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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 08:29:05 UTC

Update Date

2021-09-24 08:29:05 UTC

HMDB ID

HMDB0304267

Secondary Accession Numbers

None

Metabolite Identification

Common Name

avenastenone

Description

Avenastenone belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Avenastenone is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Avenastenone can be found in a number of food items such as alaska blueberry, longan, feijoa, and giant butterbur, which makes avenastenone a potential biomarker for the consumption of these food products.

Structure

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


  Mrv1533004191519532D          

 30 33  0  0  0  0            999 V2000
   -0.7071   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  8 26  1  0  0  0  0
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  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

HMDB0304267
     RDKit          3D
avenastenone
 76 79  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004191519532D          

 30 33  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0304267

> <DATABASE_NAME>
hmdb

> <SMILES>
CC=C(CCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3

> <INCHI_KEY>
XHRPJMCAEXVFFM-UHFFFAOYSA-N

> <FORMULA>
C29H46O

> <MOLECULAR_WEIGHT>
410.686

> <EXACT_MASS>
410.354866101

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
51.61947600629217

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-[5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <ALOGPS_LOGP>
7.99

> <JCHEM_LOGP>
7.646398112333332

> <ALOGPS_LOGS>
-6.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.353012991872513

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
129.58799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.86e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-isopropylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0304267
     RDKit          3D
avenastenone
 76 79  0  0  0  0  0  0  0  0999 V2000
    5.5746    2.3899   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    0.9617   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    0.1319   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7281   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197    0.6365    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    1.2468    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.7100    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    0.4556    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -0.6976    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.9508    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -0.9993    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.6885    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -0.6673    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.3598    1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    0.2512    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720    0.0452    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8851    0.6479   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    1.3879   -0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.3045   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.3515   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.3596   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -1.8037   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.4085   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    0.8877   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    0.9016   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.1628    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.1724   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -1.2767   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -1.5982   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010   -1.7610    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    2.4818   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    2.9766   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    2.8737   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059    0.5639   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    0.2248   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.7915   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.4674    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    1.0325    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    1.4176    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    3.1278    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    3.2712    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    2.9263   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    1.0899    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.5955    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -0.3595    3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.1058    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.9113    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -2.0993    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.8825    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559   -1.2781    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    0.3735    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.3644    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269    0.5095    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7639   -1.0120    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2955    1.1283   -2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225   -0.6209   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -0.1479   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    1.4195   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -2.2931    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -2.3526   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -1.8631   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -1.2062   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    1.2670   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    1.6482   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.9313   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.9302   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.7444   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -2.0709   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.5553   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -1.9339   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4638   -1.0793   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -2.6893   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -1.3232   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -0.9801    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -2.4632    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.4464    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 19 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
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0      -1.320  -5.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -5.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.786  -6.657   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.159  -7.873   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.421  -9.300   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.685  -7.663   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   26                                                  
CONECT   12   11   13   23                                                  
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   15   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   12   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25    8   11   27                                             
CONECT   27   26                                                            
CONECT   28    3   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0304267
HETATM    1  C1  UNL     1       5.575   2.390  -1.846  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.844   0.962  -1.574  1.00  0.00           C  
HETATM    3  C3  UNL     1       4.947   0.132  -1.015  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.631   0.728  -0.669  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.320   0.636   0.777  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.029   1.247   1.240  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.945   2.710   0.895  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.839   0.456   1.384  1.00  0.00           C  
HETATM    9  C9  UNL     1       1.004  -0.698   2.407  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.475  -0.951   2.636  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.949  -0.999   1.207  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.363  -0.688   1.008  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.190  -0.667   2.030  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.641  -0.360   1.909  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.985   0.251   0.582  1.00  0.00           C  
HETATM   16  C16 UNL     1      -6.472   0.045   0.369  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.885   0.648  -0.924  1.00  0.00           C  
HETATM   18  O1  UNL     1      -7.851   1.388  -0.926  1.00  0.00           O  
HETATM   19  C18 UNL     1      -6.087   0.304  -2.130  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.620   0.352  -1.839  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.238  -0.360  -0.559  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.733  -1.804  -0.710  1.00  0.00           C  
HETATM   23  C22 UNL     1      -2.766  -0.408  -0.415  1.00  0.00           C  
HETATM   24  C23 UNL     1      -2.074   0.888  -0.713  1.00  0.00           C  
HETATM   25  C24 UNL     1      -0.631   0.902  -0.459  1.00  0.00           C  
HETATM   26  C25 UNL     1       0.002  -0.163   0.357  1.00  0.00           C  
HETATM   27  C26 UNL     1       0.631  -1.172  -0.571  1.00  0.00           C  
HETATM   28  C27 UNL     1       5.340  -1.277  -0.844  1.00  0.00           C  
HETATM   29  C28 UNL     1       6.691  -1.598  -1.477  1.00  0.00           C  
HETATM   30  C29 UNL     1       5.401  -1.761   0.585  1.00  0.00           C  
HETATM   31  H1  UNL     1       4.752   2.482  -2.595  1.00  0.00           H  
HETATM   32  H2  UNL     1       5.296   2.977  -0.945  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.488   2.874  -2.272  1.00  0.00           H  
HETATM   34  H4  UNL     1       6.806   0.564  -1.835  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.874   0.225  -1.330  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.656   1.792  -1.034  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.335  -0.467   1.030  1.00  0.00           H  
HETATM   38  H8  UNL     1       4.232   1.033   1.314  1.00  0.00           H  
HETATM   39  H9  UNL     1       2.325   1.418   2.392  1.00  0.00           H  
HETATM   40  H10 UNL     1       2.977   3.128   1.112  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.270   3.271   1.534  1.00  0.00           H  
HETATM   42  H12 UNL     1       1.786   2.926  -0.164  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.053   1.090   1.965  1.00  0.00           H  
HETATM   44  H14 UNL     1       1.407  -1.596   1.924  1.00  0.00           H  
HETATM   45  H15 UNL     1       1.528  -0.360   3.295  1.00  0.00           H  
HETATM   46  H16 UNL     1      -0.956  -0.106   3.170  1.00  0.00           H  
HETATM   47  H17 UNL     1      -0.631  -1.911   3.165  1.00  0.00           H  
HETATM   48  H18 UNL     1      -0.873  -2.099   0.944  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.834  -0.882   3.043  1.00  0.00           H  
HETATM   50  H20 UNL     1      -5.256  -1.278   2.131  1.00  0.00           H  
HETATM   51  H21 UNL     1      -4.896   0.373   2.702  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.832   1.364   0.621  1.00  0.00           H  
HETATM   53  H23 UNL     1      -7.027   0.510   1.232  1.00  0.00           H  
HETATM   54  H24 UNL     1      -6.764  -1.012   0.359  1.00  0.00           H  
HETATM   55  H25 UNL     1      -6.295   1.128  -2.875  1.00  0.00           H  
HETATM   56  H26 UNL     1      -6.422  -0.621  -2.628  1.00  0.00           H  
HETATM   57  H27 UNL     1      -4.085  -0.148  -2.672  1.00  0.00           H  
HETATM   58  H28 UNL     1      -4.320   1.419  -1.821  1.00  0.00           H  
HETATM   59  H29 UNL     1      -4.788  -2.293   0.286  1.00  0.00           H  
HETATM   60  H30 UNL     1      -4.030  -2.353  -1.401  1.00  0.00           H  
HETATM   61  H31 UNL     1      -5.717  -1.863  -1.171  1.00  0.00           H  
HETATM   62  H32 UNL     1      -2.362  -1.206  -1.076  1.00  0.00           H  
HETATM   63  H33 UNL     1      -2.289   1.267  -1.735  1.00  0.00           H  
HETATM   64  H34 UNL     1      -2.588   1.648  -0.048  1.00  0.00           H  
HETATM   65  H35 UNL     1      -0.379   1.931  -0.051  1.00  0.00           H  
HETATM   66  H36 UNL     1      -0.098   0.930  -1.461  1.00  0.00           H  
HETATM   67  H37 UNL     1       0.706  -0.744  -1.616  1.00  0.00           H  
HETATM   68  H38 UNL     1      -0.010  -2.071  -0.716  1.00  0.00           H  
HETATM   69  H39 UNL     1       1.601  -1.555  -0.218  1.00  0.00           H  
HETATM   70  H40 UNL     1       4.619  -1.934  -1.441  1.00  0.00           H  
HETATM   71  H41 UNL     1       7.464  -1.079  -0.875  1.00  0.00           H  
HETATM   72  H42 UNL     1       6.852  -2.689  -1.299  1.00  0.00           H  
HETATM   73  H43 UNL     1       6.765  -1.323  -2.527  1.00  0.00           H  
HETATM   74  H44 UNL     1       5.584  -0.980   1.329  1.00  0.00           H  
HETATM   75  H45 UNL     1       6.296  -2.463   0.720  1.00  0.00           H  
HETATM   76  H46 UNL     1       4.546  -2.446   0.821  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   34
CONECT    3    4   28
CONECT    4    5   35   36
CONECT    5    6   37   38
CONECT    6    7    8   39
CONECT    7   40   41   42
CONECT    8    9   26   43
CONECT    9   10   44   45
CONECT   10   11   46   47
CONECT   11   12   26   48
CONECT   12   13   13   23
CONECT   13   14   49
CONECT   14   15   50   51
CONECT   15   16   21   52
CONECT   16   17   53   54
CONECT   17   18   18   19
CONECT   19   20   55   56
CONECT   20   21   57   58
CONECT   21   22   23
CONECT   22   59   60   61
CONECT   23   24   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27
CONECT   27   67   68   69
CONECT   28   29   30   70
CONECT   29   71   72   73
CONECT   30   74   75   76
END

HMDB0304267
     RDKit          3D
avenastenone
 76 79  0  0  0  0  0  0  0  0999 V2000
    5.5746    2.3899   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    0.9617   -1.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    0.1319   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7281   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3197    0.6365    0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0289    1.2468    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.7100    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8394    0.4556    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -0.6976    2.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.9508    2.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -0.9993    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3627   -0.6885    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -0.6673    2.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407   -0.3598    1.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9849    0.2512    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4720    0.0452    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8851    0.6479   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8514    1.3879   -0.9262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0875    0.3045   -2.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    0.3515   -1.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2379   -0.3596   -0.5595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7334   -1.8037   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -0.4085   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    0.8877   -0.7131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6313    0.9016   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -0.1628    0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309   -1.1724   -0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -1.2767   -0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -1.5982   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010   -1.7610    0.5852 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7524    2.4818   -2.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2956    2.9766   -0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    2.8737   -2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059    0.5639   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    0.2248   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.7915   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.4674    1.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    1.0325    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3252    1.4176    2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    3.1278    1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    3.2712    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    2.9263   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0528    1.0899    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -1.5955    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5280   -0.3595    3.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.1058    3.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.9113    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8726   -2.0993    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342   -0.8825    3.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559   -1.2781    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8956    0.3735    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8325    1.3644    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0269    0.5095    1.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7639   -1.0120    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2955    1.1283   -2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4225   -0.6209   -2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853   -0.1479   -2.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    1.4195   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7877   -2.2931    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0299   -2.3526   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -1.8631   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3622   -1.2062   -1.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    1.2670   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    1.6482   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3792    1.9313   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0979    0.9302   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.7444   -1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0099   -2.0709   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -1.5553   -0.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6193   -1.9339   -1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4638   -1.0793   -0.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8523   -2.6893   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -1.3232   -2.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5843   -0.9801    1.3289 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2959   -2.4632    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -2.4464    0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  3
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  3 28  1  0
 28 29  1  0
 28 30  1  0
 26  8  1  0
 26 11  1  0
 23 12  1  0
 21 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  0
  9 44  1  0
  9 45  1  0
 10 46  1  0
 10 47  1  0
 11 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 19 55  1  0
 19 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
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 30 76  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₄₆O

Average Molecular Weight

410.686

Monoisotopic Molecular Weight

410.354866101

IUPAC Name

2,15-dimethyl-14-[5-(propan-2-yl)hept-5-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

Traditional Name

14-(5-isopropylhept-5-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-one

CAS Registry Number

Not Available

SMILES

CC=C(CCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC12C)C(C)C

InChI Identifier

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,11,19-20,22,25-27H,8-10,12-18H2,1-6H3

InChI Key

XHRPJMCAEXVFFM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Substituents

Triterpenoid
Stigmastane-skeleton
Oxosteroid
3-oxosteroid
3-oxo-delta-7-steroid
Delta-7-steroid
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

a sterol (CPD-12915 )

Ontology

Not Available

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

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	7.99	ALOGPS
logP	7.65	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	129.59 m³·mol⁻¹	ChemAxon
Polarizability	51.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	208.34	32859911
AllCCS	[M+H-H2O]+	206.282	32859911
AllCCS	[M+Na]+	210.774	32859911
AllCCS	[M+NH4]+	210.232	32859911
AllCCS	[M-H]-	208.652	32859911
AllCCS	[M+Na-2H]-	210.537	32859911
AllCCS	[M+HCOO]-	212.767	32859911
DeepCCS	[M-2H]-	240.214	30932474
DeepCCS	[M+Na]+	215.567	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
avenastenone,1TMS,isomer #1	CC=C(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3446.3	Semi standard non polar	33892256
avenastenone,1TMS,isomer #1	CC=C(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3281.4	Standard non polar	33892256
avenastenone,1TMS,isomer #1	CC=C(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3569.3	Standard polar	33892256
avenastenone,1TMS,isomer #2	CC=C(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3456.4	Semi standard non polar	33892256
avenastenone,1TMS,isomer #2	CC=C(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3312.3	Standard non polar	33892256
avenastenone,1TMS,isomer #2	CC=C(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C)CCC4(C)C3CCC21C)C(C)C	3592.2	Standard polar	33892256
avenastenone,1TBDMS,isomer #1	CC=C(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3672.8	Semi standard non polar	33892256
avenastenone,1TBDMS,isomer #1	CC=C(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3483.8	Standard non polar	33892256
avenastenone,1TBDMS,isomer #1	CC=C(CCC(C)C1CCC2C3=CCC4CC(O[Si](C)(C)C(C)(C)C)=CCC4(C)C3CCC21C)C(C)C	3686.9	Standard polar	33892256
avenastenone,1TBDMS,isomer #2	CC=C(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	3672.7	Semi standard non polar	33892256
avenastenone,1TBDMS,isomer #2	CC=C(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	3530.2	Standard non polar	33892256
avenastenone,1TBDMS,isomer #2	CC=C(CCC(C)C1CCC2C3=CCC4C=C(O[Si](C)(C)C(C)(C)C)CCC4(C)C3CCC21C)C(C)C	3712.4	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 10V, Positive-QTOF	splash10-03di-1117900000-d0e141079d400e411978	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 20V, Positive-QTOF	splash10-01ot-4029100000-2f416dcd0f8c082c0186	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 40V, Positive-QTOF	splash10-0fr2-6169000000-96e10e72105de172c034	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 10V, Negative-QTOF	splash10-0a4i-0000900000-abce8a2fa39a1d011eb6	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 20V, Negative-QTOF	splash10-0a4i-0001900000-ac16de0e5a5f94053c33	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 40V, Negative-QTOF	splash10-0006-3019000000-c66cd961a6669a4e7573	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 10V, Positive-QTOF	splash10-001i-0019000000-bb699eb404a8db9b4cfa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 20V, Positive-QTOF	splash10-0gx3-5039100000-5dd0dfbcaa1a0724bb00	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 40V, Positive-QTOF	splash10-06rx-9420000000-1d7019ddec9384d0ab08	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 10V, Negative-QTOF	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 20V, Negative-QTOF	splash10-0a4i-0003900000-b574d2411b786ec9615e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - avenastenone 40V, Negative-QTOF	splash10-052f-1019300000-186bf71631f953fdb5d0	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB030684

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75595903

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

Not Available

Showing metabocard for avenastenone (HMDB0304267)

MOL for HMDB0304267 (avenastenone)

3D MOL for HMDB0304267 (avenastenone)

3D SDF for HMDB0304267 (avenastenone)

3D-SDF for HMDB0304267 (avenastenone)

PDB for HMDB0304267 (avenastenone)

3D PDB for HMDB0304267 (avenastenone)

SMILES for HMDB0304267 (avenastenone)

INCHI for HMDB0304267 (avenastenone)

Structure for HMDB0304267 (avenastenone)

3D Structure for HMDB0304267 (avenastenone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra