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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:00 UTC

Update Date

2022-03-07 02:52:26 UTC

HMDB ID

HMDB0030136

Secondary Accession Numbers

HMDB30136

Metabolite Identification

Common Name

Adhulupone

Description

Adhulupone belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Adhulupone has been detected, but not quantified in, alcoholic beverages. This could make adhulupone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Adhulupone.

Structure

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

HMDB0030136
     RDKit          3D
Adhulupone
 52 52  0  0  0  0  0  0  0  0999 V2000
    4.9612   -0.8425    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.6269    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.1635   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    0.4849   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.9815    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.3440    1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.5390   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.1091   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.6288   -2.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -0.0621   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.9758   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    0.0804   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    0.6152   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    0.8070    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.0220    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    2.2796    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    3.1352   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -1.1975    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.3151   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -3.0403   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -4.1441   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.8373    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.1376    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    1.6091    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -1.1116    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.4200    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -1.2067    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    0.8650    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    1.1400    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.2409   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.1545   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    1.2260   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -0.2305   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    2.6576   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -0.1190   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    1.5532   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.0137    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986    2.4165    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    1.3969    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012    3.1475    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    2.9109   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    4.0843    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.3069   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -1.0267    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -1.4348    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -2.6162   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -3.7674   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -4.9550   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -4.6053   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -2.4484    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -2.1912    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -3.8214    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 12 23  1  0
 23 24  2  0
 23  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

  Mrv0541 05061305012D          

 24 24  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239    2.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1501   -0.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030136

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3

> <INCHI_KEY>
GDCZKZRPSCZJKH-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.4339

> <EXACT_MASS>
332.198759384

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.4939770551708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)cyclopentane-1,2,4-trione

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
6.014614595666668

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1684630210706164

> <JCHEM_PKA_STRONGEST_BASIC>
-7.569607234212841

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
96.26029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)cyclopentane-1,2,4-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030136
     RDKit          3D
Adhulupone
 52 52  0  0  0  0  0  0  0  0999 V2000
    4.9612   -0.8425    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.6269    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.1635   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    0.4849   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.9815    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.3440    1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.5390   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.1091   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.6288   -2.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -0.0621   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.9758   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    0.0804   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    0.6152   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    0.8070    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.0220    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    2.2796    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    3.1352   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -1.1975    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.3151   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -3.0403   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -4.1441   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.8373    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.1376    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    1.6091    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -1.1116    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.4200    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -1.2067    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    0.8650    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    1.1400    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.2409   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.1545   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    1.2260   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -0.2305   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    2.6576   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -0.1190   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    1.5532   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.0137    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986    2.4165    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    1.3969    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012    3.1475    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    2.9109   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    4.0843    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.3069   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -1.0267    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -1.4348    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -2.6162   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -3.7674   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -4.9550   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -4.6053   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -2.4484    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -2.1912    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -3.8214    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 12 23  1  0
 23 24  2  0
 23  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  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      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.014   3.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.031   5.513   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.133   3.728   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.151   5.513   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.543  -3.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.477   2.904   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.597   2.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.507   4.049   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.627   4.049   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.147  -1.375   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.735  -1.536   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.770   1.651   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   12                                                            
CONECT    3   12                                                            
CONECT    4   13                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7    1   14                                                       
CONECT    8   10   12                                                       
CONECT    9   11   13                                                       
CONECT   10    8   20                                                       
CONECT   11    9   20                                                       
CONECT   12    2    3    8                                                  
CONECT   13    4    5    9                                                  
CONECT   14    6    7   16                                                  
CONECT   15   16   17   18                                                  
CONECT   16   14   15   21                                                  
CONECT   17   15   19   22                                                  
CONECT   18   15   20   23                                                  
CONECT   19   17   20   24                                                  
CONECT   20   10   11   18   19                                             
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23   18                                                            
CONECT   24   19                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   48    0
END

COMPND    HMDB0030136
HETATM    1  C1  UNL     1       4.961  -0.842   0.973  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.044   0.627   0.757  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.971   1.163  -0.171  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.114   0.485  -1.526  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.622   0.982   0.358  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.409   0.344   1.408  1.00  0.00           O  
HETATM    7  C6  UNL     1       1.441   1.539  -0.317  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.202   1.109  -1.698  1.00  0.00           C  
HETATM    9  O2  UNL     1       1.658   1.629  -2.732  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.312  -0.062  -1.640  1.00  0.00           C  
HETATM   11  O3  UNL     1       0.287  -0.976  -2.482  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.511   0.080  -0.418  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.871   0.615  -0.807  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.718   0.807   0.382  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.202   2.022   0.660  1.00  0.00           C  
HETATM   16  C13 UNL     1      -4.061   2.280   1.842  1.00  0.00           C  
HETATM   17  C14 UNL     1      -2.861   3.135  -0.252  1.00  0.00           C  
HETATM   18  C15 UNL     1      -0.583  -1.197   0.346  1.00  0.00           C  
HETATM   19  C16 UNL     1      -1.171  -2.315  -0.401  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.206  -3.040  -0.066  1.00  0.00           C  
HETATM   21  C18 UNL     1      -2.657  -4.144  -0.972  1.00  0.00           C  
HETATM   22  C19 UNL     1      -2.956  -2.837   1.188  1.00  0.00           C  
HETATM   23  C20 UNL     1       0.171   1.138   0.387  1.00  0.00           C  
HETATM   24  O4  UNL     1      -0.205   1.609   1.423  1.00  0.00           O  
HETATM   25  H1  UNL     1       4.391  -1.112   1.890  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.627  -1.420   0.083  1.00  0.00           H  
HETATM   27  H3  UNL     1       6.011  -1.207   1.177  1.00  0.00           H  
HETATM   28  H4  UNL     1       6.018   0.865   0.277  1.00  0.00           H  
HETATM   29  H5  UNL     1       5.029   1.140   1.729  1.00  0.00           H  
HETATM   30  H6  UNL     1       4.166   2.241  -0.302  1.00  0.00           H  
HETATM   31  H7  UNL     1       5.051  -0.154  -1.484  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.288   1.226  -2.306  1.00  0.00           H  
HETATM   33  H9  UNL     1       3.304  -0.231  -1.679  1.00  0.00           H  
HETATM   34  H10 UNL     1       1.439   2.658  -0.333  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.384  -0.119  -1.465  1.00  0.00           H  
HETATM   36  H12 UNL     1      -1.751   1.553  -1.348  1.00  0.00           H  
HETATM   37  H13 UNL     1      -2.972   0.014   1.056  1.00  0.00           H  
HETATM   38  H14 UNL     1      -5.099   2.417   1.464  1.00  0.00           H  
HETATM   39  H15 UNL     1      -3.990   1.397   2.520  1.00  0.00           H  
HETATM   40  H16 UNL     1      -3.701   3.147   2.435  1.00  0.00           H  
HETATM   41  H17 UNL     1      -3.270   2.911  -1.251  1.00  0.00           H  
HETATM   42  H18 UNL     1      -3.338   4.084   0.094  1.00  0.00           H  
HETATM   43  H19 UNL     1      -1.749   3.307  -0.307  1.00  0.00           H  
HETATM   44  H20 UNL     1      -1.077  -1.027   1.327  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.490  -1.435   0.634  1.00  0.00           H  
HETATM   46  H22 UNL     1      -0.697  -2.616  -1.368  1.00  0.00           H  
HETATM   47  H23 UNL     1      -3.466  -3.767  -1.655  1.00  0.00           H  
HETATM   48  H24 UNL     1      -3.157  -4.955  -0.374  1.00  0.00           H  
HETATM   49  H25 UNL     1      -1.820  -4.605  -1.522  1.00  0.00           H  
HETATM   50  H26 UNL     1      -2.300  -2.448   1.984  1.00  0.00           H  
HETATM   51  H27 UNL     1      -3.825  -2.191   0.945  1.00  0.00           H  
HETATM   52  H28 UNL     1      -3.408  -3.821   1.536  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4    5   30
CONECT    4   31   32   33
CONECT    5    6    6    7
CONECT    7    8   23   34
CONECT    8    9    9   10
CONECT   10   11   11   12
CONECT   12   13   18   23
CONECT   13   14   35   36
CONECT   14   15   15   37
CONECT   15   16   17
CONECT   16   38   39   40
CONECT   17   41   42   43
CONECT   18   19   44   45
CONECT   19   20   20   46
CONECT   20   21   22
CONECT   21   47   48   49
CONECT   22   50   51   52
CONECT   23   24   24
END

HMDB0030136
     RDKit          3D
Adhulupone
 52 52  0  0  0  0  0  0  0  0999 V2000
    4.9612   -0.8425    0.9732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439    0.6269    0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9712    1.1635   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    0.4849   -1.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216    0.9815    0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.3440    1.4076 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    1.5390   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2025    1.1091   -1.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585    1.6288   -2.7323 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3118   -0.0621   -1.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -0.9758   -2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    0.0804   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8712    0.6152   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    0.8070    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024    2.0220    0.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607    2.2796    1.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    3.1352   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -1.1975    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708   -2.3151   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2062   -3.0403   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -4.1441   -0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560   -2.8373    1.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709    1.1376    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    1.6091    1.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3908   -1.1116    1.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6275   -1.4200    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -1.2067    1.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175    0.8650    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    1.1400    1.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    2.2409   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508   -0.1545   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    1.2260   -2.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044   -0.2305   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    2.6576   -0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3842   -0.1190   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7510    1.5532   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722    0.0137    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0986    2.4165    1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898    1.3969    2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7012    3.1475    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    2.9109   -1.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378    4.0843    0.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    3.3069   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767   -1.0267    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4898   -1.4348    0.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -2.6162   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4663   -3.7674   -1.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573   -4.9550   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -4.6053   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2999   -2.4484    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253   -2.1912    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -3.8214    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  3
 15 16  1  0
 15 17  1  0
 12 18  1  0
 18 19  1  0
 19 20  2  3
 20 21  1  0
 20 22  1  0
 12 23  1  0
 23 24  2  0
 23  7  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  7 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 21 47  1  0
 21 48  1  0
 21 49  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(4-bromo-Phenyl)-3-(tetrahydro-furan-2-ylmethyl)-thiourea	HMDB
cis-Humulinic acid, TMS	HMDB
N-(4-Bromophenyl)-n'-(tetrahydro-2-furanylmethyl)thiourea	HMDB
trans-Humulinic acid, TMS	HMDB

Chemical Formula

C₂₀H₂₈O₄

Average Molecular Weight

332.4339

Monoisotopic Molecular Weight

332.198759384

IUPAC Name

3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)cyclopentane-1,2,4-trione

Traditional Name

3,3-bis(3-methylbut-2-en-1-yl)-5-(2-methylbutanoyl)cyclopentane-1,2,4-trione

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O

InChI Identifier

InChI=1S/C20H28O4/c1-7-14(6)16(21)15-17(22)19(24)20(18(15)23,10-8-12(2)3)11-9-13(4)5/h8-9,14-15H,7,10-11H2,1-6H3

InChI Key

GDCZKZRPSCZJKH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Beta-diketones

Alternative Parents

Substituents

1,3-diketone
Cyclic ketone
Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030136)

Source

Endogenous

Endogenous (HMDB: HMDB0030136)

Exogenous

Food

Food (HMDB: HMDB0030136)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0030136)

Process

Naturally occurring process

Biological process

Cellular process

Cell signaling (HMDB: HMDB0030136)

Role

Biological role

Energy source (HMDB: HMDB0030136)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030136)

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
Water Solubility	0.012 g/L	ALOGPS
logP	3.39	ALOGPS
logP	6.01	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	1.17	ChemAxon
pKa (Strongest Basic)	-7.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.28 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.26 m³·mol⁻¹	ChemAxon
Polarizability	37.49 Å³	ChemAxon
Number of Rings	1	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]+	181.139	31661259
DarkChem	[M-H]-	180.346	31661259
DeepCCS	[M+H]+	192.097	30932474
DeepCCS	[M-H]-	189.739	30932474
DeepCCS	[M-2H]-	223.971	30932474
DeepCCS	[M+Na]+	199.198	30932474
AllCCS	[M+H]+	180.9	32859911
AllCCS	[M+H-H2O]+	178.0	32859911
AllCCS	[M+NH4]+	183.5	32859911
AllCCS	[M+Na]+	184.3	32859911
AllCCS	[M-H]-	188.3	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	190.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Adhulupone	CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2847.1	Standard polar	33892256
Adhulupone	CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2232.9	Standard non polar	33892256
Adhulupone	CCC(C)C(=O)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2200.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Adhulupone,1TMS,isomer #1	CCC(C)C(O[Si](C)(C)C)=C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2391.8	Semi standard non polar	33892256
Adhulupone,1TMS,isomer #1	CCC(C)C(O[Si](C)(C)C)=C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2229.5	Standard non polar	33892256
Adhulupone,1TMS,isomer #2	CCC(C)=C(O[Si](C)(C)C)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2422.3	Semi standard non polar	33892256
Adhulupone,1TMS,isomer #2	CCC(C)=C(O[Si](C)(C)C)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2262.0	Standard non polar	33892256
Adhulupone,1TMS,isomer #3	CCC(C)C(=O)C1=C(O[Si](C)(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2336.5	Semi standard non polar	33892256
Adhulupone,1TMS,isomer #3	CCC(C)C(=O)C1=C(O[Si](C)(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2220.6	Standard non polar	33892256
Adhulupone,1TMS,isomer #4	CCC(C)C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=O	2339.3	Semi standard non polar	33892256
Adhulupone,1TMS,isomer #4	CCC(C)C(=O)C1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=O	2216.3	Standard non polar	33892256
Adhulupone,2TMS,isomer #1	CCC(C)=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2439.4	Semi standard non polar	33892256
Adhulupone,2TMS,isomer #1	CCC(C)=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2366.9	Standard non polar	33892256
Adhulupone,2TMS,isomer #2	CCC(C)=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=O	2454.1	Semi standard non polar	33892256
Adhulupone,2TMS,isomer #2	CCC(C)=C(O[Si](C)(C)C)C1=C(O[Si](C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=O	2361.5	Standard non polar	33892256
Adhulupone,1TBDMS,isomer #1	CCC(C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2634.0	Semi standard non polar	33892256
Adhulupone,1TBDMS,isomer #1	CCC(C)C(O[Si](C)(C)C(C)(C)C)=C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2445.9	Standard non polar	33892256
Adhulupone,1TBDMS,isomer #2	CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2646.8	Semi standard non polar	33892256
Adhulupone,1TBDMS,isomer #2	CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1C(=O)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2497.4	Standard non polar	33892256
Adhulupone,1TBDMS,isomer #3	CCC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2569.1	Semi standard non polar	33892256
Adhulupone,1TBDMS,isomer #3	CCC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2431.9	Standard non polar	33892256
Adhulupone,1TBDMS,isomer #4	CCC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=O	2582.6	Semi standard non polar	33892256
Adhulupone,1TBDMS,isomer #4	CCC(C)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=O	2422.2	Standard non polar	33892256
Adhulupone,2TBDMS,isomer #1	CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2882.6	Semi standard non polar	33892256
Adhulupone,2TBDMS,isomer #1	CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O	2746.2	Standard non polar	33892256
Adhulupone,2TBDMS,isomer #2	CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=O	2892.1	Semi standard non polar	33892256
Adhulupone,2TBDMS,isomer #2	CCC(C)=C(O[Si](C)(C)C(C)(C)C)C1=C(O[Si](C)(C)C(C)(C)C)C(CC=C(C)C)(CC=C(C)C)C(=O)C1=O	2732.1	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Adhulupone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aor-9122000000-74928b1595be39056867	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Adhulupone 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 - Adhulupone 10V, Positive-QTOF	splash10-00lr-1249000000-d1d48b1d8d793af877e1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 20V, Positive-QTOF	splash10-0699-6693000000-ae6d2cff8e7de79dc101	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 40V, Positive-QTOF	splash10-052b-9400000000-f0864ba80f9e5e40e300	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 10V, Negative-QTOF	splash10-001i-0029000000-081f825cb858117ba32e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 20V, Negative-QTOF	splash10-000t-4293000000-bb0cb23f587b450092f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 40V, Negative-QTOF	splash10-0002-9660000000-7a8d1cdbbaf6a7dba7de	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 10V, Negative-QTOF	splash10-001i-0009000000-bd69facddc36af19b908	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 20V, Negative-QTOF	splash10-001i-0349000000-023691d715535fd72326	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 40V, Negative-QTOF	splash10-004j-0920000000-fa33c44ae6ce6ada550f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 10V, Positive-QTOF	splash10-001i-0029000000-a148ee16ea51a2518fc2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 20V, Positive-QTOF	splash10-0arr-7597000000-be0b2b8ec87024b3c502	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Adhulupone 40V, Positive-QTOF	splash10-052b-1910000000-41a8680bef6c2a68a243	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

FDB001941

KNApSAcK ID

Not Available

Chemspider ID

35013141

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15558357

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 Adhulupone (HMDB0030136)

MOL for HMDB0030136 (Adhulupone)

3D MOL for HMDB0030136 (Adhulupone)

3D SDF for HMDB0030136 (Adhulupone)

3D-SDF for HMDB0030136 (Adhulupone)

PDB for HMDB0030136 (Adhulupone)

3D PDB for HMDB0030136 (Adhulupone)

SMILES for HMDB0030136 (Adhulupone)

INCHI for HMDB0030136 (Adhulupone)

Structure for HMDB0030136 (Adhulupone)

3D Structure for HMDB0030136 (Adhulupone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra