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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 20:48:02 UTC

Update Date

2021-09-26 22:50:40 UTC

HMDB ID

HMDB0243551

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Bioallethrin

Description

Allethrin, also known as pynamin or duocide, belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group. Based on a literature review a significant number of articles have been published on Allethrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bioallethrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Bioallethrin 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

HMDB0243551
     RDKit          3D
Bioallethrin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.3880    2.3153   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    2.1741   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.5756    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.5044    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.2097    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.4852   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.4415    1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -0.7272    1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.0060    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -2.9102    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -2.3610    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -1.5809   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -0.4624   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.0411   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.1736   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -0.5112   -3.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -1.4958    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.2497    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -2.1633    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.4796    2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.7982    2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.9310    2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    2.0134   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    2.7445    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    1.7453   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    3.4658    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    2.9990    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.3770   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -0.2517   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.6014   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -1.4013    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -3.4731    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.2425   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.0057   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.7393   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    0.7985   -3.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    1.8704   -3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.8206   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225    0.2664   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.4041   -3.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.4906    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.2488    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.4644    2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -2.0073    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.7287    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -3.2423    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.2887    3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    0.5410    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 21  4  1  0
 17 11  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
M  END


  Mrv1652307282022232D          

 22 23  0  0  0  0            999 V2000
    3.5136    0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    2.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8419    2.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6931    0.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2082    0.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6009    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    1.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    0.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0614    1.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739    2.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3108   -0.6571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    0.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6325    1.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 15  2  0  0  0  0
 21 18  2  0  0  0  0
 22 16  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0243551

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

> <INCHI_KEY>
ZCVAOQKBXKSDMS-UHFFFAOYSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.4079

> <EXACT_MASS>
302.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5588698944844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
4.056190477666667

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.088175488996406

> <JCHEM_PKA_STRONGEST_BASIC>
-5.948486023212152

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
88.70999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrethrin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0243551
     RDKit          3D
Bioallethrin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.3880    2.3153   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    2.1741   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.5756    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.5044    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.2097    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.4852   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.4415    1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -0.7272    1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.0060    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -2.9102    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -2.3610    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -1.5809   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -0.4624   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.0411   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.1736   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -0.5112   -3.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -1.4958    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.2497    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -2.1633    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.4796    2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.7982    2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.9310    2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    2.0134   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    2.7445    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    1.7453   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    3.4658    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    2.9990    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.3770   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -0.2517   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.6014   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -1.4013    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -3.4731    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.2425   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.0057   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.7393   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    0.7985   -3.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    1.8704   -3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.8206   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225    0.2664   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.4041   -3.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.4906    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.2488    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.4644    2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -2.0073    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.7287    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -3.2423    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.2887    3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    0.5410    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 21  4  1  0
 17 11  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
M  END

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0       6.559   0.590   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.389   2.032   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.055   4.342   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.880   4.165   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.798   5.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.438   5.126   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.027   0.429   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.122   1.675   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.722   2.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.314   0.500   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.055   2.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.560   2.659   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.590   1.514   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.388   2.802   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.820   0.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.153   2.032   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.848   2.802   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.514   2.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.618   4.136   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.447  -1.227   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.514   0.492   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.181   2.802   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   19                                                            
CONECT    6   19                                                            
CONECT    7    1    8                                                       
CONECT    8    7   13                                                       
CONECT    9   11   14                                                       
CONECT   10   15   16                                                       
CONECT   11    2    3    9                                                  
CONECT   12    4   13   16                                                  
CONECT   13    8   12   15                                                  
CONECT   14    9   17   19                                                  
CONECT   15   10   13   20                                                  
CONECT   16   10   12   22                                                  
CONECT   17   14   18   19                                                  
CONECT   18   17   21   22                                                  
CONECT   19    5    6   14   17                                             
CONECT   20   15                                                            
CONECT   21   18                                                            
CONECT   22   16   18                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

COMPND    HMDB0243551
HETATM    1  C1  UNL     1       5.388   2.315  -0.699  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.053   2.174  -0.679  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.235   2.576   0.461  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.446   1.504   1.098  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.338   0.210   0.831  1.00  0.00           C  
HETATM    6  C6  UNL     1       3.064  -0.485  -0.270  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.403  -0.441   1.755  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.155  -0.727   1.185  1.00  0.00           O  
HETATM    9  C8  UNL     1      -0.347  -2.006   1.091  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.421  -2.910   1.567  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.647  -2.361   0.504  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.240  -1.581  -0.624  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.542  -0.462  -1.272  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.960   0.041  -2.429  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.261   1.174  -3.093  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.160  -0.511  -3.121  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.837  -1.496   0.716  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.701  -0.250   1.565  1.00  0.00           C  
HETATM   19  C17 UNL     1      -4.188  -2.163   0.889  1.00  0.00           C  
HETATM   20  C18 UNL     1       1.332   0.480   2.927  1.00  0.00           C  
HETATM   21  C19 UNL     1       1.576   1.798   2.255  1.00  0.00           C  
HETATM   22  O3  UNL     1       1.151   2.931   2.576  1.00  0.00           O  
HETATM   23  H1  UNL     1       5.981   2.013  -1.550  1.00  0.00           H  
HETATM   24  H2  UNL     1       5.853   2.744   0.174  1.00  0.00           H  
HETATM   25  H3  UNL     1       3.590   1.745  -1.559  1.00  0.00           H  
HETATM   26  H4  UNL     1       2.582   3.466   0.209  1.00  0.00           H  
HETATM   27  H5  UNL     1       3.936   2.999   1.232  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.552  -0.377  -1.251  1.00  0.00           H  
HETATM   29  H7  UNL     1       4.123  -0.252  -0.333  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.024  -1.601  -0.081  1.00  0.00           H  
HETATM   31  H9  UNL     1       1.852  -1.401   2.084  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.864  -3.473   0.556  1.00  0.00           H  
HETATM   33  H11 UNL     1      -2.772  -2.242  -1.379  1.00  0.00           H  
HETATM   34  H12 UNL     1      -0.666  -0.006  -0.837  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.621   1.739  -2.366  1.00  0.00           H  
HETATM   36  H14 UNL     1      -0.632   0.798  -3.920  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.003   1.870  -3.565  1.00  0.00           H  
HETATM   38  H16 UNL     1      -3.908  -0.821  -2.355  1.00  0.00           H  
HETATM   39  H17 UNL     1      -3.622   0.266  -3.766  1.00  0.00           H  
HETATM   40  H18 UNL     1      -2.853  -1.404  -3.693  1.00  0.00           H  
HETATM   41  H19 UNL     1      -2.010   0.491   1.117  1.00  0.00           H  
HETATM   42  H20 UNL     1      -3.695   0.249   1.621  1.00  0.00           H  
HETATM   43  H21 UNL     1      -2.335  -0.464   2.585  1.00  0.00           H  
HETATM   44  H22 UNL     1      -4.588  -2.007   1.916  1.00  0.00           H  
HETATM   45  H23 UNL     1      -4.953  -1.729   0.195  1.00  0.00           H  
HETATM   46  H24 UNL     1      -4.151  -3.242   0.690  1.00  0.00           H  
HETATM   47  H25 UNL     1       2.155   0.289   3.644  1.00  0.00           H  
HETATM   48  H26 UNL     1       0.345   0.541   3.398  1.00  0.00           H  
CONECT    1    2    2   23   24
CONECT    2    3   25
CONECT    3    4   26   27
CONECT    4    5    5   21
CONECT    5    6    7
CONECT    6   28   29   30
CONECT    7    8   20   31
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   17   32
CONECT   12   13   17   33
CONECT   13   14   14   34
CONECT   14   15   16
CONECT   15   35   36   37
CONECT   16   38   39   40
CONECT   17   18   19
CONECT   18   41   42   43
CONECT   19   44   45   46
CONECT   20   21   47   48
CONECT   21   22   22
END

HMDB0243551
     RDKit          3D
Bioallethrin
 48 49  0  0  0  0  0  0  0  0999 V2000
    5.3880    2.3153   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0531    2.1741   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2353    2.5756    0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    1.5044    1.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380    0.2097    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.4852   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -0.4415    1.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549   -0.7272    1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.0060    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -2.9102    1.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475   -2.3610    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399   -1.5809   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5425   -0.4624   -1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    0.0411   -2.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    1.1736   -3.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -0.5112   -3.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373   -1.4958    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.2497    1.5654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -2.1633    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3317    0.4796    2.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759    1.7982    2.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    2.9310    2.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    2.0134   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527    2.7445    0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    1.7453   -1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    3.4658    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    2.9990    1.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -0.3770   -1.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233   -0.2517   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239   -1.6014   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -1.4013    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640   -3.4731    0.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725   -2.2425   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -0.0057   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207    1.7393   -2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    0.7985   -3.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025    1.8704   -3.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.8206   -2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6225    0.2664   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8528   -1.4041   -3.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.4906    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6947    0.2488    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -0.4644    2.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -2.0073    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9526   -1.7287    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -3.2423    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1549    0.2887    3.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453    0.5410    3.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 14 16  1  0
 12 17  1  0
 17 18  1  0
 17 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 21  4  1  0
 17 11  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  6 28  1  0
  6 29  1  0
  6 30  1  0
  7 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 16 39  1  0
 16 40  1  0
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester	ChEBI
3-Allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemate	ChEBI
3-Allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate	ChEBI
3-Allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylate	ChEBI
Bioallethrin	ChEBI
Pynamin	ChEBI
Duocide	Kegg
2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester	Generator
3-Allyl-2-methyl-4-oxo-2-cyclopenten-1-yl chrysanthemic acid	Generator
3-Allyl-2-methyl-4-oxocyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylic acid	Generator
3-Allyl-4-keto-2-methylcyclopentenyl chrysanthemum monocarboxylic acid	Generator
Allethrins	MeSH
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-propenyl)-2-cyclopenten-1-yl ester	MeSH

Chemical Formula

C₁₉H₂₆O₃

Average Molecular Weight

302.4079

Monoisotopic Molecular Weight

302.188194698

IUPAC Name

2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

Traditional Name

pyrethrin

CAS Registry Number

Not Available

SMILES

CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C

InChI Identifier

InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3

InChI Key

ZCVAOQKBXKSDMS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrethroids. These are organic compounds similar to the pyrethrins. Some pyrethroids containing a chrysanthemic acid esterified with a cyclopentenone (pyrethrins), or with a phenoxybenzyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Pyrethroids

Alternative Parents

Substituents

Pyrethroid skeleton
Monoterpenoid
Monocyclic monoterpenoid
Cyclopropanecarboxylic acid or derivatives
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclopropanes (CHEBI:34572 )
Cyclopropane and cyclobutane monoterpenoids (C14337 )
Pyrethroid insecticides (C14337 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (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	3.58	ALOGPS
logP	4.06	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	18.09	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	88.71 m³·mol⁻¹	ChemAxon
Polarizability	34.56 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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
DeepCCS	[M+H]+	174.031	30932474
DeepCCS	[M-H]-	171.674	30932474
DeepCCS	[M-2H]-	205.253	30932474
DeepCCS	[M+Na]+	180.48	30932474
AllCCS	[M+H]+	174.1	32859911
AllCCS	[M+H-H2O]+	171.1	32859911
AllCCS	[M+NH4]+	176.8	32859911
AllCCS	[M+Na]+	177.6	32859911
AllCCS	[M-H]-	181.2	32859911
AllCCS	[M+Na-2H]-	181.3	32859911
AllCCS	[M+HCOO]-	181.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Bioallethrin	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	2640.7	Standard polar	33892256
Bioallethrin	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	2063.6	Standard non polar	33892256
Bioallethrin	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	2061.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Bioallethrin,1TMS,isomer #1	C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C	2154.0	Semi standard non polar	33892256
Bioallethrin,1TMS,isomer #1	C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C	2051.5	Standard non polar	33892256
Bioallethrin,1TMS,isomer #1	C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C	2405.2	Standard polar	33892256
Bioallethrin,1TBDMS,isomer #1	C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C(C)(C)C	2365.7	Semi standard non polar	33892256
Bioallethrin,1TBDMS,isomer #1	C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C(C)(C)C	2226.2	Standard non polar	33892256
Bioallethrin,1TBDMS,isomer #1	C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C1O[Si](C)(C)C(C)(C)C	2523.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Bioallethrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2020-08-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Bioallethrin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0096-9500000000-70a98d42082c3f4b3c4e	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin LC-ESI-QTOF 10V, positive-QTOF	splash10-0f79-0901000000-317e8414ec3cd132d7d6	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin LC-ESI-QTOF 20V, positive-QTOF	splash10-000i-0900000000-f5727e43a4d8157c607c	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin LC-ESI-QTOF 30V, positive-QTOF	splash10-000i-0900000000-ccfeff4119a4c59853d8	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin LC-ESI-QTOF 40V, positive-QTOF	splash10-000i-0900000000-d64f9f20926490a9787d	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin LC-ESI-QTOF 50V, positive-QTOF	splash10-014r-0900000000-6acd9ccaecebc333612b	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin LC-ESI-QTOF 27V, positive-QTOF	splash10-000i-0900000000-bc7a51d3398423a54c1e	2020-08-04	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin 50V, Positive-QTOF	splash10-014r-0900000000-6acd9ccaecebc333612b	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin 40V, Positive-QTOF	splash10-000i-0900000000-2c710a00995495b7f28d	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin 30V, Positive-QTOF	splash10-000i-0900000000-aeb33847108dca4a3e1f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin 10V, Positive-QTOF	splash10-0f79-0901000000-317e8414ec3cd132d7d6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin 20V, Positive-QTOF	splash10-000i-0900000000-f5727e43a4d8157c607c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Bioallethrin 30V, Positive-QTOF	splash10-000i-0900000000-f92fa7a2cc19a82f4e76	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 10V, Positive-QTOF	splash10-0udi-2956000000-ea6ab3754b3d6b73987b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 20V, Positive-QTOF	splash10-0udi-9410000000-f84a167828224c1c4c4d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 40V, Positive-QTOF	splash10-0zi0-9300000000-7aaddaff4b5285bab8da	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 10V, Negative-QTOF	splash10-0udi-0419000000-e90978f635724728e791	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 20V, Negative-QTOF	splash10-0udj-5923000000-02cc94654ba7f61c64f0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 40V, Negative-QTOF	splash10-00r2-3900000000-4ea3fa3c947c8af18c6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 10V, Positive-QTOF	splash10-0002-3891000000-eb1696e2adee8d74c943	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 20V, Positive-QTOF	splash10-0cei-8911000000-52077304a781c1864357	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 40V, Positive-QTOF	splash10-0ap3-9500000000-ecaa094f13d20305c522	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 10V, Negative-QTOF	splash10-014i-0901000000-09a7aa08a386d1ad542c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 20V, Negative-QTOF	splash10-00di-0900000000-a13a3b88213fa1a0638c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Bioallethrin 40V, Negative-QTOF	splash10-05fr-1930000000-adcb10f3f736d0680083	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

10958

KEGG Compound ID

C14337

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Allethrins

METLIN ID

Not Available

PubChem Compound

11442

PDB ID

Not Available

ChEBI ID

34572

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1350331

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 Bioallethrin (HMDB0243551)

MOL for HMDB0243551 (Bioallethrin)

3D MOL for HMDB0243551 (Bioallethrin)

3D SDF for HMDB0243551 (Bioallethrin)

3D-SDF for HMDB0243551 (Bioallethrin)

PDB for HMDB0243551 (Bioallethrin)

3D PDB for HMDB0243551 (Bioallethrin)

SMILES for HMDB0243551 (Bioallethrin)

INCHI for HMDB0243551 (Bioallethrin)

Structure for HMDB0243551 (Bioallethrin)

3D Structure for HMDB0243551 (Bioallethrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra