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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:55:41 UTC

Update Date

2022-03-07 02:53:59 UTC

HMDB ID

HMDB0034132

Secondary Accession Numbers

HMDB34132

Metabolite Identification

Common Name

Rutacultin

Description

Rutacultin belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). Rutacultin has been detected, but not quantified in, herbs and spices. This could make rutacultin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Rutacultin.

Structure

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

HMDB0034132
     RDKit          3D
Rutacultin
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.5352    1.9718   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    0.9313   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.1510    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -1.3278   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.3529    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.4193    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.5783   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.3003    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.2892   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -1.0274    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -2.0291   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -3.3532   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.2695    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    0.5192    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    1.7920    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    1.2477    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.9926    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    1.9314    0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.6826    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    2.5832    0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    2.3064    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.5290   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.6574   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -1.5886   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -1.9773    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -1.5653   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.5920    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.1295    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.5877    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -1.5938   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -2.2806   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -4.0294   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -3.4506   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -3.6426    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    1.7991    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    2.5707    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    1.9302    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    2.2628    0.7674 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19  6  1  0
 17  8  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
M  END


  Mrv0541 05061307362D          

 20 21  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  7  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  2  0  0  0  0
 18  4  1  0  0  0  0
 18 13  1  0  0  0  0
 19  5  1  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034132

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1OC)C=C(C(=O)O2)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3

> <INCHI_KEY>
IPLJDPYEDULBAK-UHFFFAOYSA-N

> <FORMULA>
C16H18O4

> <MOLECULAR_WEIGHT>
274.3117

> <EXACT_MASS>
274.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.45354145945143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.0357831333333327

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.593185306324111

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
77.10190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034132
     RDKit          3D
Rutacultin
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.5352    1.9718   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    0.9313   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.1510    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -1.3278   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.3529    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.4193    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.5783   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.3003    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.2892   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -1.0274    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -2.0291   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -3.3532   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.2695    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    0.5192    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    1.7920    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    1.2477    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.9926    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    1.9314    0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.6826    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    2.5832    0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    2.3064    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.5290   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.6574   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -1.5886   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -1.9773    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -1.5653   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.5920    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.1295    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.5877    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -1.5938   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -2.2806   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -4.0294   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -3.4506   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -3.6426    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    1.7991    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    2.5707    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    1.9302    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    2.2628    0.7674 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19  6  1  0
 17  8  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    1   16                                                       
CONECT    7   10   11                                                       
CONECT    8   10   13                                                       
CONECT    9   12   14                                                       
CONECT   10    7    8   12                                                  
CONECT   11    7   15   16                                                  
CONECT   12    9   10   20                                                  
CONECT   13    8   14   18                                                  
CONECT   14    9   13   19                                                  
CONECT   15   11   17   20                                                  
CONECT   16    2    3    6   11                                             
CONECT   17   15                                                            
CONECT   18    4   13                                                       
CONECT   19    5   14                                                       
CONECT   20   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

COMPND    HMDB0034132
HETATM    1  C1  UNL     1       4.535   1.972  -0.792  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.735   0.931  -1.031  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.083   0.151   0.031  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.271  -1.328  -0.307  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.723   0.353   1.388  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.646   0.419   0.160  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.707  -0.578  -0.003  1.00  0.00           C  
HETATM    8  C8  UNL     1      -0.638  -0.300   0.124  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.612  -1.289  -0.035  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.960  -1.027   0.088  1.00  0.00           C  
HETATM   11  O1  UNL     1      -3.918  -2.029  -0.074  1.00  0.00           O  
HETATM   12  C11 UNL     1      -3.603  -3.353  -0.370  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.327   0.269   0.381  1.00  0.00           C  
HETATM   14  O2  UNL     1      -4.690   0.519   0.503  1.00  0.00           O  
HETATM   15  C13 UNL     1      -5.224   1.792   0.798  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.374   1.248   0.539  1.00  0.00           C  
HETATM   17  C15 UNL     1      -1.020   0.993   0.416  1.00  0.00           C  
HETATM   18  O3  UNL     1      -0.115   1.931   0.568  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.179   1.683   0.450  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.045   2.583   0.596  1.00  0.00           O  
HETATM   21  H1  UNL     1       4.754   2.306   0.215  1.00  0.00           H  
HETATM   22  H2  UNL     1       5.002   2.529  -1.595  1.00  0.00           H  
HETATM   23  H3  UNL     1       3.564   0.657  -2.066  1.00  0.00           H  
HETATM   24  H4  UNL     1       2.787  -1.589  -1.257  1.00  0.00           H  
HETATM   25  H5  UNL     1       2.917  -1.977   0.535  1.00  0.00           H  
HETATM   26  H6  UNL     1       4.363  -1.565  -0.409  1.00  0.00           H  
HETATM   27  H7  UNL     1       4.806   0.592   1.318  1.00  0.00           H  
HETATM   28  H8  UNL     1       3.225   1.129   1.993  1.00  0.00           H  
HETATM   29  H9  UNL     1       3.658  -0.588   2.003  1.00  0.00           H  
HETATM   30  H10 UNL     1       0.998  -1.594  -0.232  1.00  0.00           H  
HETATM   31  H11 UNL     1      -1.277  -2.281  -0.262  1.00  0.00           H  
HETATM   32  H12 UNL     1      -4.443  -4.029  -0.109  1.00  0.00           H  
HETATM   33  H13 UNL     1      -3.295  -3.451  -1.428  1.00  0.00           H  
HETATM   34  H14 UNL     1      -2.708  -3.643   0.244  1.00  0.00           H  
HETATM   35  H15 UNL     1      -6.279   1.799   0.428  1.00  0.00           H  
HETATM   36  H16 UNL     1      -4.636   2.571   0.256  1.00  0.00           H  
HETATM   37  H17 UNL     1      -5.218   1.930   1.885  1.00  0.00           H  
HETATM   38  H18 UNL     1      -2.662   2.263   0.767  1.00  0.00           H  
CONECT    1    2    2   21   22
CONECT    2    3   23
CONECT    3    4    5    6
CONECT    4   24   25   26
CONECT    5   27   28   29
CONECT    6    7    7   19
CONECT    7    8   30
CONECT    8    9    9   17
CONECT    9   10   31
CONECT   10   11   13   13
CONECT   11   12
CONECT   12   32   33   34
CONECT   13   14   16
CONECT   14   15
CONECT   15   35   36   37
CONECT   16   17   17   38
CONECT   17   18
CONECT   18   19
CONECT   19   20   20
END

HMDB0034132
     RDKit          3D
Rutacultin
 38 39  0  0  0  0  0  0  0  0999 V2000
    4.5352    1.9718   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7348    0.9313   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.1510    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -1.3278   -0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    0.3529    1.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.4193    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -0.5783   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385   -0.3003    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116   -1.2892   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -1.0274    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -2.0291   -0.0743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6033   -3.3532   -0.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.2695    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897    0.5192    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2239    1.7920    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744    1.2477    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.9926    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1154    1.9314    0.5682 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793    1.6826    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0453    2.5832    0.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    2.3064    0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.5290   -1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    0.6574   -2.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7870   -1.5886   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168   -1.9773    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -1.5653   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055    0.5920    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2246    1.1295    1.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -0.5877    2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9980   -1.5938   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2773   -2.2806   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431   -4.0294   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2953   -3.4506   -1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -3.6426    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2789    1.7991    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355    2.5707    0.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    1.9302    1.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    2.2628    0.7674 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
  3  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19  6  1  0
 17  8  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  4 24  1  0
  4 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  5 29  1  0
  7 30  1  0
  9 31  1  0
 12 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(1,1-Dimethyl-2-propenyl)-6,7-dimethoxy-2H-1-benzopyran-2-one, 9ci	HMDB
3-(1,1-Dimethylallyl)-6,7-dimethoxycoumarin	HMDB

Chemical Formula

C₁₆H₁₈O₄

Average Molecular Weight

274.3117

Monoisotopic Molecular Weight

274.120509064

IUPAC Name

6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one

Traditional Name

6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one

CAS Registry Number

31526-60-0

SMILES

COC1=CC2=C(C=C1OC)C=C(C(=O)O2)C(C)(C)C=C

InChI Identifier

InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3

InChI Key

IPLJDPYEDULBAK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Coumarins and derivatives

Sub Class

Not Available

Direct Parent

Coumarins and derivatives

Alternative Parents

Substituents

Coumarin
Benzopyran
1-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034132)

Cellular substructure

Membrane (HMDB: HMDB0034132)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034132)

Source

Exogenous

Food

Food (HMDB: HMDB0034132)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Plant

Plant (HMDB: HMDB0034132)

Not Available

Nutrient (HMDB: HMDB0034132)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	103 - 104 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	20.65 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.018 g/L	ALOGPS
logP	3.75	ALOGPS
logP	3.04	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	44.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	77.1 m³·mol⁻¹	ChemAxon
Polarizability	29.45 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
DarkChem	[M+H]+	164.935	31661259
DarkChem	[M-H]-	165.686	31661259
DeepCCS	[M+H]+	167.773	30932474
DeepCCS	[M-H]-	165.415	30932474
DeepCCS	[M-2H]-	198.3	30932474
DeepCCS	[M+Na]+	173.866	30932474
AllCCS	[M+H]+	161.9	32859911
AllCCS	[M+H-H2O]+	158.2	32859911
AllCCS	[M+NH4]+	165.3	32859911
AllCCS	[M+Na]+	166.3	32859911
AllCCS	[M-H]-	168.4	32859911
AllCCS	[M+Na-2H]-	168.2	32859911
AllCCS	[M+HCOO]-	168.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Rutacultin	COC1=CC2=C(C=C1OC)C=C(C(=O)O2)C(C)(C)C=C	2973.3	Standard polar	33892256
Rutacultin	COC1=CC2=C(C=C1OC)C=C(C(=O)O2)C(C)(C)C=C	2279.1	Standard non polar	33892256
Rutacultin	COC1=CC2=C(C=C1OC)C=C(C(=O)O2)C(C)(C)C=C	2293.6	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 - Rutacultin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a7i-1190000000-8b6855ebbc8ddf776385	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutacultin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Rutacultin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Rutacultin , positive-QTOF	splash10-015d-0970000000-633f639c1d45339dc7a5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 10V, Positive-QTOF	splash10-004i-0090000000-96144c2aa21d5f77cdbd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 20V, Positive-QTOF	splash10-016r-7090000000-6d1e6be939aed3159958	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 40V, Positive-QTOF	splash10-014i-9260000000-a63b55084c383fd91784	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 10V, Negative-QTOF	splash10-00di-0090000000-732b648a1e59487b0813	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 20V, Negative-QTOF	splash10-05fr-0190000000-50b6abdd57eac7a59d77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 40V, Negative-QTOF	splash10-0999-2980000000-c35055bf6fd1dc0f2f91	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 10V, Negative-QTOF	splash10-00di-0090000000-b03c805fc5d67115d290	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 20V, Negative-QTOF	splash10-00di-0090000000-653cc72588533f635e7f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 40V, Negative-QTOF	splash10-002b-1980000000-953a8e78f3eb9b379cd5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 10V, Positive-QTOF	splash10-004i-0090000000-c9535e4c3dedc49d687b	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 20V, Positive-QTOF	splash10-002b-0090000000-eed9d8c7f4b513502f77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Rutacultin 40V, Positive-QTOF	splash10-014i-2790000000-3e121a99f00bf4e53f88	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB012406

KNApSAcK ID

C00053758

Chemspider ID

158342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

182049

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1840711

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Rutacultin (HMDB0034132)

MOL for HMDB0034132 (Rutacultin)

3D MOL for HMDB0034132 (Rutacultin)

3D SDF for HMDB0034132 (Rutacultin)

3D-SDF for HMDB0034132 (Rutacultin)

PDB for HMDB0034132 (Rutacultin)

3D PDB for HMDB0034132 (Rutacultin)

SMILES for HMDB0034132 (Rutacultin)

INCHI for HMDB0034132 (Rutacultin)

Structure for HMDB0034132 (Rutacultin)

3D Structure for HMDB0034132 (Rutacultin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra