Hmdb loader

Showing metabocard for Senkyunolide N (HMDB0302272)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:29:21 UTC
Update Date2021-09-23 16:29:21 UTC
HMDB IDHMDB0302272
Secondary Accession NumbersNone
Metabolite Identification
Common NameSenkyunolide N
DescriptionSenkyunolide j is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Senkyunolide j is soluble (in water) and a very weakly acidic compound (based on its pKa). Senkyunolide j can be found in wild celery, which makes senkyunolide j a potential biomarker for the consumption of this food product.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302272 (Senkyunolide N)


  Mrv0541 02241223362D          

 16 17  0  0  0  0            999 V2000
   -2.1842   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    2.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.0008    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0302272 (Senkyunolide N)

HMDB0302272
     RDKit          3D
Senkyunolide N
 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.2820    0.1414    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    0.6986   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -0.1108    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    0.3674   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -0.4917    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -0.4443    1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.8872    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -1.3638    3.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.6906    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.1730   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.5548   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.1728   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    0.3406    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.0087   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.9330    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -1.8708   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107    0.0623    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -0.8886   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442    0.7626   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    0.5062   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    1.7519   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -1.1798   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.0786    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.4386   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    0.1479   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.5508    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    1.3945   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.0642   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    1.3656   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    2.1833   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.9101    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    0.7214   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -1.3433    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -2.6156   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10  5  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
M  END
Download

3D SDF for HMDB0302272 (Senkyunolide N)


  Mrv0541 02241223362D          

 16 17  0  0  0  0            999 V2000
   -2.1842   -2.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671   -1.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071   -0.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886    0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.4014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    2.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.0008    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302272

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1OC(=O)C2=C1CCC(O)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3

> <INCHI_KEY>
AXRIHSJZHOTGAE-UHFFFAOYSA-N

> <FORMULA>
C12H18O4

> <MOLECULAR_WEIGHT>
226.2689

> <EXACT_MASS>
226.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.34020313313633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-butyl-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.1234588526666667

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.851799646326477

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24330294469761

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1881703861937263

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
58.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0302272 (Senkyunolide N)

HMDB0302272
     RDKit          3D
Senkyunolide N
 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.2820    0.1414    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9869    0.6986   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8658   -0.1108    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    0.3674   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4777   -0.4917    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -0.4443    1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.8872    2.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -1.3638    3.2197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.6906    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9074   -0.1730   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.5548   -1.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8795    1.1728   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7161    0.3406    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9541    0.0087   -0.4121 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.9330    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -1.8708   -0.4081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2107    0.0623    1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260   -0.8886   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1442    0.7626   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850    0.5062   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    1.7519   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704   -1.1798   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858    0.0786    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    1.4386   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888    0.1479   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660   -1.5508    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8816    1.3945   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6488   -0.0642   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4696    1.3656   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    2.1833   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0046    0.9101    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6145    0.7214   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -1.3433    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041   -2.6156   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 10  5  1  0
 15  9  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  5 26  1  0
 11 27  1  0
 11 28  1  0
 12 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
 16 34  1  0
M  END
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PDB for HMDB0302272 (Senkyunolide N)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.077  -4.155   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.232  -2.616   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.000  -1.692   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.153  -0.153   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.923   0.769   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.384   0.307   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.539   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.924   1.384   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.693   2.616   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.923   2.308   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.384   2.769   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.077   4.155   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.231  -1.076   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.769  -1.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.693   0.001   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.232   0.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7   13                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11    7   10   12                                                  
CONECT   12   11                                                            
CONECT   13    6   14                                                       
CONECT   14   13   15                                                       
CONECT   15    8   14   16                                                  
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0302272 (Senkyunolide N)

COMPND    HMDB0302272
HETATM    1  C1  UNL     1      -5.282   0.141   0.135  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.987   0.699  -0.422  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.866  -0.111   0.185  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.504   0.367  -0.311  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.478  -0.492   0.345  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.473  -0.444   1.737  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.802  -0.887   2.113  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.173  -1.364   3.220  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.661  -0.691   0.945  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.907  -0.173  -0.011  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.587   0.555  -1.136  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.880   1.173  -0.718  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.716   0.341   0.188  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.954   0.009  -0.412  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.092  -0.933   0.639  1.00  0.00           C  
HETATM   16  O4  UNL     1       3.231  -1.871  -0.408  1.00  0.00           O  
HETATM   17  H1  UNL     1      -5.211   0.062   1.241  1.00  0.00           H  
HETATM   18  H2  UNL     1      -5.426  -0.889  -0.241  1.00  0.00           H  
HETATM   19  H3  UNL     1      -6.144   0.763  -0.185  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.985   0.506  -1.527  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.882   1.752  -0.164  1.00  0.00           H  
HETATM   22  H6  UNL     1      -2.970  -1.180  -0.005  1.00  0.00           H  
HETATM   23  H7  UNL     1      -2.886   0.079   1.274  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.366   1.439  -0.174  1.00  0.00           H  
HETATM   25  H9  UNL     1      -1.489   0.148  -1.399  1.00  0.00           H  
HETATM   26  H10 UNL     1      -0.666  -1.551   0.003  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.882   1.395  -1.392  1.00  0.00           H  
HETATM   28  H12 UNL     1       1.649  -0.064  -2.048  1.00  0.00           H  
HETATM   29  H13 UNL     1       3.470   1.366  -1.656  1.00  0.00           H  
HETATM   30  H14 UNL     1       2.748   2.183  -0.259  1.00  0.00           H  
HETATM   31  H15 UNL     1       4.005   0.910   1.115  1.00  0.00           H  
HETATM   32  H16 UNL     1       5.615   0.721  -0.275  1.00  0.00           H  
HETATM   33  H17 UNL     1       3.640  -1.343   1.490  1.00  0.00           H  
HETATM   34  H18 UNL     1       2.604  -2.616  -0.261  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   10   26
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   12   27   28
CONECT   12   13   29   30
CONECT   13   14   15   31
CONECT   14   32
CONECT   15   16   33
CONECT   16   34
END
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SMILES for HMDB0302272 (Senkyunolide N)

CCCCC1OC(=O)C2=C1CCC(O)C2O
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INCHI for HMDB0302272 (Senkyunolide N)

InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC12H18O4
Average Molecular Weight226.2689
Monoisotopic Molecular Weight226.120509064
IUPAC Name3-butyl-6,7-dihydroxy-1,3,4,5,6,7-hexahydro-2-benzofuran-1-one
Traditional Name3-butyl-6,7-dihydroxy-4,5,6,7-tetrahydro-3H-2-benzofuran-1-one
CAS Registry NumberNot Available
SMILES
CCCCC1OC(=O)C2=C1CCC(O)C2O
InChI Identifier
InChI=1S/C12H18O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h8-9,11,13-14H,2-6H2,1H3
InChI KeyAXRIHSJZHOTGAE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIsobenzofurans
Sub ClassNot Available
Direct ParentIsobenzofurans
Alternative Parents
Substituents
  • Isobenzofuran
  • 2-furanone
  • Dihydrofuran
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • 1,2-diol
  • Carboxylic acid ester
  • Secondary alcohol
  • Lactone
  • Carboxylic acid derivative
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Alcohol
  • Organooxygen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.94ALOGPS
logP1.12ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)13.24ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.31 m³·mol⁻¹ChemAxon
Polarizability24.34 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+154.81332859911
AllCCS[M+H-H2O]+150.96932859911
AllCCS[M+Na]+159.41432859911
AllCCS[M+NH4]+158.38632859911
AllCCS[M-H]-155.9432859911
AllCCS[M+Na-2H]-156.13532859911
AllCCS[M+HCOO]-156.45832859911
DeepCCS[M+H]+156.43530932474
DeepCCS[M-H]-153.77330932474
DeepCCS[M-2H]-189.19230932474
DeepCCS[M+Na]+165.030932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 10V, Positive-QTOFsplash10-004i-0190000000-9a0145db02140ba1825b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 20V, Positive-QTOFsplash10-05r3-6960000000-207826ed835b279582ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 40V, Positive-QTOFsplash10-0k96-9200000000-5270061544cb00a6fc7b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 10V, Negative-QTOFsplash10-004i-0290000000-509ebf1b13e616d141932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 20V, Negative-QTOFsplash10-0059-1970000000-c510caa360694d3919502016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 40V, Negative-QTOFsplash10-08fr-2900000000-f6d1ff1a29e3c0518e0f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 10V, Positive-QTOFsplash10-004i-0090000000-07669757df68a412d0a72021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 20V, Positive-QTOFsplash10-004i-3690000000-56b8a0448940fb0b53892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 40V, Positive-QTOFsplash10-066u-9400000000-ff06df7a9b92dd77d8982021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 10V, Negative-QTOFsplash10-004i-0090000000-ad51710abc526fd8455a2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 20V, Negative-QTOFsplash10-004i-0090000000-fc2735903e1f2b3a9f892021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Senkyunolide N 40V, Negative-QTOFsplash10-0udj-1900000000-5ed96d105d4f792e447f2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003990
KNApSAcK IDNot Available
Chemspider ID23551089
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24121290
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available