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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:18:18 UTC

Update Date

2021-09-26 22:58:15 UTC

HMDB ID

HMDB0248135

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Algesterone acetophenide

Description

8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-one 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 8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). Algesterone acetophenide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Algesterone acetophenide 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


  Mrv1533004241522372D          

 33 38  0  0  0  0            999 V2000
    3.8532    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    2.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4029    1.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124   -0.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275    1.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594    1.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5364    0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3251    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9054   -0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1168   -0.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
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 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  1  0  0  0  0
  5 24  1  0  0  0  0
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 25 26  1  0  0  0  0
  4 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0250963
     RDKit          3D
Algestone acetophenide
 69 74  0  0  0  0  0  0  0  0999 V2000
    1.7531   -4.3525   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -3.0126   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7360    3.5866    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8065   -0.2643    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0094   -1.8254   -2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
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 33 67  1  0
 33 68  1  0
 33 69  1  0
M  END


  Mrv1533004241522372D          

 33 38  0  0  0  0            999 V2000
    3.8532    1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493    2.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9914   -0.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793   -0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5057    1.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857    1.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3544    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8431   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918   -0.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248135

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C12OC(C)(OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC21C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3

> <INCHI_KEY>
AHBKIEXBQNRDNL-UHFFFAOYSA-N

> <FORMULA>
C29H36O4

> <MOLECULAR_WEIGHT>
448.603

> <EXACT_MASS>
448.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
50.81413997464831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-one

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.739417648000001

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.102222150721662

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.667072955369736

> <JCHEM_PKA_STRONGEST_BASIC>
-4.058510073688327

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
127.3722

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
algestone acetophenide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250963
     RDKit          3D
Algestone acetophenide
 69 74  0  0  0  0  0  0  0  0999 V2000
    1.7531   -4.3525   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -3.0126   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -3.0054   -0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -1.7222   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.6853   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.2096    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.9540    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    1.1707    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    1.2234    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    2.3983   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    3.5866    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    3.5244    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    2.3211    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -0.2643    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -1.6043    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.7988    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -1.8206    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -1.0052    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -1.3877   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.2001   -1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.8044   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654    1.2770   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    2.2707   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    3.1679   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    2.2244    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.3107    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.3081    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    2.7581   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    0.4356    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.9322   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.0488   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -1.4509   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -2.3605   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -4.3900    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -4.7606   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -5.0908    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -1.3137    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -1.7454    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.2380    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470    0.3028   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949    2.3957   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    4.5001   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    4.4654    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    2.2747    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -2.3359    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.0294    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -2.7813    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -2.8711   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.3186    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -2.0616   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.9636   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -0.5847   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.2092   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    0.9187   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    1.7951    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    3.2308    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    0.2800    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    1.6207    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.9539    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    3.4533    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    2.9144   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.5792    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.7332   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.4959    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.0404   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.3200   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.6297   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -3.2939   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.8254   -2.9142 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 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  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15  4  1  0
 32 17  1  0
 32  4  1  0
 13  8  1  0
 29 18  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       7.193   3.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.875   2.768   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.799   3.837   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.989   1.296   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.317  -0.208   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.988  -0.986   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.838   0.038   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.456   1.448   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.544   2.689   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.013   2.520   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.395   1.109   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.307  -0.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.689  -1.542   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.158  -1.712   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.246  -0.471   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.715  -0.640   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.197   0.600   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.728   0.431   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.421   2.011   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.952   2.180   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.864   0.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.483   2.350   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.219   2.786   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.850  -0.361   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      11.468   1.050   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.318   2.074   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.618   2.074   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.940   0.597   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.068   1.646   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.540   1.194   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.885  -0.307   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.757  -1.356   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.285  -0.904   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8   26                                             
CONECT    5    4    6   24                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    4    9   23                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11    7   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   11   15   22                                             
CONECT   22   21                                                            
CONECT   23    8                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26   27   28                                             
CONECT   26   25    4                                                       
CONECT   27   25                                                            
CONECT   28   25   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0250963
HETATM    1  C1  UNL     1       1.753  -4.352  -0.213  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.357  -3.013  -0.368  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.520  -3.005  -0.801  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.719  -1.722  -0.059  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.642  -0.685  -0.259  1.00  0.00           O  
HETATM    6  C4  UNL     1       3.003  -0.210   0.995  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.118  -0.954   1.655  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.515   1.171   0.754  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.723   1.223   0.074  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.348   2.398  -0.247  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.736   3.587   0.131  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.534   3.524   0.810  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.913   2.321   1.126  1.00  0.00           C  
HETATM   14  O3  UNL     1       1.807  -0.264   1.674  1.00  0.00           O  
HETATM   15  C12 UNL     1       1.432  -1.604   1.396  1.00  0.00           C  
HETATM   16  C13 UNL     1      -0.061  -1.799   1.524  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.644  -1.821   0.159  1.00  0.00           C  
HETATM   18  C15 UNL     1      -1.911  -1.005   0.033  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.721  -1.388  -1.148  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.213  -0.200  -1.949  1.00  0.00           C  
HETATM   21  C18 UNL     1      -3.741   0.804  -1.030  1.00  0.00           C  
HETATM   22  C19 UNL     1      -4.965   1.277  -1.099  1.00  0.00           C  
HETATM   23  C20 UNL     1      -5.373   2.271  -0.128  1.00  0.00           C  
HETATM   24  O4  UNL     1      -6.171   3.168  -0.448  1.00  0.00           O  
HETATM   25  C21 UNL     1      -4.840   2.224   1.251  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.628   1.311   1.327  1.00  0.00           C  
HETATM   27  C23 UNL     1      -2.844   1.308   0.031  1.00  0.00           C  
HETATM   28  C24 UNL     1      -2.454   2.758  -0.208  1.00  0.00           C  
HETATM   29  C25 UNL     1      -1.624   0.436   0.216  1.00  0.00           C  
HETATM   30  C26 UNL     1      -0.426   0.932  -0.536  1.00  0.00           C  
HETATM   31  C27 UNL     1       0.338  -0.049  -1.320  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.428  -1.451  -0.796  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.434  -2.360  -2.010  1.00  0.00           C  
HETATM   34  H1  UNL     1       0.795  -4.390   0.286  1.00  0.00           H  
HETATM   35  H2  UNL     1       1.612  -4.761  -1.271  1.00  0.00           H  
HETATM   36  H3  UNL     1       2.498  -5.091   0.218  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.828  -1.314   0.897  1.00  0.00           H  
HETATM   38  H5  UNL     1       3.820  -1.745   2.354  1.00  0.00           H  
HETATM   39  H6  UNL     1       4.723  -0.238   2.290  1.00  0.00           H  
HETATM   40  H7  UNL     1       5.247   0.303  -0.245  1.00  0.00           H  
HETATM   41  H8  UNL     1       6.295   2.396  -0.783  1.00  0.00           H  
HETATM   42  H9  UNL     1       5.241   4.500  -0.126  1.00  0.00           H  
HETATM   43  H10 UNL     1       3.086   4.465   1.093  1.00  0.00           H  
HETATM   44  H11 UNL     1       1.983   2.275   1.652  1.00  0.00           H  
HETATM   45  H12 UNL     1       1.908  -2.336   2.048  1.00  0.00           H  
HETATM   46  H13 UNL     1      -0.448  -1.029   2.199  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.290  -2.781   2.032  1.00  0.00           H  
HETATM   48  H15 UNL     1      -0.968  -2.871  -0.105  1.00  0.00           H  
HETATM   49  H16 UNL     1      -2.527  -1.319   0.945  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.142  -2.062  -1.806  1.00  0.00           H  
HETATM   51  H18 UNL     1      -3.652  -1.964  -0.881  1.00  0.00           H  
HETATM   52  H19 UNL     1      -4.034  -0.585  -2.600  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.448   0.209  -2.615  1.00  0.00           H  
HETATM   54  H21 UNL     1      -5.650   0.919  -1.884  1.00  0.00           H  
HETATM   55  H22 UNL     1      -5.670   1.795   1.884  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.648   3.231   1.690  1.00  0.00           H  
HETATM   57  H24 UNL     1      -3.983   0.280   1.600  1.00  0.00           H  
HETATM   58  H25 UNL     1      -2.942   1.621   2.160  1.00  0.00           H  
HETATM   59  H26 UNL     1      -1.474   2.954   0.252  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.222   3.453   0.222  1.00  0.00           H  
HETATM   61  H28 UNL     1      -2.492   2.914  -1.297  1.00  0.00           H  
HETATM   62  H29 UNL     1      -1.353   0.579   1.314  1.00  0.00           H  
HETATM   63  H30 UNL     1      -0.802   1.733  -1.239  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.296   1.496   0.132  1.00  0.00           H  
HETATM   65  H32 UNL     1      -0.047  -0.040  -2.369  1.00  0.00           H  
HETATM   66  H33 UNL     1       1.406   0.320  -1.423  1.00  0.00           H  
HETATM   67  H34 UNL     1       1.479  -2.630  -2.294  1.00  0.00           H  
HETATM   68  H35 UNL     1      -0.134  -3.294  -1.815  1.00  0.00           H  
HETATM   69  H36 UNL     1       0.009  -1.825  -2.914  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    3    4
CONECT    4    5   15   32
CONECT    5    6
CONECT    6    7    8   14
CONECT    7   37   38   39
CONECT    8    9    9   13
CONECT    9   10   40
CONECT   10   11   11   41
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   44
CONECT   14   15
CONECT   15   16   45
CONECT   16   17   46   47
CONECT   17   18   32   48
CONECT   18   19   29   49
CONECT   19   20   50   51
CONECT   20   21   52   53
CONECT   21   22   22   27
CONECT   22   23   54
CONECT   23   24   24   25
CONECT   25   26   55   56
CONECT   26   27   57   58
CONECT   27   28   29
CONECT   28   59   60   61
CONECT   29   30   62
CONECT   30   31   63   64
CONECT   31   32   65   66
CONECT   32   33
CONECT   33   67   68   69
END

HMDB0250963
     RDKit          3D
Algestone acetophenide
 69 74  0  0  0  0  0  0  0  0999 V2000
    1.7531   -4.3525   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -3.0126   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195   -3.0054   -0.8014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -1.7222   -0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -0.6853   -0.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0029   -0.2096    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1176   -0.9540    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    1.1707    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7226    1.2234    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    2.3983   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7360    3.5866    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    3.5244    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    2.3211    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -0.2643    1.6738 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323   -1.6043    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -1.7988    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440   -1.8206    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -1.0052    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -1.3877   -1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.2001   -1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7414    0.8044   -1.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9654    1.2770   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    2.2707   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    3.1679   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    2.2244    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    1.3107    1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    1.3081    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    2.7581   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    0.4356    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258    0.9322   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3381   -0.0488   -1.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -1.4509   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4337   -2.3605   -2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -4.3900    0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -4.7606   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -5.0908    0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8277   -1.3137    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8195   -1.7454    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -0.2380    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470    0.3028   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949    2.3957   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    4.5001   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0858    4.4654    1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9832    2.2747    1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080   -2.3359    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.0294    2.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -2.7813    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -2.8711   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -1.3186    0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -2.0616   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.9636   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0337   -0.5847   -2.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    0.2092   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6501    0.9187   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6699    1.7951    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    3.2308    1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9826    0.2800    1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423    1.6207    2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737    2.9539    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    3.4533    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4923    2.9144   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3528    0.5792    1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    1.7332   -1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.4959    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -0.0404   -2.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.3200   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -2.6297   -2.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1340   -3.2939   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0094   -1.8254   -2.9142 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  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 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  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 15  4  1  0
 32 17  1  0
 32  4  1  0
 13  8  1  0
 29 18  1  0
 27 21  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  7 37  1  0
  7 38  1  0
  7 39  1  0
  9 40  1  0
 10 41  1  0
 11 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  0
 19 50  1  0
 19 51  1  0
 20 52  1  0
 20 53  1  0
 22 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 30 63  1  0
 30 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 33 68  1  0
 33 69  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Acetophenide, algestone	MeSH
Acetophenide, alphasone	MeSH
Acetophenide, dihydroxyprogesterone	MeSH
Dihydroxyprogesterone acetophenide	MeSH
Alphasone acetophenide	MeSH

Chemical Formula

C₂₉H₃₆O₄

Average Molecular Weight

448.603

Monoisotopic Molecular Weight

448.261359639

IUPAC Name

8-acetyl-6,9,13-trimethyl-6-phenyl-5,7-dioxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-one

Traditional Name

algestone acetophenide

CAS Registry Number

Not Available

SMILES

CC(=O)C12OC(C)(OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC21C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C29H36O4/c1-18(30)29-25(32-28(4,33-29)19-8-6-5-7-9-19)17-24-22-11-10-20-16-21(31)12-14-26(20,2)23(22)13-15-27(24,29)3/h5-9,16,22-25H,10-15,17H2,1-4H3

InChI Key

AHBKIEXBQNRDNL-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
20-oxosteroid
3-oxo-delta-4-steroid
3-oxosteroid
Oxosteroid
Delta-4-steroid
Ketal
Cyclohexenone
Benzenoid
Monocyclic benzene moiety
Meta-dioxolane
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Carbonyl group
Aldehyde
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.2	ALOGPS
logP	5.74	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	17.67	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.37 m³·mol⁻¹	ChemAxon
Polarizability	50.81 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]-	237.697	30932474
DeepCCS	[M+Na]+	212.9	30932474
AllCCS	[M+H]+	213.7	32859911
AllCCS	[M+H-H2O]+	211.7	32859911
AllCCS	[M+NH4]+	215.5	32859911
AllCCS	[M+Na]+	216.0	32859911
AllCCS	[M-H]-	208.4	32859911
AllCCS	[M+Na-2H]-	209.6	32859911
AllCCS	[M+HCOO]-	211.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Algesterone acetophenide,1TMS,isomer #1	CC(=O)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3610.9	Semi standard non polar	33892256
Algesterone acetophenide,1TMS,isomer #1	CC(=O)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3442.3	Standard non polar	33892256
Algesterone acetophenide,1TMS,isomer #1	CC(=O)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	4020.7	Standard polar	33892256
Algesterone acetophenide,1TMS,isomer #2	C=C(O[Si](C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C	3615.7	Semi standard non polar	33892256
Algesterone acetophenide,1TMS,isomer #2	C=C(O[Si](C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C	3413.0	Standard non polar	33892256
Algesterone acetophenide,1TMS,isomer #2	C=C(O[Si](C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C	4089.6	Standard polar	33892256
Algesterone acetophenide,2TMS,isomer #1	C=C(O[Si](C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3538.4	Semi standard non polar	33892256
Algesterone acetophenide,2TMS,isomer #1	C=C(O[Si](C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	3455.9	Standard non polar	33892256
Algesterone acetophenide,2TMS,isomer #1	C=C(O[Si](C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C)=CCC4(C)C3CCC12C	4062.2	Standard polar	33892256
Algesterone acetophenide,1TBDMS,isomer #1	CC(=O)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3864.7	Semi standard non polar	33892256
Algesterone acetophenide,1TBDMS,isomer #1	CC(=O)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3681.0	Standard non polar	33892256
Algesterone acetophenide,1TBDMS,isomer #1	CC(=O)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4117.2	Standard polar	33892256
Algesterone acetophenide,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C	3893.0	Semi standard non polar	33892256
Algesterone acetophenide,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C	3678.0	Standard non polar	33892256
Algesterone acetophenide,1TBDMS,isomer #2	C=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(=O)CCC4(C)C3CCC12C	4195.8	Standard polar	33892256
Algesterone acetophenide,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4040.1	Semi standard non polar	33892256
Algesterone acetophenide,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	3891.6	Standard non polar	33892256
Algesterone acetophenide,2TBDMS,isomer #1	C=C(O[Si](C)(C)C(C)(C)C)C12OC(C)(C3=CC=CC=C3)OC1CC1C3CCC4=CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC12C	4207.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Algesterone acetophenide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-3795800000-ad61bd68f9f7c64ec365	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algesterone acetophenide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Algesterone acetophenide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - Algesterone acetophenide 10V, Positive-QTOF	splash10-0002-0102900000-d3048e9b9b3108e3885b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algesterone acetophenide 20V, Positive-QTOF	splash10-057j-0395700000-e41f2552a90f26d493b7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algesterone acetophenide 40V, Positive-QTOF	splash10-0570-2904000000-db28602afd958299b3ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algesterone acetophenide 10V, Negative-QTOF	splash10-0002-0000900000-7ad4859890903fdff8dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algesterone acetophenide 20V, Negative-QTOF	splash10-0002-0100900000-04bff11d9cc4767549b9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Algesterone acetophenide 40V, Negative-QTOF	splash10-004j-7233900000-4406a9c3ba6f924c7d39	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

2575526

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3328265

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 Algesterone acetophenide (HMDB0248135)

MOL for HMDB0248135 (Algesterone acetophenide)

3D MOL for HMDB0248135 (Algesterone acetophenide)

3D SDF for HMDB0248135 (Algesterone acetophenide)

3D-SDF for HMDB0248135 (Algesterone acetophenide)

PDB for HMDB0248135 (Algesterone acetophenide)

3D PDB for HMDB0248135 (Algesterone acetophenide)

SMILES for HMDB0248135 (Algesterone acetophenide)

INCHI for HMDB0248135 (Algesterone acetophenide)

Structure for HMDB0248135 (Algesterone acetophenide)

3D Structure for HMDB0248135 (Algesterone acetophenide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra