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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:35:35 UTC

Update Date

2021-09-26 23:07:10 UTC

HMDB ID

HMDB0253743

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Juvenate

Description

SCHEMBL1704748 belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. Based on a literature review very few articles have been published on SCHEMBL1704748. This compound has been identified in human blood as reported by (PMID: 31557052 ). Juvenate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Juvenate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0253744
     RDKit          3D
Juvenile hormone III
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.6462    0.4433   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.2545   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.6116   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.2114   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -0.8769    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -0.3261    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.6562   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.6678    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.3265    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.5992    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -0.1296    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.3598    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.5788   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.0377   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -0.0611    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    1.2958    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    0.6132    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    0.2812    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    0.9526   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   -0.4860   -3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055    0.6931   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    1.2959   -3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -1.6063    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.2501   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.4213   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.2388   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.2531    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.3079    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -1.6002    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -2.3642    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.4650   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.4011    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -0.1029    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    0.3571    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    0.8095   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.6042    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.5699   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.0398   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.8403    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -0.4249    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    1.2379    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.0565    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.0199   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    1.1690   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.7979   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

  Mrv1533004171522312D          

 19 19  0  0  0  0            999 V2000
    4.9375   -6.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -6.0132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -5.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -4.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -4.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085   -3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2350    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  4  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253743

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)C=C(C)CCC=C(C)CCC1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3

> <INCHI_KEY>
QVJMXSGZTCGLHZ-UHFFFAOYSA-N

> <FORMULA>
C16H26O3

> <MOLECULAR_WEIGHT>
266.381

> <EXACT_MASS>
266.188194697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.826795450463184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoate

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
3.88286426

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.221257456890154

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
78.4587

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253744
     RDKit          3D
Juvenile hormone III
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.6462    0.4433   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.2545   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.6116   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.2114   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -0.8769    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -0.3261    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.6562   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.6678    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.3265    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.5992    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -0.1296    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.3598    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.5788   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.0377   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -0.0611    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    1.2958    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    0.6132    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    0.2812    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    0.9526   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   -0.4860   -3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055    0.6931   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    1.2959   -3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -1.6063    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.2501   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.4213   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.2388   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.2531    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.3079    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -1.6002    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -2.3642    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.4650   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.4011    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -0.1029    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    0.3571    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    0.8095   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.6042    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.5699   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.0398   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.8403    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -0.4249    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    1.2379    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.0565    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.0199   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    1.1690   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.7979   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       9.217 -11.995   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.883 -11.225   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.883  -9.685   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.217  -8.915   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.549  -8.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.549  -7.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.883  -6.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.216  -6.605   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.216  -5.065   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.882  -4.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.882  -2.755   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.216  -1.985   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.548  -1.985   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.439   2.921   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.328   2.921   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   17                                                       
CONECT   17   16   15   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0253745
HETATM    1  C1  UNL     1       4.624   2.891   1.311  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.167   1.718   0.680  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.864   1.625  -0.664  1.00  0.00           C  
HETATM    4  O2  UNL     1       4.028   2.704  -1.329  1.00  0.00           O  
HETATM    5  C3  UNL     1       3.391   0.422  -1.330  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.195  -0.734  -0.720  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.469  -0.833   0.745  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.727  -1.905  -1.468  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.415  -2.475  -1.017  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.282  -1.537  -1.106  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.441  -1.270  -0.035  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.151  -1.895   1.297  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.608  -0.302  -0.116  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.809  -1.087   0.278  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.106  -0.359   0.289  1.00  0.00           C  
HETATM   16  O3  UNL     1      -4.471   0.199  -0.998  1.00  0.00           O  
HETATM   17  C14 UNL     1      -4.370   1.026   0.172  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.737   1.521   0.693  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.378   2.148   0.094  1.00  0.00           C  
HETATM   20  H1  UNL     1       3.832   3.541   1.679  1.00  0.00           H  
HETATM   21  H2  UNL     1       5.234   2.548   2.196  1.00  0.00           H  
HETATM   22  H3  UNL     1       5.336   3.464   0.678  1.00  0.00           H  
HETATM   23  H4  UNL     1       3.191   0.496  -2.403  1.00  0.00           H  
HETATM   24  H5  UNL     1       3.266  -1.869   1.096  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.831  -0.094   1.258  1.00  0.00           H  
HETATM   26  H7  UNL     1       4.530  -0.568   0.896  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.465  -2.739  -1.433  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.601  -1.632  -2.546  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.234  -3.376  -1.663  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.539  -2.872   0.022  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.043  -1.070  -2.050  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.885  -1.731   1.574  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.782  -1.435   2.093  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.364  -2.970   1.297  1.00  0.00           H  
HETATM   35  H16 UNL     1      -1.349   0.544   0.517  1.00  0.00           H  
HETATM   36  H17 UNL     1      -1.669  -0.009  -1.189  1.00  0.00           H  
HETATM   37  H18 UNL     1      -2.635  -1.571   1.276  1.00  0.00           H  
HETATM   38  H19 UNL     1      -2.851  -1.970  -0.423  1.00  0.00           H  
HETATM   39  H20 UNL     1      -4.945  -1.007   0.705  1.00  0.00           H  
HETATM   40  H21 UNL     1      -6.071   2.406   0.149  1.00  0.00           H  
HETATM   41  H22 UNL     1      -5.529   1.840   1.746  1.00  0.00           H  
HETATM   42  H23 UNL     1      -6.450   0.691   0.726  1.00  0.00           H  
HETATM   43  H24 UNL     1      -3.897   3.144  -0.055  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.857   2.296   1.086  1.00  0.00           H  
HETATM   45  H26 UNL     1      -2.678   2.086  -0.756  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4    5
CONECT    5    6    6   23
CONECT    6    7    8
CONECT    7   24   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
CONECT   11   12   13
CONECT   12   32   33   34
CONECT   13   14   35   36
CONECT   14   15   37   38
CONECT   15   16   17   39
CONECT   16   17
CONECT   17   18   19
CONECT   18   40   41   42
CONECT   19   43   44   45
END

HMDB0253744
     RDKit          3D
Juvenile hormone III
 45 45  0  0  0  0  0  0  0  0999 V2000
    6.6462    0.4433   -2.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    0.2545   -1.4746 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258   -0.6116   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -1.2114   -0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7040   -0.8769    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5160   -0.3261    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    0.6562   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.6678    1.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3147   -1.3265    1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4312   -0.5992    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -0.1296    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.3598    2.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.5788   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.0377   -0.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -0.0611    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0636    1.2958    0.9804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0921    0.6132    0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    0.2812    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4944    0.9526   -1.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7412   -0.4860   -3.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6055    0.6931   -1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    1.2959   -3.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -1.6063    1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9311    0.2501   -1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.4213   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    1.2388   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -1.2531    2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698    0.3079    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931   -1.6002    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5197   -2.3642    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.4650   -0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032   -1.4011    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549   -0.1029    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    0.3571    2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9019    0.8095   -1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.6042    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3038    0.5699   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003   -1.0398   -1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -0.8403    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9567   -0.4249    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8230    1.2379    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8872   -0.0565    2.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.0199   -1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5872    1.1690   -1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    1.7979   -1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  3
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 15  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  5 23  1  0
  7 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 14 38  1  0
 15 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
 19 43  1  0
 19 44  1  0
 19 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
10,11-Epoxyfarnesenic acid methyl ester	MeSH
Juvenile hormone III, (e,e)-isomer	MeSH
Juvenile hormone III, (R-(e,e))-isomer	MeSH
Juvenile hormone III, (e,e)-(+-)-isomer	MeSH
Juvenile hormone III, (S-(e,e))-isomer	MeSH
Juvenile hormone III, (Z,e)-isomer	MeSH
Methyl 10,11-epoxy-3,7,11-trimethyl-2,6-dodecanoate	MeSH
Methyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoic acid	Generator
Methyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoic acid	Generator

Chemical Formula

C₁₆H₂₆O₃

Average Molecular Weight

266.381

Monoisotopic Molecular Weight

266.188194697

IUPAC Name

methyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoate

Traditional Name

methyl 9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoate

CAS Registry Number

Not Available

SMILES

COC(=O)C=C(C)CCC=C(C)CCC1OC1(C)C

InChI Identifier

InChI=1S/C16H26O3/c1-12(9-10-14-16(3,4)19-14)7-6-8-13(2)11-15(17)18-5/h7,11,14H,6,8-10H2,1-5H3

InChI Key

QVJMXSGZTCGLHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Fatty acid ester
Fatty acyl
Methyl ester
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

an insect hormone (CPD-8838 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.04	ALOGPS
logP	3.88	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	78.46 m³·mol⁻¹	ChemAxon
Polarizability	31.83 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	171.497	30932474
DeepCCS	[M-H]-	169.139	30932474
DeepCCS	[M-2H]-	202.025	30932474
DeepCCS	[M+Na]+	177.59	30932474
AllCCS	[M+H]+	169.1	32859911
AllCCS	[M+H-H2O]+	165.8	32859911
AllCCS	[M+NH4]+	172.2	32859911
AllCCS	[M+Na]+	173.1	32859911
AllCCS	[M-H]-	171.3	32859911
AllCCS	[M+Na-2H]-	172.2	32859911
AllCCS	[M+HCOO]-	173.3	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Juvenate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k96-8960000000-2a8e317cfacf13c2db08	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juvenate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juvenate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Juvenate 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 - Juvenate 10V, Positive-QTOF	splash10-0aor-1590000000-1ca8ae3bcec6094653a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvenate 20V, Positive-QTOF	splash10-0avj-4790000000-4d684e9b914b75b25ef3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvenate 40V, Positive-QTOF	splash10-00l6-9200000000-8671c8ee372b1f611531	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvenate 10V, Negative-QTOF	splash10-014i-0090000000-df5863fe774c4a3378ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvenate 20V, Negative-QTOF	splash10-0api-1290000000-f96fe31ceeba4b6cb0ef	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Juvenate 40V, Negative-QTOF	splash10-052r-6910000000-0b9b6092263ddf7c8ec3	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91134

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Juvenate (HMDB0253743)

MOL for HMDB0253743 (Juvenate)

3D MOL for HMDB0253743 (Juvenate)

3D SDF for HMDB0253743 (Juvenate)

3D-SDF for HMDB0253743 (Juvenate)

PDB for HMDB0253743 (Juvenate)

3D PDB for HMDB0253743 (Juvenate)

SMILES for HMDB0253743 (Juvenate)

INCHI for HMDB0253743 (Juvenate)

Structure for HMDB0253743 (Juvenate)

3D Structure for HMDB0253743 (Juvenate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra