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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:41:33 UTC

Update Date

2021-09-26 23:06:26 UTC

HMDB ID

HMDB0253305

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Hymenoxon

Description

HSDB 3494 belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms. HSDB 3494 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Hymenoxon is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Hymenoxon 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

HMDB0253305
     RDKit          3D
Hymenoxon
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.8360   -1.7697   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.8003   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -0.0383    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.2313    1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    0.9724    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    1.1905    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.0776    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.6674   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    2.8863   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.5307    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.6566    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.5820    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -0.5570    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.7523    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -1.8569    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -3.1049    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.8153   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -1.1177   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.9530    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -0.2038   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -2.0718   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -2.2584   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.6336   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    3.0825   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.3218    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    1.5544   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.9824    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    2.8368   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    3.7743   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    0.6574    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    0.8763   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.4903    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.5626   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.8668    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -1.7999    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.3324   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.3020   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3507   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.0385   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -2.0190    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.5034    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.3032   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20  2  1  0
 20  6  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
M  END


  Mrv1533004171502422D          

 20 22  0  0  0  0            999 V2000
    3.0550    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    0.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    0.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367    0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5591    0.3292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8749   -0.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6771   -0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2476   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5441   -0.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7969   -0.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0576   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714   -1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -1.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212   -1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610   -0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4864   -0.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974    0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8830    0.2852    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253305

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC12

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3

> <INCHI_KEY>
PYINVOHSOZSEPB-UHFFFAOYSA-N

> <FORMULA>
C15H22O5

> <MOLECULAR_WEIGHT>
282.336

> <EXACT_MASS>
282.146723808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
29.66699209684458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.0³,⁷]tetradecan-5-one

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.6564514853333328

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.606169835795757

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77723897353768

> <JCHEM_PKA_STRONGEST_BASIC>
-3.936407149184972

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
70.58559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hymenovin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0253305
     RDKit          3D
Hymenoxon
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.8360   -1.7697   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.8003   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -0.0383    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.2313    1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    0.9724    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    1.1905    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.0776    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.6674   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    2.8863   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.5307    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.6566    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.5820    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -0.5570    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.7523    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -1.8569    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -3.1049    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.8153   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -1.1177   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.9530    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -0.2038   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -2.0718   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -2.2584   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.6336   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    3.0825   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.3218    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    1.5544   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.9824    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    2.8368   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    3.7743   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    0.6574    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    0.8763   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.4903    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.5626   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.8668    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -1.7999    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.3324   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.3020   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3507   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.0385   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -2.0190    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.5034    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.3032   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20  2  1  0
 20  6  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  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       5.703   3.120   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.355   1.726   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.895   1.708   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.842   0.494   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.377   0.615   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.966  -0.808   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.464  -1.168   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.795  -1.808   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.916  -3.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.482  -1.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.087  -1.656   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.708  -0.973   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.920  -2.498   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.567  -2.008   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.893  -3.513   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.101  -1.537   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.775  -0.032   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.308   0.438   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.915   1.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.382   0.532   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14   20                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    2   12                                                  
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

COMPND    HMDB0253305
HETATM    1  C1  UNL     1       3.836  -1.770  -0.713  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.202  -0.800  -0.102  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.657  -0.038   1.070  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.691  -0.231   1.762  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.734   0.972   1.311  1.00  0.00           O  
HETATM    6  C4  UNL     1       2.083   1.190   0.047  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.946   2.078   0.160  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.356   1.667  -0.443  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.273   2.886  -0.228  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.035   0.531   0.255  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.520   0.657   0.048  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.276  -0.582   0.464  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.633  -0.557   1.814  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.643  -1.752   0.112  1.00  0.00           O  
HETATM   15  C11 UNL     1      -1.364  -1.857   0.599  1.00  0.00           C  
HETATM   16  O5  UNL     1      -0.859  -3.105   0.196  1.00  0.00           O  
HETATM   17  C12 UNL     1      -0.509  -0.815  -0.131  1.00  0.00           C  
HETATM   18  C13 UNL     1      -0.597  -1.118  -1.586  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.882  -0.953   0.438  1.00  0.00           C  
HETATM   20  C15 UNL     1       1.869  -0.204  -0.412  1.00  0.00           C  
HETATM   21  H1  UNL     1       4.804  -2.072  -0.344  1.00  0.00           H  
HETATM   22  H2  UNL     1       3.415  -2.258  -1.559  1.00  0.00           H  
HETATM   23  H3  UNL     1       2.896   1.634  -0.601  1.00  0.00           H  
HETATM   24  H4  UNL     1       1.194   3.083  -0.290  1.00  0.00           H  
HETATM   25  H5  UNL     1       0.742   2.322   1.245  1.00  0.00           H  
HETATM   26  H6  UNL     1      -0.268   1.554  -1.529  1.00  0.00           H  
HETATM   27  H7  UNL     1      -1.492   2.982   0.868  1.00  0.00           H  
HETATM   28  H8  UNL     1      -2.164   2.837  -0.848  1.00  0.00           H  
HETATM   29  H9  UNL     1      -0.679   3.774  -0.520  1.00  0.00           H  
HETATM   30  H10 UNL     1      -0.852   0.657   1.348  1.00  0.00           H  
HETATM   31  H11 UNL     1      -2.771   0.876  -1.009  1.00  0.00           H  
HETATM   32  H12 UNL     1      -2.883   1.490   0.691  1.00  0.00           H  
HETATM   33  H13 UNL     1      -4.251  -0.563  -0.099  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.928  -0.867   2.411  1.00  0.00           H  
HETATM   35  H15 UNL     1      -1.263  -1.800   1.679  1.00  0.00           H  
HETATM   36  H16 UNL     1      -1.172  -3.332  -0.717  1.00  0.00           H  
HETATM   37  H17 UNL     1      -1.664  -1.302  -1.845  1.00  0.00           H  
HETATM   38  H18 UNL     1      -0.222  -0.351  -2.257  1.00  0.00           H  
HETATM   39  H19 UNL     1       0.018  -2.038  -1.774  1.00  0.00           H  
HETATM   40  H20 UNL     1       1.145  -2.019   0.542  1.00  0.00           H  
HETATM   41  H21 UNL     1       0.886  -0.503   1.445  1.00  0.00           H  
HETATM   42  H22 UNL     1       1.671  -0.303  -1.496  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   20
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   20   23
CONECT    7    8   24   25
CONECT    8    9   10   26
CONECT    9   27   28   29
CONECT   10   11   17   30
CONECT   11   12   31   32
CONECT   12   13   14   33
CONECT   13   34
CONECT   14   15
CONECT   15   16   17   35
CONECT   16   36
CONECT   17   18   19
CONECT   18   37   38   39
CONECT   19   20   40   41
CONECT   20   42
END

HMDB0253305
     RDKit          3D
Hymenoxon
 42 44  0  0  0  0  0  0  0  0999 V2000
    3.8360   -1.7697   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.8003   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -0.0383    1.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6906   -0.2313    1.7620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342    0.9724    1.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    1.1905    0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9464    2.0776    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.6674   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2726    2.8863   -0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    0.5307    0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200    0.6566    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.5820    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -0.5570    1.8143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6434   -1.7523    0.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -1.8569    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8587   -3.1049    0.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090   -0.8153   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973   -1.1177   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -0.9530    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8685   -0.2038   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040   -2.0718   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148   -2.2584   -1.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    1.6336   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    3.0825   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    2.3218    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    1.5544   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919    2.9824    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    2.8368   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6789    3.7743   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    0.6574    1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    0.8763   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8828    1.4903    0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2505   -0.5626   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284   -0.8668    2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -1.7999    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724   -3.3324   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6635   -1.3020   -1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.3507   -2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184   -2.0385   -1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1449   -2.0190    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8863   -0.5034    1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -0.3032   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20  2  1  0
 20  6  1  0
 17 10  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
  7 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 13 34  1  0
 15 35  1  0
 16 36  1  0
 18 37  1  0
 18 38  1  0
 18 39  1  0
 19 40  1  0
 19 41  1  0
 20 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₂O₅

Average Molecular Weight

282.336

Monoisotopic Molecular Weight

282.146723808

IUPAC Name

12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.0³,⁷]tetradecan-5-one

Traditional Name

hymenovin

CAS Registry Number

Not Available

SMILES

CC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC12

InChI Identifier

InChI=1S/C15H22O5/c1-7-4-11-9(8(2)13(17)19-11)6-15(3)10(7)5-12(16)20-14(15)18/h7,9-12,14,16,18H,2,4-6H2,1,3H3

InChI Key

PYINVOHSOZSEPB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oxanes. Oxanes are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxanes

Sub Class

Not Available

Direct Parent

Oxanes

Alternative Parents

Substituents

Gamma butyrolactone
Oxane
Tetrahydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Lactone
Hemiacetal
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic oxide
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

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	0.77	ALOGPS
logP	1.66	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	70.59 m³·mol⁻¹	ChemAxon
Polarizability	29.67 Å³	ChemAxon
Number of Rings	3	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-2H]-	195.421	30932474
DeepCCS	[M+Na]+	170.987	30932474
AllCCS	[M+H]+	166.5	32859911
AllCCS	[M+H-H2O]+	163.0	32859911
AllCCS	[M+NH4]+	169.7	32859911
AllCCS	[M+Na]+	170.6	32859911
AllCCS	[M-H]-	170.3	32859911
AllCCS	[M+Na-2H]-	170.3	32859911
AllCCS	[M+HCOO]-	170.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hymenoxon	CC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC12	3167.5	Standard polar	33892256
Hymenoxon	CC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC12	2046.0	Standard non polar	33892256
Hymenoxon	CC1CC2OC(=O)C(=C)C2CC2(C)C(O)OC(O)CC12	2463.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxon GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1490000000-b95ed8582e83d51c59ab	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxon GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxon GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxon GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxon GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxon GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxon GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hymenoxon GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-04	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 - Hymenoxon 10V, Positive-QTOF	splash10-001i-0090000000-96f2b9e8cdc29ed20539	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxon 20V, Positive-QTOF	splash10-00m0-0190000000-938578e8123d335ed003	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxon 40V, Positive-QTOF	splash10-05n3-1590000000-b7488ac419f0ac2c2a0a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxon 10V, Negative-QTOF	splash10-001i-0090000000-9958ef32e08e3fa3cb99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxon 20V, Negative-QTOF	splash10-001i-0090000000-18e8a741b74c38793252	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hymenoxon 40V, Negative-QTOF	splash10-0mmi-5190000000-f07314dcb0b3802281ab	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

107943

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 Hymenoxon (HMDB0253305)

MOL for HMDB0253305 (Hymenoxon)

3D MOL for HMDB0253305 (Hymenoxon)

3D SDF for HMDB0253305 (Hymenoxon)

3D-SDF for HMDB0253305 (Hymenoxon)

PDB for HMDB0253305 (Hymenoxon)

3D PDB for HMDB0253305 (Hymenoxon)

SMILES for HMDB0253305 (Hymenoxon)

INCHI for HMDB0253305 (Hymenoxon)

Structure for HMDB0253305 (Hymenoxon)

3D Structure for HMDB0253305 (Hymenoxon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra