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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:01:40 UTC

Update Date

2022-03-07 02:54:43 UTC

HMDB ID

HMDB0035971

Secondary Accession Numbers

HMDB35971

Metabolite Identification

Common Name

(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione

Description

(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione, also known as 5b-1,3,7(11)-eudesmatrien-8-one, belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton. Based on a literature review a small amount of articles have been published on (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione.

Structure

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


  Mrv0541 05061308492D          

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M  END

HMDB0035971
     RDKit          3D
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione
 74 78  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061308492D          

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 28 27  1  0  0  0  0
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 29 17  1  0  0  0  0
 29 27  1  0  0  0  0
 30 16  1  0  0  0  0
 31 20  2  0  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34 21  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035971

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h11-12,17,21-22,30H,7-10,13-16H2,1-6H3

> <INCHI_KEY>
BQWYLPVWSPZWPN-UHFFFAOYSA-N

> <FORMULA>
C29H40O5

> <MOLECULAR_WEIGHT>
468.6249

> <EXACT_MASS>
468.28757439

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
53.0011556134978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-1'(10'),3'-diene-5',12'-dione

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
4.624510934666667

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.639047165130467

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.941729633820277

> <JCHEM_PKA_STRONGEST_BASIC>
-2.823904986463729

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
131.80559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-1'(10'),3'-diene-5',12'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035971
     RDKit          3D
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione
 74 78  0  0  0  0  0  0  0  0999 V2000
    6.9320    0.6566   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -0.6138   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.8285   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -1.8420   -2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.1709   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    0.3197    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -0.1436    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -1.6285    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.2430    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.7689    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.8975   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    2.6031   -1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.9767    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.7556    1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    0.5263   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -0.6168    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.7648    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.4657    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.1919    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.4907    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -0.8230    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0921    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.0020   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -2.1246   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -1.0926   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -1.3609   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    0.3200   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647    1.1281    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    0.8556   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710    0.6941   -1.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    0.4412   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.0019   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    1.3956   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.2216   -0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179    1.0498   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    0.5176   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.4634   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516   -1.4518   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   -0.6895   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.1164   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -0.3520    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782    1.3666    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    0.3772    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -2.0873    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -1.7938    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -2.1022    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    2.2004    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.2099   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    2.8285    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.3680    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    1.7889    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -2.7092    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -1.9047    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -2.2935    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.3711   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.1527    2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -1.6027    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -0.0708    3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -0.4750    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -2.1890    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.8781    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -2.7302   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.9801   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    0.5034    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    2.0531    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    1.4040    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    0.2710   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098    1.9284   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185   -0.2347   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2107    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    1.9475   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    0.2782   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    2.4720   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.2620   -2.0098 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  1  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
  9 34  1  0
 34  5  1  0
 19  9  1  0
 31 21  1  0
 19 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      10.335  -0.567   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.548  -6.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.805  -2.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.880  -6.844   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.809  -2.722   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.618  -7.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.843  -0.186   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.293  -6.892   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.830  -6.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.268  -2.948   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.878  -2.651   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.342  -2.750   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.731  -3.047   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.229  -3.979   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.503  -6.383   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.528  -5.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.083  -5.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.122  -4.230   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.439  -5.610   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.767  -1.288   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.184  -2.771   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.513  -5.412   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.732  -3.933   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.948  -6.917   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.659  -4.131   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.050  -5.313   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.048  -4.428   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.902  -5.709   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.566  -4.844   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      19.892  -7.242   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       6.275  -0.907   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      20.269  -3.834   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.364  -8.400   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.628  -3.305   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   17                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    1   20                                                       
CONECT    8    9   19                                                       
CONECT    9    8   22                                                       
CONECT   10   13   18                                                       
CONECT   11   12   23                                                       
CONECT   12   11   25                                                       
CONECT   13   10   27                                                       
CONECT   14   17   21                                                       
CONECT   15   24   29                                                       
CONECT   16   26   30                                                       
CONECT   17    2   14   29                                                  
CONECT   18   10   19   25                                                  
CONECT   19    8   18   28                                                  
CONECT   20    7   21   31                                                  
CONECT   21   14   20   34                                                  
CONECT   22    9   25   26                                                  
CONECT   23   11   26   32                                                  
CONECT   24   15   28   33                                                  
CONECT   25    3   12   18   22                                             
CONECT   26    4   16   22   23                                             
CONECT   27    5   13   28   29                                             
CONECT   28    6   19   24   27                                             
CONECT   29   15   17   27   34                                             
CONECT   30   16                                                            
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   21   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

COMPND    HMDB0035971
HETATM    1  C1  UNL     1       6.932   0.657  -1.709  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.329  -0.614  -2.202  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.921  -0.828  -1.827  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.373  -1.842  -2.212  1.00  0.00           O  
HETATM    5  C4  UNL     1       4.190   0.171  -0.999  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.874   0.320   0.329  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.765  -0.144   1.293  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.935  -1.629   1.402  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.571   0.243   0.507  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.490   1.769   0.402  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.123   1.897  -0.156  1.00  0.00           C  
HETATM   12  O2  UNL     1       0.802   2.603  -1.062  1.00  0.00           O  
HETATM   13  C11 UNL     1       0.311   0.977   0.658  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.072   1.756   1.921  1.00  0.00           C  
HETATM   15  C13 UNL     1      -0.926   0.526  -0.042  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.526  -0.617   0.249  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.655  -1.765   0.684  1.00  0.00           C  
HETATM   18  C16 UNL     1       0.761  -1.466   0.284  1.00  0.00           C  
HETATM   19  C17 UNL     1       1.245  -0.192   0.996  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.162  -0.491   2.467  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.996  -0.823   0.178  1.00  0.00           C  
HETATM   22  C20 UNL     1      -3.483  -1.092   1.607  1.00  0.00           C  
HETATM   23  C21 UNL     1      -3.365  -2.002  -0.621  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.638  -2.125  -0.949  1.00  0.00           C  
HETATM   25  C23 UNL     1      -5.547  -1.093  -0.495  1.00  0.00           C  
HETATM   26  O3  UNL     1      -6.694  -1.361  -0.084  1.00  0.00           O  
HETATM   27  C24 UNL     1      -5.104   0.320  -0.520  1.00  0.00           C  
HETATM   28  C25 UNL     1      -5.865   1.128   0.542  1.00  0.00           C  
HETATM   29  C26 UNL     1      -5.563   0.856  -1.868  1.00  0.00           C  
HETATM   30  O4  UNL     1      -6.971   0.694  -1.853  1.00  0.00           O  
HETATM   31  C27 UNL     1      -3.635   0.441  -0.310  1.00  0.00           C  
HETATM   32  C28 UNL     1      -2.893   1.002  -1.524  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.510   1.396  -1.104  1.00  0.00           C  
HETATM   34  O5  UNL     1       2.885  -0.222  -0.767  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.618   1.050  -2.497  1.00  0.00           H  
HETATM   36  H2  UNL     1       7.583   0.518  -0.819  1.00  0.00           H  
HETATM   37  H3  UNL     1       6.231   1.463  -1.485  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.952  -1.452  -1.772  1.00  0.00           H  
HETATM   39  H5  UNL     1       6.497  -0.689  -3.301  1.00  0.00           H  
HETATM   40  H6  UNL     1       4.231   1.116  -1.618  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.749  -0.352   0.446  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.078   1.367   0.615  1.00  0.00           H  
HETATM   43  H9  UNL     1       3.865   0.377   2.265  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.439  -2.087   2.270  1.00  0.00           H  
HETATM   45  H11 UNL     1       5.038  -1.794   1.593  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.740  -2.102   0.442  1.00  0.00           H  
HETATM   47  H13 UNL     1       2.461   2.200   1.432  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.264   2.210  -0.216  1.00  0.00           H  
HETATM   49  H15 UNL     1      -0.232   2.829   1.601  1.00  0.00           H  
HETATM   50  H16 UNL     1      -1.042   1.368   2.280  1.00  0.00           H  
HETATM   51  H17 UNL     1       0.727   1.789   2.658  1.00  0.00           H  
HETATM   52  H18 UNL     1      -0.942  -2.709   0.185  1.00  0.00           H  
HETATM   53  H19 UNL     1      -0.681  -1.905   1.781  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.378  -2.293   0.744  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.922  -1.371  -0.788  1.00  0.00           H  
HETATM   56  H22 UNL     1       0.166  -0.153   2.881  1.00  0.00           H  
HETATM   57  H23 UNL     1       1.133  -1.603   2.669  1.00  0.00           H  
HETATM   58  H24 UNL     1       1.996  -0.071   3.043  1.00  0.00           H  
HETATM   59  H25 UNL     1      -2.928  -0.475   2.342  1.00  0.00           H  
HETATM   60  H26 UNL     1      -3.373  -2.189   1.841  1.00  0.00           H  
HETATM   61  H27 UNL     1      -4.560  -0.878   1.725  1.00  0.00           H  
HETATM   62  H28 UNL     1      -2.631  -2.730  -0.924  1.00  0.00           H  
HETATM   63  H29 UNL     1      -5.001  -2.980  -1.542  1.00  0.00           H  
HETATM   64  H30 UNL     1      -6.677   0.503   0.967  1.00  0.00           H  
HETATM   65  H31 UNL     1      -6.208   2.053   0.084  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.120   1.404   1.307  1.00  0.00           H  
HETATM   67  H33 UNL     1      -5.152   0.271  -2.687  1.00  0.00           H  
HETATM   68  H34 UNL     1      -5.410   1.928  -2.000  1.00  0.00           H  
HETATM   69  H35 UNL     1      -7.218  -0.235  -2.065  1.00  0.00           H  
HETATM   70  H36 UNL     1      -3.452   1.211   0.498  1.00  0.00           H  
HETATM   71  H37 UNL     1      -3.414   1.948  -1.790  1.00  0.00           H  
HETATM   72  H38 UNL     1      -2.910   0.278  -2.362  1.00  0.00           H  
HETATM   73  H39 UNL     1      -1.485   2.472  -0.753  1.00  0.00           H  
HETATM   74  H40 UNL     1      -0.855   1.262  -2.010  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   38   39
CONECT    3    4    4    5
CONECT    5    6   34   40
CONECT    6    7   41   42
CONECT    7    8    9   43
CONECT    8   44   45   46
CONECT    9   10   19   34
CONECT   10   11   47   48
CONECT   11   12   12   13
CONECT   13   14   15   19
CONECT   14   49   50   51
CONECT   15   16   16   33
CONECT   16   17   21
CONECT   17   18   52   53
CONECT   18   19   54   55
CONECT   19   20
CONECT   20   56   57   58
CONECT   21   22   23   31
CONECT   22   59   60   61
CONECT   23   24   24   62
CONECT   24   25   63
CONECT   25   26   26   27
CONECT   27   28   29   31
CONECT   28   64   65   66
CONECT   29   30   67   68
CONECT   30   69
CONECT   31   32   70
CONECT   32   33   71   72
CONECT   33   73   74
END

HMDB0035971
     RDKit          3D
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione
 74 78  0  0  0  0  0  0  0  0999 V2000
    6.9320    0.6566   -1.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -0.6138   -2.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9210   -0.8285   -1.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -1.8420   -2.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    0.1709   -0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742    0.3197    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647   -0.1436    1.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9347   -1.6285    1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.2430    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897    1.7689    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    1.8975   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023    2.6031   -1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114    0.9767    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0723    1.7556    1.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9264    0.5263   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -0.6168    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.7648    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.4657    0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.1919    0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -0.4907    2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -0.8230    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4829   -1.0921    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.0020   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6383   -2.1246   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5473   -1.0926   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6938   -1.3609   -0.0844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1043    0.3200   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647    1.1281    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626    0.8556   -1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710    0.6941   -1.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6353    0.4412   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930    1.0019   -1.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5097    1.3956   -1.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.2216   -0.7673 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6179    1.0498   -2.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5835    0.5176   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.4634   -1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9516   -1.4518   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966   -0.6895   -3.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310    1.1164   -1.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495   -0.3520    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0782    1.3666    0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649    0.3772    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391   -2.0873    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382   -1.7938    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -2.1022    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    2.2004    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639    2.2099   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    2.8285    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.3680    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    1.7889    2.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -2.7092    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814   -1.9047    1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -2.2935    0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -1.3711   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.1527    2.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -1.6027    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964   -0.0708    3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285   -0.4750    2.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732   -2.1890    1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5598   -0.8781    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6313   -2.7302   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -2.9801   -1.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    0.5034    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2082    2.0531    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1202    1.4040    1.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524    0.2710   -2.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4098    1.9284   -1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2185   -0.2347   -2.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2107    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    1.9475   -1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9096    0.2782   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4853    2.4720   -0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552    1.2620   -2.0098 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  1  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
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 16 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 27 31  1  0
 31 32  1  0
 32 33  1  0
  9 34  1  0
 34  5  1  0
 19  9  1  0
 31 21  1  0
 19 13  1  0
 33 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  0
  2 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  8 44  1  0
  8 45  1  0
  8 46  1  0
 10 47  1  0
 10 48  1  0
 14 49  1  0
 14 50  1  0
 14 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 20 56  1  0
 20 57  1  0
 20 58  1  0
 22 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 28 64  1  0
 28 65  1  0
 28 66  1  0
 29 67  1  0
 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
 33 73  1  0
 33 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(17a,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione	Generator
(17Α,23S)-17,23-epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione	Generator
5b-1,3,7(11)-Eudesmatrien-8-one	HMDB
5Β-1,3,7(11)-eudesmatrien-8-one	HMDB

Chemical Formula

C₂₉H₄₀O₅

Average Molecular Weight

468.6249

Monoisotopic Molecular Weight

468.28757439

IUPAC Name

6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-1'(10'),3'-diene-5',12'-dione

Traditional Name

6'-(hydroxymethyl)-2',3,6',11',15'-pentamethyl-5-propanoylspiro[oxolane-2,14'-tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane]-1'(10'),3'-diene-5',12'-dione

CAS Registry Number

Not Available

SMILES

CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1

InChI Identifier

InChI=1S/C29H40O5/c1-7-20(31)21-14-17(2)29(34-21)15-24(33)28(6)19-8-9-22-25(3,18(19)10-13-27(28,29)5)12-11-23(32)26(22,4)16-30/h11-12,17,21-22,30H,7-10,13-16H2,1-6H3

InChI Key

BQWYLPVWSPZWPN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

Oxosteroids

Alternative Parents

Substituents

3-oxo-delta-1-steroid
3-oxosteroid
15-oxosteroid
Oxosteroid
Delta-1-steroid
Cyclohexenone
Tetrahydrofuran
Cyclic ketone
Ketone
Organoheterocyclic compound
Ether
Dialkyl ether
Oxacycle
Primary alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	181 - 183 °C	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	0.0032 g/L	ALOGPS
logP	4.1	ALOGPS
logP	4.62	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.94	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	131.81 m³·mol⁻¹	ChemAxon
Polarizability	53 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	209.23	31661259
DarkChem	[M-H]-	205.695	31661259
DeepCCS	[M-2H]-	243.175	30932474
DeepCCS	[M+Na]+	218.303	30932474
AllCCS	[M+H]+	212.0	32859911
AllCCS	[M+H-H2O]+	210.1	32859911
AllCCS	[M+NH4]+	213.7	32859911
AllCCS	[M+Na]+	214.2	32859911
AllCCS	[M-H]-	216.9	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	221.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3941.2	Standard polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3492.5	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC23C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3925.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,1TMS,isomer #1	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3701.1	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,1TMS,isomer #2	CCC(O[Si](C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3818.5	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,1TMS,isomer #3	CC=C(O[Si](C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3746.6	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,1TMS,isomer #4	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3680.1	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3737.4	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3693.9	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3667.2	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3668.8	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #3	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3579.0	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #3	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3511.8	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #4	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3689.6	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #4	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3516.6	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #5	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3604.7	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TMS,isomer #5	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3507.0	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,3TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3587.3	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,3TMS,isomer #1	CCC(O[Si](C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3562.3	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3523.7	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,3TMS,isomer #2	CC=C(O[Si](C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C)C2CC4)O1	3554.2	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,1TBDMS,isomer #1	CCC(=O)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	3958.5	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,1TBDMS,isomer #2	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	4050.7	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,1TBDMS,isomer #3	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3978.2	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,1TBDMS,isomer #4	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3927.5	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4193.7	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4155.2	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4123.9	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(CC(=O)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4134.1	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #3	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4053.6	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #3	CCC(=O)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	3932.6	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #4	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	4132.5	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #4	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3921.8	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #5	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	4060.4	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,2TBDMS,isomer #5	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO)C2CC4)O1	3920.2	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4236.2	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,3TBDMS,isomer #1	CCC(O[Si](C)(C)C(C)(C)C)=C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4122.0	Standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4171.4	Semi standard non polar	33892256
(17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione,3TBDMS,isomer #2	CC=C(O[Si](C)(C)C(C)(C)C)C1CC(C)C2(C=C(O[Si](C)(C)C(C)(C)C)C3(C)C4=C(CCC32C)C2(C)C=CC(=O)C(C)(CO[Si](C)(C)C(C)(C)C)C2CC4)O1	4131.4	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione GC-MS (Non-derivatized) - 70eV, Positive	splash10-05p9-4216900000-bd669b897a174019ac6c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione GC-MS (1 TMS) - 70eV, Positive	splash10-0a6s-6404960000-789b661f175dca70fb1e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 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 - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 10V, Positive-QTOF	splash10-0uxr-0003900000-8add5a4d16f1e237920c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 20V, Positive-QTOF	splash10-0uyi-1155900000-67bfec72f6411fdb0571	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 40V, Positive-QTOF	splash10-001i-0197000000-4d78a1524512219e9dfe	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 10V, Negative-QTOF	splash10-014i-0000900000-21f08bdd9297c172ab9a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 20V, Negative-QTOF	splash10-05n0-1001900000-bef40b94b72fb72e727f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 40V, Negative-QTOF	splash10-0pyi-1019300000-cafbc5170cf85a3e2956	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 10V, Negative-QTOF	splash10-014i-0000900000-ad3c86b33d6cb3806a40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 20V, Negative-QTOF	splash10-08fr-3005900000-5e61770229f94e89d0db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 40V, Negative-QTOF	splash10-05mo-9003300000-3bb24259216a9fe569c5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 10V, Positive-QTOF	splash10-0gb9-0001900000-1a805061d024a5266b9d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 20V, Positive-QTOF	splash10-0w29-0043900000-170e06892ac200816ce9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione 40V, Positive-QTOF	splash10-02ar-8276900000-9596a70682c83b14ea57	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB014775

KNApSAcK ID

Not Available

Chemspider ID

74886443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

72796165

PDB ID

Not Available

ChEBI ID

175678

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione (HMDB0035971)

MOL for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

3D MOL for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

3D SDF for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

3D-SDF for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

PDB for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

3D PDB for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

SMILES for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

INCHI for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

Structure for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

3D Structure for HMDB0035971 ((17alpha,23S)-17,23-Epoxy-29-hydroxy-27-norlanosta-1,8-diene-3,15,24-trione)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra