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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:42:55 UTC

Update Date

2021-09-26 22:55:56 UTC

HMDB ID

HMDB0246697

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol

Description

1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(1,3-benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol 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

HMDB0246697
     RDKit          3D
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.5160    0.0174   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    0.0293   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.4363   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    1.4332    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.9201    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -1.0150    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -0.5965    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -0.8900    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -0.5810    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.9187    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.6399    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.0180    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.3270   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.0396   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.9330   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    1.2322   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.3842    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    0.1362   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.9041   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.8853   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -0.2621   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.5260   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.1153    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.5223    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    1.9615   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    2.0492   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.9363   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -0.1938    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.1079   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.3890    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -1.4083    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.9067    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.3318   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    2.2664   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    0.9858   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 14  9  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
M  END


  Mrv1652309112101432D          

 17 18  0  0  0  0            999 V2000
    5.6424    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5154    1.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135   -0.1271    0.0000 O   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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246697

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)C(O)C=CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3

> <INCHI_KEY>
IBLNKMRFIPWSOY-UHFFFAOYSA-N

> <FORMULA>
C14H18O3

> <MOLECULAR_WEIGHT>
234.295

> <EXACT_MASS>
234.12559444

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.208164327985973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
3.121116285666667

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.337274467493085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.088676147918525

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
66.77190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246697
     RDKit          3D
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.5160    0.0174   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    0.0293   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.4363   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    1.4332    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.9201    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -1.0150    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -0.5965    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -0.8900    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -0.5810    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.9187    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.6399    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.0180    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.3270   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.0396   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.9330   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    1.2322   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.3842    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    0.1362   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.9041   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.8853   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -0.2621   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.5260   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.1153    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.5223    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    1.9615   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    2.0492   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.9363   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -0.1938    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.1079   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.3890    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -1.4083    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.9067    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.3318   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    2.2664   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    0.9858   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 14  9  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      10.533   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.429   3.407   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.969   0.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.268   4.089   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.268   1.597   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       7.865  -0.237   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10                                                       
CONECT   17    5                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0258503
HETATM    1  C1  UNL     1      -3.130   1.983   0.346  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.834   0.632  -0.264  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.003   0.754  -1.762  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.781  -0.395   0.255  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.366   0.275   0.064  1.00  0.00           C  
HETATM    6  O1  UNL     1      -1.332   0.261   1.479  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.983  -0.986  -0.512  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.163  -1.542  -0.618  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.502  -1.204  -0.244  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.545  -2.104  -0.548  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.848  -1.843  -0.216  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.174  -0.672   0.434  1.00  0.00           C  
HETATM   13  C12 UNL     1       3.175   0.226   0.743  1.00  0.00           C  
HETATM   14  C13 UNL     1       1.832  -0.045   0.401  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.790   1.293   1.385  1.00  0.00           O  
HETATM   16  C14 UNL     1       5.185   1.239   1.107  1.00  0.00           C  
HETATM   17  O3  UNL     1       5.383  -0.146   0.887  1.00  0.00           O  
HETATM   18  H1  UNL     1      -3.818   2.567  -0.302  1.00  0.00           H  
HETATM   19  H2  UNL     1      -3.563   1.884   1.376  1.00  0.00           H  
HETATM   20  H3  UNL     1      -2.153   2.532   0.447  1.00  0.00           H  
HETATM   21  H4  UNL     1      -2.158   0.175  -2.221  1.00  0.00           H  
HETATM   22  H5  UNL     1      -2.867   1.800  -2.054  1.00  0.00           H  
HETATM   23  H6  UNL     1      -3.980   0.321  -2.057  1.00  0.00           H  
HETATM   24  H7  UNL     1      -3.413  -0.943   1.142  1.00  0.00           H  
HETATM   25  H8  UNL     1      -4.092  -1.076  -0.570  1.00  0.00           H  
HETATM   26  H9  UNL     1      -4.712   0.122   0.580  1.00  0.00           H  
HETATM   27  H10 UNL     1      -0.821   1.175  -0.265  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.145  -0.667   1.759  1.00  0.00           H  
HETATM   29  H12 UNL     1      -1.836  -1.589  -0.944  1.00  0.00           H  
HETATM   30  H13 UNL     1       0.095  -2.561  -1.141  1.00  0.00           H  
HETATM   31  H14 UNL     1       2.330  -3.031  -1.056  1.00  0.00           H  
HETATM   32  H15 UNL     1       4.663  -2.513  -0.436  1.00  0.00           H  
HETATM   33  H16 UNL     1       1.120   0.707   0.681  1.00  0.00           H  
HETATM   34  H17 UNL     1       5.772   1.619   1.963  1.00  0.00           H  
HETATM   35  H18 UNL     1       5.409   1.749   0.161  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4    5
CONECT    3   21   22   23
CONECT    4   24   25   26
CONECT    5    6    7   27
CONECT    6   28
CONECT    7    8    8   29
CONECT    8    9   30
CONECT    9   10   10   14
CONECT   10   11   31
CONECT   11   12   12   32
CONECT   12   13   17
CONECT   13   14   14   15
CONECT   14   33
CONECT   15   16
CONECT   16   17   34   35
END

HMDB0246697
     RDKit          3D
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol
 35 36  0  0  0  0  0  0  0  0999 V2000
   -2.5160    0.0174   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    0.0293   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.4363   -0.4076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9639    1.4332    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.9201    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4562   -1.0150    1.6879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -0.5965    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393   -0.8900    1.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -0.5810    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605   -0.9187    1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -0.6399    1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3795   -0.0180    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    0.3270   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.0396   -0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.9330   -1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5198    1.2322   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6446    0.3842    0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3618    0.1362   -2.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9537   -0.9041   -2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319    0.8853   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619   -0.2621   -1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -1.5260   -0.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0366    0.1153    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7129    1.5223    1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    1.9615   -0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    2.0492   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.9363   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3315   -0.1938    2.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474   -0.1079   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.3890    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -1.4083    2.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.9067    2.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    0.3318   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    2.2664   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2823    0.9858   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 14  9  1  0
 17 12  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  6 28  1  0
  7 29  1  0
  8 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 16 34  1  0
 16 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₈O₃

Average Molecular Weight

234.295

Monoisotopic Molecular Weight

234.12559444

IUPAC Name

1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

Traditional Name

1-(2H-1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-ol

CAS Registry Number

Not Available

SMILES

CC(C)(C)C(O)C=CC1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C14H18O3/c1-14(2,3)13(15)7-5-10-4-6-11-12(8-10)17-9-16-11/h4-8,13,15H,9H2,1-3H3

InChI Key

IBLNKMRFIPWSOY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Styrene
Benzenoid
Secondary alcohol
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.01	ALOGPS
logP	3.12	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	66.77 m³·mol⁻¹	ChemAxon
Polarizability	26.21 Å³	ChemAxon
Number of Rings	2	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]+	157.373	30932474
DeepCCS	[M-H]-	155.015	30932474
DeepCCS	[M-2H]-	187.901	30932474
DeepCCS	[M+Na]+	163.466	30932474
AllCCS	[M+H]+	152.6	32859911
AllCCS	[M+H-H2O]+	148.7	32859911
AllCCS	[M+NH4]+	156.2	32859911
AllCCS	[M+Na]+	157.3	32859911
AllCCS	[M-H]-	158.4	32859911
AllCCS	[M+Na-2H]-	158.4	32859911
AllCCS	[M+HCOO]-	158.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.8626 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.02 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol,1TMS,isomer #1	CC(C)(C)C(C=CC1=CC=C2OCOC2=C1)O[Si](C)(C)C	1965.5	Semi standard non polar	33892256
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol,1TMS,isomer #1	CC(C)(C)C(C=CC1=CC=C2OCOC2=C1)O[Si](C)(C)C	1839.1	Standard non polar	33892256
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol,1TMS,isomer #1	CC(C)(C)C(C=CC1=CC=C2OCOC2=C1)O[Si](C)(C)C	2415.5	Standard polar	33892256
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol,1TBDMS,isomer #1	CC(C)(C)C(C=CC1=CC=C2OCOC2=C1)O[Si](C)(C)C(C)(C)C	2215.2	Semi standard non polar	33892256
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol,1TBDMS,isomer #1	CC(C)(C)C(C=CC1=CC=C2OCOC2=C1)O[Si](C)(C)C(C)(C)C	2074.6	Standard non polar	33892256
1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol,1TBDMS,isomer #1	CC(C)(C)C(C=CC1=CC=C2OCOC2=C1)O[Si](C)(C)C(C)(C)C	2547.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6s-7910000000-e65188cbf109df4cfcdf	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol 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 - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol 10V, Positive-QTOF	splash10-014i-0090000000-3791dd74d12b1f7529d3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol 20V, Positive-QTOF	splash10-02ti-0980000000-ad14a48b4a13352b14d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol 40V, Positive-QTOF	splash10-0r6s-4930000000-0e3e3bd167148d5b7a60	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol 10V, Negative-QTOF	splash10-0159-0090000000-0be5270a9b0e585fbb5b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol 20V, Negative-QTOF	splash10-00ls-0590000000-ab567d2888e68558ace1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol 40V, Negative-QTOF	splash10-015a-4910000000-14599174da426c8a0395	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

36136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

39524

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 1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol (HMDB0246697)

MOL for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

3D MOL for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

3D SDF for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

3D-SDF for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

PDB for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

3D PDB for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

SMILES for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

INCHI for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

Structure for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

3D Structure for HMDB0246697 (1-(1,3-Benzodioxol-5-yl)-4,4-dimethyl-1-penten-3-ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra