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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:36:10 UTC

Update Date

2022-03-07 02:54:34 UTC

HMDB ID

HMDB0035594

Secondary Accession Numbers

HMDB35594

Metabolite Identification

Common Name

Bryononic acid

Description

Bryononic acid, also known as bryononate, belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. Bryononic acid has been detected, but not quantified in, fruits. This could make bryononic acid a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Bryononic acid.

Structure

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


  Mrv0541 05061308342D          

 33 37  0  0  0  0            999 V2000
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    6.1377    0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 33 24  1  0  0  0  0
M  END

HMDB0035594
     RDKit          3D
Bryononic acid
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M  END


  Mrv0541 05061308342D          

 33 37  0  0  0  0            999 V2000
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 29 20  1  0  0  0  0
 30  7  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 29  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  2  0  0  0  0
 33 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035594

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-22H,8-18H2,1-7H3,(H,32,33)

> <INCHI_KEY>
XKLPFWHBIRYSNP-UHFFFAOYSA-N

> <FORMULA>
C30H46O3

> <MOLECULAR_WEIGHT>
454.6844

> <EXACT_MASS>
454.344695338

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
54.579652974207605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
6.60

> <JCHEM_LOGP>
7.114703314333335

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.69285621740435

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615564205719523

> <JCHEM_PKA_STRONGEST_BASIC>
-7.471290151345441

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
132.53559999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035594
     RDKit          3D
Bryononic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.4754    0.9984   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    0.7070   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    1.7631    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556    1.5084    1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    3.0801    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.6684   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.6013   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.2160    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.2770    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -2.2586    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -2.2056   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -0.8371   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -0.6883   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -0.6650   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.5633   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    1.7708   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.5715   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    0.2659    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    0.4089    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    0.1575    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    0.8671   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.7424   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    2.1768   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.1469   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    0.3236   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403    0.0122   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -0.3077   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.0616    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    1.2551    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -1.1776    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -0.0484    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -1.4941    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -1.7955    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    0.1231   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    1.8939   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836    1.0455   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953    3.7520   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.6517    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897   -1.0251   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -1.4384   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.6320   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.2727    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -2.0446    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -1.5960    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.2809    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -3.2588    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.9151    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -2.7406   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.2879   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.4148   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -1.0651   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.2831   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.5138    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    2.3745    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.6821   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941    0.7192    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    1.1953    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -0.5149    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.7799    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    0.5736   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.9687   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    2.2596   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    2.7488    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.6656   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.7374   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.8887   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.3701   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    1.3472   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    1.8052    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    0.9765    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    1.9111    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352   -0.9501    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701   -2.0725    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -1.2783    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.3931    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.0180    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -1.8931   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -2.6014   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -2.2538    1.2526 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 21  2  1  0
 31 22  1  0
 20  8  1  0
 18 12  1  0
 33 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  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       9.743   0.230   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.457   1.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.413   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.503   5.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.930   4.414   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   0.413   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.160   0.413   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.700   0.413   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.010   4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.470   4.414   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770   1.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.470   1.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.780   3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.217   4.940   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.010   1.746   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.700   3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.320   3.080   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -3.397   3.950   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -2.485   6.457   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   20                                                       
CONECT    9    8   21                                                       
CONECT   10   13   19                                                       
CONECT   11   12   23                                                       
CONECT   12   11   28                                                       
CONECT   13   10   30                                                       
CONECT   14   15   26                                                       
CONECT   15   14   27                                                       
CONECT   16   17   26                                                       
CONECT   17   16   29                                                       
CONECT   18   22   27                                                       
CONECT   19   10   20   28                                                  
CONECT   20    8   19   29                                                  
CONECT   21    9   25   28                                                  
CONECT   22   18   26   30                                                  
CONECT   23   11   25   31                                                  
CONECT   24   27   32   33                                                  
CONECT   25    1    2   21   23                                             
CONECT   26    3   14   16   22                                             
CONECT   27    4   15   18   24                                             
CONECT   28    5   12   19   21                                             
CONECT   29    6   17   20   30                                             
CONECT   30    7   13   22   29                                             
CONECT   31   23                                                            
CONECT   32   24                                                            
CONECT   33   24                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

COMPND    HMDB0035594
HETATM    1  C1  UNL     1      -5.475   0.998  -1.926  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.881   0.707  -0.540  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.457   1.763   0.364  1.00  0.00           C  
HETATM    4  O1  UNL     1      -6.156   1.508   1.357  1.00  0.00           O  
HETATM    5  O2  UNL     1      -5.159   3.080   0.019  1.00  0.00           O  
HETATM    6  C4  UNL     1      -5.329  -0.668  -0.165  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.144  -1.601  -0.368  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.135  -1.216   0.724  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.947  -1.277   2.031  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.078  -2.259   0.865  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.999  -2.206  -0.167  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.494  -0.837  -0.478  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.562  -0.688  -2.008  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.976  -0.665  -0.180  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.453   0.563  -0.402  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.632   1.771  -0.571  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.834   1.571  -0.477  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.166   0.266   0.244  1.00  0.00           C  
HETATM   19  C17 UNL     1      -0.511   0.409   1.626  1.00  0.00           C  
HETATM   20  C18 UNL     1      -2.633   0.158   0.439  1.00  0.00           C  
HETATM   21  C19 UNL     1      -3.403   0.867  -0.671  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.940   0.742  -0.490  1.00  0.00           C  
HETATM   23  C21 UNL     1       3.339   2.177  -0.478  1.00  0.00           C  
HETATM   24  C22 UNL     1       3.397   0.147  -1.814  1.00  0.00           C  
HETATM   25  C23 UNL     1       4.882   0.324  -1.951  1.00  0.00           C  
HETATM   26  C24 UNL     1       5.640   0.012  -0.735  1.00  0.00           C  
HETATM   27  O3  UNL     1       6.819  -0.308  -0.864  1.00  0.00           O  
HETATM   28  C25 UNL     1       5.061   0.062   0.654  1.00  0.00           C  
HETATM   29  C26 UNL     1       5.552   1.255   1.412  1.00  0.00           C  
HETATM   30  C27 UNL     1       5.633  -1.178   1.360  1.00  0.00           C  
HETATM   31  C28 UNL     1       3.551  -0.048   0.625  1.00  0.00           C  
HETATM   32  C29 UNL     1       3.213  -1.494   0.485  1.00  0.00           C  
HETATM   33  C30 UNL     1       1.769  -1.796   0.310  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.187   0.123  -2.553  1.00  0.00           H  
HETATM   35  H2  UNL     1      -5.010   1.894  -2.333  1.00  0.00           H  
HETATM   36  H3  UNL     1      -6.584   1.045  -1.856  1.00  0.00           H  
HETATM   37  H4  UNL     1      -5.895   3.752  -0.215  1.00  0.00           H  
HETATM   38  H5  UNL     1      -5.698  -0.652   0.860  1.00  0.00           H  
HETATM   39  H6  UNL     1      -6.190  -1.025  -0.803  1.00  0.00           H  
HETATM   40  H7  UNL     1      -3.737  -1.438  -1.367  1.00  0.00           H  
HETATM   41  H8  UNL     1      -4.518  -2.632  -0.196  1.00  0.00           H  
HETATM   42  H9  UNL     1      -4.299  -0.273   2.321  1.00  0.00           H  
HETATM   43  H10 UNL     1      -4.727  -2.045   1.988  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.259  -1.596   2.870  1.00  0.00           H  
HETATM   45  H12 UNL     1      -1.685  -2.281   1.919  1.00  0.00           H  
HETATM   46  H13 UNL     1      -2.598  -3.259   0.764  1.00  0.00           H  
HETATM   47  H14 UNL     1      -0.194  -2.915   0.185  1.00  0.00           H  
HETATM   48  H15 UNL     1      -1.412  -2.741  -1.077  1.00  0.00           H  
HETATM   49  H16 UNL     1      -0.233   0.288  -2.351  1.00  0.00           H  
HETATM   50  H17 UNL     1       0.227  -1.415  -2.373  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.501  -1.065  -2.417  1.00  0.00           H  
HETATM   52  H19 UNL     1       0.838   2.283  -1.557  1.00  0.00           H  
HETATM   53  H20 UNL     1       0.986   2.514   0.193  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.262   2.375   0.196  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.387   1.682  -1.425  1.00  0.00           H  
HETATM   56  H23 UNL     1      -1.294   0.719   2.373  1.00  0.00           H  
HETATM   57  H24 UNL     1       0.249   1.195   1.650  1.00  0.00           H  
HETATM   58  H25 UNL     1      -0.067  -0.515   1.985  1.00  0.00           H  
HETATM   59  H26 UNL     1      -2.878   0.780   1.355  1.00  0.00           H  
HETATM   60  H27 UNL     1      -3.080   0.574  -1.673  1.00  0.00           H  
HETATM   61  H28 UNL     1      -3.192   1.969  -0.528  1.00  0.00           H  
HETATM   62  H29 UNL     1       4.410   2.260  -0.670  1.00  0.00           H  
HETATM   63  H30 UNL     1       3.000   2.749   0.400  1.00  0.00           H  
HETATM   64  H31 UNL     1       2.832   2.666  -1.361  1.00  0.00           H  
HETATM   65  H32 UNL     1       2.927   0.737  -2.650  1.00  0.00           H  
HETATM   66  H33 UNL     1       3.052  -0.889  -1.955  1.00  0.00           H  
HETATM   67  H34 UNL     1       5.205  -0.370  -2.782  1.00  0.00           H  
HETATM   68  H35 UNL     1       5.121   1.347  -2.353  1.00  0.00           H  
HETATM   69  H36 UNL     1       6.287   1.805   0.754  1.00  0.00           H  
HETATM   70  H37 UNL     1       6.172   0.977   2.315  1.00  0.00           H  
HETATM   71  H38 UNL     1       4.760   1.911   1.798  1.00  0.00           H  
HETATM   72  H39 UNL     1       6.735  -0.950   1.457  1.00  0.00           H  
HETATM   73  H40 UNL     1       5.570  -2.072   0.736  1.00  0.00           H  
HETATM   74  H41 UNL     1       5.261  -1.278   2.381  1.00  0.00           H  
HETATM   75  H42 UNL     1       3.172   0.393   1.583  1.00  0.00           H  
HETATM   76  H43 UNL     1       3.640  -2.018   1.391  1.00  0.00           H  
HETATM   77  H44 UNL     1       3.841  -1.893  -0.365  1.00  0.00           H  
HETATM   78  H45 UNL     1       1.703  -2.601  -0.480  1.00  0.00           H  
HETATM   79  H46 UNL     1       1.404  -2.254   1.253  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3    6   21
CONECT    3    4    4    5
CONECT    5   37
CONECT    6    7   38   39
CONECT    7    8   40   41
CONECT    8    9   10   20
CONECT    9   42   43   44
CONECT   10   11   45   46
CONECT   11   12   47   48
CONECT   12   13   14   18
CONECT   13   49   50   51
CONECT   14   15   15   33
CONECT   15   16   22
CONECT   16   17   52   53
CONECT   17   18   54   55
CONECT   18   19   20
CONECT   19   56   57   58
CONECT   20   21   59
CONECT   21   60   61
CONECT   22   23   24   31
CONECT   23   62   63   64
CONECT   24   25   65   66
CONECT   25   26   67   68
CONECT   26   27   27   28
CONECT   28   29   30   31
CONECT   29   69   70   71
CONECT   30   72   73   74
CONECT   31   32   75
CONECT   32   33   76   77
CONECT   33   78   79
END

HMDB0035594
     RDKit          3D
Bryononic acid
 79 83  0  0  0  0  0  0  0  0999 V2000
   -5.4754    0.9984   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    0.7070   -0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4573    1.7631    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1556    1.5084    1.3573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588    3.0801    0.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290   -0.6684   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.6013   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.2160    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9466   -1.2770    2.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0785   -2.2586    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992   -2.2056   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4935   -0.8371   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621   -0.6883   -2.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9759   -0.6650   -0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533    0.5633   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    1.7708   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337    1.5715   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664    0.2659    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    0.4089    1.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6326    0.1575    0.4386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4028    0.8671   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.7424   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3387    2.1768   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3968    0.1469   -1.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    0.3236   -1.9505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403    0.0122   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188   -0.3077   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    0.0616    0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5516    1.2551    1.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6325   -1.1776    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -0.0484    0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -1.4941    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7685   -1.7955    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1873    0.1231   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    1.8939   -2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5836    1.0455   -1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8953    3.7520   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -0.6517    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1897   -1.0251   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -1.4384   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177   -2.6320   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2986   -0.2727    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7275   -2.0446    1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -1.5960    2.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6852   -2.2809    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978   -3.2588    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -2.9151    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4119   -2.7406   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334    0.2879   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.4148   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -1.0651   -2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8381    2.2831   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.5138    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    2.3745    0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    1.6821   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941    0.7192    2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2490    1.1953    1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0671   -0.5149    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8782    0.7799    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798    0.5736   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.9687   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4103    2.2596   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    2.7488    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    2.6656   -1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9269    0.7374   -2.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.8887   -1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2052   -0.3701   -2.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1209    1.3472   -2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    1.8052    0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    0.9765    2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    1.9111    1.7977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352   -0.9501    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701   -2.0725    0.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610   -1.2783    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.3931    1.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   -2.0180    1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -1.8931   -0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -2.6014   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4038   -2.2538    1.2526 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
  2  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 31 32  1  0
 32 33  1  0
 21  2  1  0
 31 22  1  0
 20  8  1  0
 18 12  1  0
 33 14  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  7 40  1  0
  7 41  1  0
  9 42  1  0
  9 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 21 60  1  0
 21 61  1  0
 23 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  0
 25 68  1  0
 29 69  1  0
 29 70  1  0
 29 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 33 78  1  0
 33 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Bryononate	Generator
3-oxo-8-Multifloren-29-Oic acid	HMDB
2,4a,6a,9,9,12a,14a-Heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₃

Average Molecular Weight

454.6844

Monoisotopic Molecular Weight

454.344695338

IUPAC Name

2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-1,2,3,4,4a,5,6,6a,7,8,8a,9,10,11,12,12a,13,14,14a,14b-icosahydropicene-2-carboxylic acid

Traditional Name

2,4a,6a,9,9,12a,14a-heptamethyl-10-oxo-3,4,5,6,7,8,8a,11,12,13,14,14b-dodecahydro-1H-picene-2-carboxylic acid

CAS Registry Number

24480-44-2

SMILES

CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O

InChI Identifier

InChI=1S/C30H46O3/c1-25(2)21-9-8-20-19(28(21,5)12-11-23(25)31)10-13-30(7)22-18-27(4,24(32)33)15-14-26(22,3)16-17-29(20,30)6/h21-22H,8-18H2,1-7H3,(H,32,33)

InChI Key

XKLPFWHBIRYSNP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035594)

Source

Endogenous

Endogenous (HMDB: HMDB0035594)

Plant

Plant (HMDB: HMDB0035594)

Exogenous

Food

Food (HMDB: HMDB0035594)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0035594)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0035594)

Role

Biological role

Energy source (HMDB: HMDB0035594)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035594)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	244 - 245 °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	0.0015 g/L	ALOGPS
logP	6.6	ALOGPS
logP	7.11	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.54 m³·mol⁻¹	ChemAxon
Polarizability	54.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	205.162	31661259
DarkChem	[M-H]-	196.805	31661259
DeepCCS	[M-2H]-	250.33	30932474
DeepCCS	[M+Na]+	225.558	30932474
AllCCS	[M+H]+	217.2	32859911
AllCCS	[M+H-H2O]+	215.5	32859911
AllCCS	[M+NH4]+	218.7	32859911
AllCCS	[M+Na]+	219.1	32859911
AllCCS	[M-H]-	214.2	32859911
AllCCS	[M+Na-2H]-	216.0	32859911
AllCCS	[M+HCOO]-	218.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	10.25 minutes	32390414
Predicted by Siyang on May 30, 2022	24.2563 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.46 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3013.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	633.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	292.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	240.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	692.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	951.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1135.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	105.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1951.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	622.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1845.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	805.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	568.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	351.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	730.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bryononic acid	CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O	3136.8	Standard polar	33892256
Bryononic acid	CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O	3563.1	Standard non polar	33892256
Bryononic acid	CC1(C)C2CCC3=C(CCC4(C)C5CC(C)(CCC5(C)CCC34C)C(O)=O)C2(C)CCC1=O	3728.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bryononic acid,1TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(=O)C(C)(C)C1CC4	3646.9	Semi standard non polar	33892256
Bryononic acid,1TMS,isomer #2	CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC4	3747.9	Semi standard non polar	33892256
Bryononic acid,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC4	3657.8	Semi standard non polar	33892256
Bryononic acid,2TMS,isomer #1	CC1(C(=O)O[Si](C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C)C(C)(C)C1CC4	3450.2	Standard non polar	33892256
Bryononic acid,1TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(=O)C(C)(C)C1CC4	3891.8	Semi standard non polar	33892256
Bryononic acid,1TBDMS,isomer #2	CC1(C(=O)O)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC4	3968.9	Semi standard non polar	33892256
Bryononic acid,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC4	4125.8	Semi standard non polar	33892256
Bryononic acid,2TBDMS,isomer #1	CC1(C(=O)O[Si](C)(C)C(C)(C)C)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CC=C(O[Si](C)(C)C(C)(C)C)C(C)(C)C1CC4	3854.8	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bryononic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0017900000-bee8354371dcf4f55566	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bryononic acid GC-MS (1 TMS) - 70eV, Positive	splash10-03di-1012960000-2cada4b45d58b4d0ff93	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bryononic acid 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 - Bryononic acid 10V, Positive-QTOF	splash10-0a4i-0000900000-d3e2fb26dd922a96d439	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 20V, Positive-QTOF	splash10-0a4r-0123900000-844f74cdfca11f7c5b88	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 40V, Positive-QTOF	splash10-00kk-1149300000-4d0f308ede67dce802a7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 10V, Negative-QTOF	splash10-0udi-0000900000-972af181a721b4db4a48	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 20V, Negative-QTOF	splash10-0pb9-0000900000-2966cd058ee442c9478a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 40V, Negative-QTOF	splash10-000f-5007900000-aa50f885f1fc34215f1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 10V, Negative-QTOF	splash10-0udi-0000900000-896a352facf680cb901f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 20V, Negative-QTOF	splash10-0udi-0000900000-ff85855308ec26dae913	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 40V, Negative-QTOF	splash10-0udi-1001900000-10ddbfd0c9b3982fa255	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 10V, Positive-QTOF	splash10-0a4i-0001900000-30193a8b3cb89d3d71a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 20V, Positive-QTOF	splash10-052r-1055900000-a7c77b9db919cd96924f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bryononic acid 40V, Positive-QTOF	splash10-000i-0960100000-2e817c0e9d71885b079e	2021-09-23	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

FDB014286

KNApSAcK ID

C00055280

Chemspider ID

35013951

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751810

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Bryononic acid (HMDB0035594)

MOL for HMDB0035594 (Bryononic acid)

3D MOL for HMDB0035594 (Bryononic acid)

3D SDF for HMDB0035594 (Bryononic acid)

3D-SDF for HMDB0035594 (Bryononic acid)

PDB for HMDB0035594 (Bryononic acid)

3D PDB for HMDB0035594 (Bryononic acid)

SMILES for HMDB0035594 (Bryononic acid)

INCHI for HMDB0035594 (Bryononic acid)

Structure for HMDB0035594 (Bryononic acid)

3D Structure for HMDB0035594 (Bryononic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra