECT   10    9   11   31                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12    9   14   30                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   26   28                                             
CONECT   17   16   12   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   20   16   27                                             
CONECT   27   26                                                            
CONECT   28   16                                                            
CONECT   29   15                                                            
CONECT   30   13                                                            
CONECT   31   10                                                            
CONECT   32    9   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

COMPND    HMDB0243494
HETATM    1  C1  UNL     1       7.354  -2.346   0.405  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.069  -2.736  -0.288  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.172  -1.562  -0.490  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.962  -1.039  -1.591  1.00  0.00           O  
HETATM    5  O2  UNL     1       4.562  -1.051   0.608  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.674   0.044   0.679  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.422  -0.157  -0.056  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.330  -1.286  -0.578  1.00  0.00           O  
HETATM    9  C6  UNL     1       1.304   0.781  -0.244  1.00  0.00           C  
HETATM   10  O4  UNL     1       1.485   2.067   0.141  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.743   2.742   1.251  1.00  0.00           C  
HETATM   12  O5  UNL     1       1.852   2.080   2.289  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.898   4.204   1.296  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.803   4.836  -0.080  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.184   0.875  -1.775  1.00  0.00           C  
HETATM   16  C11 UNL     1       2.464   0.790  -2.499  1.00  0.00           C  
HETATM   17  C12 UNL     1       0.201  -0.251  -2.124  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.807   0.145  -1.104  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.150  -0.455  -1.180  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.129  -1.901  -1.444  1.00  0.00           C  
HETATM   21  C16 UNL     1      -3.079  -2.740  -0.643  1.00  0.00           C  
HETATM   22  C17 UNL     1      -4.263  -1.945  -0.237  1.00  0.00           C  
HETATM   23  C18 UNL     1      -5.459  -2.264  -0.623  1.00  0.00           C  
HETATM   24  C19 UNL     1      -6.602  -1.490  -0.226  1.00  0.00           C  
HETATM   25  O6  UNL     1      -7.750  -1.817  -0.611  1.00  0.00           O  
HETATM   26  C20 UNL     1      -6.396  -0.339   0.621  1.00  0.00           C  
HETATM   27  C21 UNL     1      -5.192  -0.043   0.989  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.938  -0.797   0.617  1.00  0.00           C  
HETATM   29  C23 UNL     1      -3.418  -1.288   1.939  1.00  0.00           C  
HETATM   30  C24 UNL     1      -2.997   0.145  -0.129  1.00  0.00           C  
HETATM   31 CL1  UNL     1      -4.273   1.127  -1.034  1.00  0.00          CL  
HETATM   32  C25 UNL     1      -2.366   1.149   0.756  1.00  0.00           C  
HETATM   33  O7  UNL     1      -2.729   2.492   0.396  1.00  0.00           O  
HETATM   34  C26 UNL     1      -0.904   1.201   0.959  1.00  0.00           C  
HETATM   35  C27 UNL     1      -0.068   0.196   0.165  1.00  0.00           C  
HETATM   36  C28 UNL     1       0.085  -0.989   1.011  1.00  0.00           C  
HETATM   37  H1  UNL     1       7.121  -2.333   1.501  1.00  0.00           H  
HETATM   38  H2  UNL     1       7.759  -1.374   0.064  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.101  -3.126   0.220  1.00  0.00           H  
HETATM   40  H4  UNL     1       5.534  -3.467   0.345  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.304  -3.182  -1.286  1.00  0.00           H  
HETATM   42  H6  UNL     1       3.557   0.145   1.792  1.00  0.00           H  
HETATM   43  H7  UNL     1       4.277   0.903   0.275  1.00  0.00           H  
HETATM   44  H8  UNL     1       1.013   4.582   1.886  1.00  0.00           H  
HETATM   45  H9  UNL     1       2.817   4.498   1.841  1.00  0.00           H  
HETATM   46  H10 UNL     1       2.837   4.890  -0.503  1.00  0.00           H  
HETATM   47  H11 UNL     1       1.165   4.178  -0.702  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.324   5.818   0.040  1.00  0.00           H  
HETATM   49  H13 UNL     1       0.602   1.807  -2.049  1.00  0.00           H  
HETATM   50  H14 UNL     1       3.346   1.149  -1.929  1.00  0.00           H  
HETATM   51  H15 UNL     1       2.406   1.477  -3.392  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.656  -0.222  -2.949  1.00  0.00           H  
HETATM   53  H17 UNL     1      -0.180   0.002  -3.154  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.607  -1.248  -2.056  1.00  0.00           H  
HETATM   55  H19 UNL     1      -0.987   1.263  -1.355  1.00  0.00           H  
HETATM   56  H20 UNL     1      -2.521  -0.036  -2.193  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.435  -2.166  -2.515  1.00  0.00           H  
HETATM   58  H22 UNL     1      -1.142  -2.407  -1.409  1.00  0.00           H  
HETATM   59  H23 UNL     1      -3.445  -3.646  -1.174  1.00  0.00           H  
HETATM   60  H24 UNL     1      -2.596  -3.120   0.273  1.00  0.00           H  
HETATM   61  H25 UNL     1      -5.610  -3.140  -1.267  1.00  0.00           H  
HETATM   62  H26 UNL     1      -7.274   0.247   0.922  1.00  0.00           H  
HETATM   63  H27 UNL     1      -5.056   0.831   1.632  1.00  0.00           H  
HETATM   64  H28 UNL     1      -2.497  -0.782   2.193  1.00  0.00           H  
HETATM   65  H29 UNL     1      -4.150  -1.092   2.779  1.00  0.00           H  
HETATM   66  H30 UNL     1      -3.304  -2.405   1.971  1.00  0.00           H  
HETATM   67  H31 UNL     1      -2.868   1.095   1.756  1.00  0.00           H  
HETATM   68  H32 UNL     1      -2.373   3.116   1.054  1.00  0.00           H  
HETATM   69  H33 UNL     1      -0.646   1.048   2.022  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.474   2.179   0.661  1.00  0.00           H  
HETATM   71  H35 UNL     1      -0.169  -0.679   2.083  1.00  0.00           H  
HETATM   72  H36 UNL     1      -0.772  -1.693   0.804  1.00  0.00           H  
HETATM   73  H37 UNL     1       1.029  -1.488   1.121  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3   40   41
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   42   43
CONECT    7    8    8    9
CONECT    9   10   15   35
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   44   45
CONECT   14   46   47   48
CONECT   15   16   17   49
CONECT   16   50   51   52
CONECT   17   18   53   54
CONECT   18   19   35   55
CONECT   19   20   30   56
CONECT   20   21   57   58
CONECT   21   22   59   60
CONECT   22   23   23   28
CONECT   23   24   61
CONECT   24   25   25   26
CONECT   26   27   27   62
CONECT   27   28   63
CONECT   28   29   30
CONECT   29   64   65   66
CONECT   30   31   32
CONECT   32   33   34   67
CONECT   33   68
CONECT   34   35   69   70
CONECT   35   36
CONECT   36   71   72   73
END

HMDB0243494
     RDKit          3D
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1...
 73 76  0  0  0  0  0  0  0  0999 V2000
    7.3541   -2.3461    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688   -2.7359   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1722   -1.5623   -0.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9623   -1.0391   -1.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -1.0513    0.6077 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743    0.0437    0.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220   -0.1574   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -1.2864   -0.5779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3037    0.7812   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4853    2.0665    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    2.7419    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    2.0802    2.2892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980    4.2044    1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    4.8355   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.8749   -1.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637    0.7903   -2.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -0.2508   -2.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.1451   -1.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -0.4553   -1.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -1.9015   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0790   -2.7395   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -1.9445   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4588   -2.2645   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6021   -1.4903   -0.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7504   -1.8174   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3963   -0.3387    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1924   -0.0432    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -0.7968    0.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4181   -1.2878    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9972    0.1454   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    1.1270   -1.0340 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655    1.1487    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7291    2.4922    0.3961 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    1.2012    0.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.1961    0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852   -0.9893    1.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1211   -2.3334    1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593   -1.3735    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1007   -3.1261    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -3.4675    0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -3.1823   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568    0.1454    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768    0.9034    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    4.5821    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8170    4.4979    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    4.8903   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1654    4.1775   -0.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236    5.8180    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    1.8073   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    1.1493   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    1.4770   -3.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -0.2221   -2.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    0.0015   -3.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -1.2479   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    1.2635   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.0363   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346   -2.1662   -2.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1418   -2.4068   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4448   -3.6461   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959   -3.1197    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6102   -3.1403   -1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2735    0.2471    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0561    0.8312    1.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4969   -0.7818    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1504   -1.0917    2.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3036   -2.4049    1.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676    1.0953    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    3.1161    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461    1.0479    2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740    2.1793    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -0.6789    2.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7722   -1.6930    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.4879    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
  9 15  1  0
 15 16  1  0
 15 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  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35  9  1  0
 35 18  1  0
 30 19  1  0
 28 22  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  0
  2 41  1  0
  6 42  1  0
  6 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 18 55  1  0
 19 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 26 62  1  0
 27 63  1  0
 29 64  1  0
 29 65  1  0
 29 66  1  0
 32 67  1  0
 33 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 36 72  1  0
 36 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(11b,16b)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	Generator
(11Β,16β)-9-chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	Generator
AeroBec forte	HMDB
Aerobec	HMDB
Aldecin	HMDB
Apo-beclomethasone	HMDB
Ascocortonyl	HMDB
Asmabec clickhaler	HMDB
Beclamet	HMDB
Beclazone	HMDB
Beclazone easy breathe	HMDB
Beclo azu	HMDB
Beclo asma	HMDB
Beclocort	HMDB
Becloforte	HMDB
Beclomet	HMDB
Beclometasone	HMDB
Beclomethasone	HMDB
Beclomethasone dipropionate	HMDB
Beclorhinol	HMDB
Becloturmant	HMDB
Beclovent	HMDB
Becodisks	HMDB
Beconase	HMDB
Beconase aq	HMDB
Becotide	HMDB
Bemedrex easyhaler	HMDB
Bronchocort	HMDB
Dipropionate, beclomethasone	HMDB
Ecobec	HMDB
Filair	HMDB
Filair forte	HMDB
Junik	HMDB
Nasobec aqueous	HMDB
Prolair	HMDB
Propaderm	HMDB
Qvar	HMDB
Respocort	HMDB
Sanasthmax	HMDB
Sanasthmyl	HMDB
Vancenase	HMDB
Vanceril	HMDB
Ventolair	HMDB
Viarin	HMDB
Becodisk	HMDB

Chemical Formula

C₂₈H₃₇ClO₇

Average Molecular Weight

521.05

Monoisotopic Molecular Weight

520.2227812

IUPAC Name

2-[1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

Traditional Name

2-[1-chloro-17-hydroxy-2,13,15-trimethyl-5-oxo-14-(propanoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

CAS Registry Number

Not Available

SMILES

CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC12C

InChI Identifier

InChI=1S/C28H37ClO7/c1-6-23(33)35-15-22(32)28(36-24(34)7-2)16(3)12-20-19-9-8-17-13-18(30)10-11-25(17,4)27(19,29)21(31)14-26(20,28)5/h10-11,13,16,19-21,31H,6-9,12,14-15H2,1-5H3

InChI Key

KUVIULQEHSCUHY-UHFFFAOYSA-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
Steroid ester
20-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
11-hydroxysteroid
Oxosteroid
9-halo-steroid
Halo-steroid
Hydroxysteroid
Delta-1,4-steroid
Alpha-acyloxy ketone
Dicarboxylic acid or derivatives
Cyclic alcohol
Carboxylic acid ester
Chlorohydrin
Cyclic ketone
Secondary alcohol
Halohydrin
Ketone
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Organochloride
Organohalogen compound
Alkyl chloride
Alkyl halide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.69	ALOGPS
logP	4.43	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.85	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	134.79 m³·mol⁻¹	ChemAxon
Polarizability	54.49 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	244.039	30932474
DeepCCS	[M+Na]+	219.511	30932474
AllCCS	[M+H]+	218.3	32859911
AllCCS	[M+H-H2O]+	216.8	32859911
AllCCS	[M+NH4]+	219.6	32859911
AllCCS	[M+Na]+	220.0	32859911
AllCCS	[M-H]-	217.3	32859911
AllCCS	[M+Na-2H]-	219.4	32859911
AllCCS	[M+HCOO]-	221.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC12C	4859.0	Standard polar	33892256
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC12C	3357.5	Standard non polar	33892256
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione	CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC12C	3653.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O[Si](C)(C)C)CC21C	3735.7	Semi standard non polar	33892256
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O[Si](C)(C)C)CC21C	3587.9	Standard non polar	33892256
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione,2TMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O[Si](C)(C)C)CC21C	4372.2	Standard polar	33892256
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O[Si](C)(C)C(C)(C)C)CC21C	4228.3	Semi standard non polar	33892256
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O[Si](C)(C)C(C)(C)C)CC21C	3995.6	Standard non polar	33892256
(11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione,2TBDMS,isomer #1	CCC(=O)OC=C(O[Si](C)(C)C(C)(C)C)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O[Si](C)(C)C(C)(C)C)CC21C	4525.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione 10V, Positive-QTOF	splash10-00di-0003940000-3845b27ab3ac48192162	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione 20V, Positive-QTOF	splash10-006x-1049830000-99f1f3c936d5155b8043	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione 40V, Positive-QTOF	splash10-0abl-9558500000-551da5b32e22e5557b97	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione 10V, Negative-QTOF	splash10-00xr-9100220000-2971a1eeb6cabb1a4434	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione 20V, Negative-QTOF	splash10-00di-9001010000-b6283437660aa41f3848	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione 40V, Negative-QTOF	splash10-00di-9000000000-1eb9cbc19669a9d8c274	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2217

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2307

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for (11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione (HMDB0243494)

MOL for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

3D MOL for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

3D SDF for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

3D-SDF for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

PDB for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

3D PDB for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

SMILES for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

INCHI for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

Structure for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

3D Structure for HMDB0243494 ((11beta,16beta)-9-Chloro-11-hydroxy-16-methyl-17,21-bis(1-oxopropoxy)pregna-1,4-diene-3,20-dione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra