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Showing metabocard for Dihydrosuberenol (HMDB0030691)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:38:27 UTC
Update Date2022-03-07 02:52:39 UTC
HMDB IDHMDB0030691
Secondary Accession Numbers
  • HMDB30691
Metabolite Identification
Common NameDihydrosuberenol
DescriptionDihydrosuberenol 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). Based on a literature review very few articles have been published on Dihydrosuberenol.
Structure
Data?1563862023
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030691 (Dihydrosuberenol)


  Mrv0541 05061305262D          

 19 20  0  0  0  0            999 V2000
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    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
    1.4289    0.0000    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
    4.2868    0.0000    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
    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
    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
    2.1434   -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
    5.7158    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
    6.1283   -0.7145    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
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0030691 (Dihydrosuberenol)

HMDB0030691
     RDKit          3D
Dihydrosuberenol
 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.1709    3.3455   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    2.1951   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.9978    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    0.9575   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.2234    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.2848   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -1.4153    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771   -1.4283   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -2.5981    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -2.5473    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.3664    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.3609    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -0.1689    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.1046    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.0612   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.0008   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.2120    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    1.2256    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.0932   -1.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    3.5711    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    4.1914   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    3.1533   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    1.8553   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -3.5309    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -3.4364    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -2.2437    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.9280    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.8429    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -0.9255   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.8494   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -1.0171    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -2.0650   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -1.4832   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    1.1487    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    2.1607   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.2777    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.7229   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13  3  1  0
 11  5  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
M  END
Download

3D SDF for HMDB0030691 (Dihydrosuberenol)


  Mrv0541 05061305262D          

 19 20  0  0  0  0            999 V2000
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033    0.7145    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
    1.4289    0.0000    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
    4.2868    0.0000    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
    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
    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
    2.1434   -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
    5.7158    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
    6.1283   -0.7145    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
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030691

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-5,8-9,17H,6-7H2,1-3H3

> <INCHI_KEY>
YCIWLTLAWPAWSP-UHFFFAOYSA-N

> <FORMULA>
C15H18O4

> <MOLECULAR_WEIGHT>
262.301

> <EXACT_MASS>
262.120509064

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.31751728569994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.2887201453333326

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.384991023318364

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6304049264005487

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
73.2407

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-hydroxy-3-methylbutyl)-7-methoxychromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0030691 (Dihydrosuberenol)

HMDB0030691
     RDKit          3D
Dihydrosuberenol
 37 38  0  0  0  0  0  0  0  0999 V2000
   -1.1709    3.3455   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4220    2.1951   -0.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695    0.9978    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    0.9575   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1370   -0.2234    0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4513   -0.2848   -0.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1171   -1.4153    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3771   -1.4283   -0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4936   -2.5981    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189   -2.5473    0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.3664    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -1.3609    0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3987   -0.1689    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680   -0.1046    0.6127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -0.0612   -0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2776   -0.0008   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341   -1.2120    0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155    1.2256    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8839   -0.0932   -1.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539    3.5711    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4913    4.1914   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7262    3.1533   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890    1.8553   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0291   -3.5309    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5567   -3.4364    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -2.2437    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.9280    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    0.8429    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -0.9255   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.8494   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -1.0171    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1727   -2.0650   -0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -1.4832   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    1.1487    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5621    2.1607   -0.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    1.2777    1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.7229   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 13  3  1  0
 11  5  2  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  4 23  1  0
  9 24  1  0
 10 25  1  0
 12 26  1  0
 14 27  1  0
 14 28  1  0
 15 29  1  0
 15 30  1  0
 17 31  1  0
 17 32  1  0
 17 33  1  0
 18 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
M  END
Download

PDB for HMDB0030691 (Dihydrosuberenol)

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      12.003   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.899   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.439  -1.334   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   15                                                            
CONECT    3   18                                                            
CONECT    4    5   10                                                       
CONECT    5    4   14                                                       
CONECT    6    7   11                                                       
CONECT    7    6   15                                                       
CONECT    8   10   11                                                       
CONECT    9   12   13                                                       
CONECT   10    4    8   13                                                  
CONECT   11    6    8   12                                                  
CONECT   12    9   11   18                                                  
CONECT   13    9   10   19                                                  
CONECT   14    5   16   19                                                  
CONECT   15    1    2    7   17                                             
CONECT   16   14                                                            
CONECT   17   15                                                            
CONECT   18    3   12                                                       
CONECT   19   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   40    0
END
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3D PDB for HMDB0030691 (Dihydrosuberenol)

COMPND    HMDB0030691
HETATM    1  C1  UNL     1      -1.171   3.346  -0.376  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.422   2.195  -0.043  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.069   0.998   0.122  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.451   0.957  -0.048  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.137  -0.223   0.108  1.00  0.00           C  
HETATM    6  O2  UNL     1      -4.451  -0.285  -0.049  1.00  0.00           O  
HETATM    7  C5  UNL     1      -5.117  -1.415   0.099  1.00  0.00           C  
HETATM    8  O3  UNL     1      -6.377  -1.428  -0.061  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.494  -2.598   0.424  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.119  -2.547   0.590  1.00  0.00           C  
HETATM   11  C8  UNL     1      -2.421  -1.366   0.436  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.055  -1.361   0.611  1.00  0.00           C  
HETATM   13  C10 UNL     1      -0.399  -0.169   0.449  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.068  -0.105   0.613  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.795  -0.061  -0.702  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.278  -0.001  -0.565  1.00  0.00           C  
HETATM   17  C14 UNL     1       3.834  -1.212   0.190  1.00  0.00           C  
HETATM   18  C15 UNL     1       3.815   1.226   0.098  1.00  0.00           C  
HETATM   19  O4  UNL     1       3.884  -0.093  -1.843  1.00  0.00           O  
HETATM   20  H1  UNL     1      -1.954   3.571   0.395  1.00  0.00           H  
HETATM   21  H2  UNL     1      -0.491   4.191  -0.438  1.00  0.00           H  
HETATM   22  H3  UNL     1      -1.726   3.153  -1.326  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.989   1.855  -0.302  1.00  0.00           H  
HETATM   24  H5  UNL     1      -5.029  -3.531   0.546  1.00  0.00           H  
HETATM   25  H6  UNL     1      -2.557  -3.436   0.845  1.00  0.00           H  
HETATM   26  H7  UNL     1      -0.491  -2.244   0.866  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.386  -0.928   1.262  1.00  0.00           H  
HETATM   28  H9  UNL     1       1.282   0.843   1.150  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.550  -0.925  -1.354  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.477   0.849  -1.267  1.00  0.00           H  
HETATM   31  H12 UNL     1       3.826  -1.017   1.297  1.00  0.00           H  
HETATM   32  H13 UNL     1       3.173  -2.065  -0.020  1.00  0.00           H  
HETATM   33  H14 UNL     1       4.856  -1.483  -0.151  1.00  0.00           H  
HETATM   34  H15 UNL     1       4.940   1.149   0.019  1.00  0.00           H  
HETATM   35  H16 UNL     1       3.562   2.161  -0.444  1.00  0.00           H  
HETATM   36  H17 UNL     1       3.623   1.278   1.189  1.00  0.00           H  
HETATM   37  H18 UNL     1       3.573   0.723  -2.322  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   23
CONECT    5    6   11   11
CONECT    6    7
CONECT    7    8    8    9
CONECT    9   10   10   24
CONECT   10   11   25
CONECT   11   12
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   15   27   28
CONECT   15   16   29   30
CONECT   16   17   18   19
CONECT   17   31   32   33
CONECT   18   34   35   36
CONECT   19   37
END
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SMILES for HMDB0030691 (Dihydrosuberenol)

COC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O
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INCHI for HMDB0030691 (Dihydrosuberenol)

InChI=1S/C15H18O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-5,8-9,17H,6-7H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC15H18O4
Average Molecular Weight262.301
Monoisotopic Molecular Weight262.120509064
IUPAC Name6-(3-hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one
Traditional Name6-(3-hydroxy-3-methylbutyl)-7-methoxychromen-2-one
CAS Registry Number81892-79-7
SMILES
COC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O
InChI Identifier
InChI=1S/C15H18O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-5,8-9,17H,6-7H2,1-3H3
InChI KeyYCIWLTLAWPAWSP-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).
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCoumarins and derivatives
Sub ClassNot Available
Direct ParentCoumarins and derivatives
Alternative Parents
Substituents
  • Coumarin
  • Benzopyran
  • 1-benzopyran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Pyran
  • Benzenoid
  • Tertiary alcohol
  • Heteroaromatic compound
  • Lactone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point105 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.037 g/LALOGPS
logP2.82ALOGPS
logP2.29ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)15.38ChemAxon
pKa (Strongest Basic)-2.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.24 m³·mol⁻¹ChemAxon
Polarizability28.32 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
DarkChem[M+H]+161.58631661259
DarkChem[M-H]-162.1531661259
DeepCCS[M+H]+164.4930932474
DeepCCS[M-H]-162.13230932474
DeepCCS[M-2H]-195.01830932474
DeepCCS[M+Na]+170.58330932474
AllCCS[M+H]+160.232859911
AllCCS[M+H-H2O]+156.532859911
AllCCS[M+NH4]+163.732859911
AllCCS[M+Na]+164.732859911
AllCCS[M-H]-165.532859911
AllCCS[M+Na-2H]-165.532859911
AllCCS[M+HCOO]-165.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DihydrosuberenolCOC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O3036.5Standard polar33892256
DihydrosuberenolCOC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O2265.9Standard non polar33892256
DihydrosuberenolCOC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O2334.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Dihydrosuberenol,1TMS,isomer #1COC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O[Si](C)(C)C2421.8Semi standard non polar33892256
Dihydrosuberenol,1TBDMS,isomer #1COC1=CC2=C(C=CC(=O)O2)C=C1CCC(C)(C)O[Si](C)(C)C(C)(C)C2669.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydrosuberenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4j-9580000000-29c93587fb06ae9587932017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydrosuberenol GC-MS (1 TMS) - 70eV, Positivesplash10-00ul-9333000000-8bee825633044698c68b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydrosuberenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 10V, Positive-QTOFsplash10-0002-0090000000-1fb14d122f8252aae6e92016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 20V, Positive-QTOFsplash10-0002-1090000000-2dc737545ffdb36a17992016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 40V, Positive-QTOFsplash10-016r-6690000000-ce5ed8df25d5514533152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 10V, Negative-QTOFsplash10-03di-0090000000-bf7e3a1772aab65273372016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 20V, Negative-QTOFsplash10-03dl-0090000000-ddeb0dcd2c354bce9fbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 40V, Negative-QTOFsplash10-0f6y-2590000000-7267b0ab7d888272b2902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 10V, Negative-QTOFsplash10-0006-0090000000-08ed1ef3e7d0d733ef4b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 20V, Negative-QTOFsplash10-0bvi-1390000000-e558035b62efeb58d59d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 40V, Negative-QTOFsplash10-004s-0930000000-57512a918807be304c172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 10V, Positive-QTOFsplash10-0002-0190000000-ee18f3f9c2d94c1a20732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 20V, Positive-QTOFsplash10-01rf-6970000000-960f73cb54571cebf9652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrosuberenol 40V, Positive-QTOFsplash10-03kl-3910000000-b3e60087675239aff5b32021-09-23Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
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 IDFDB002611
KNApSAcK IDC00054534
Chemspider ID30776844
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14077805
PDB IDNot Available
ChEBI ID174459
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 References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Enzymes

Enzyme Details
1. UDP-glucuronosyltransferase 1-1
General function:
Involved in transferase activity, transferring hexosyl groups
Specific function:
UDPGT is of major importance in the conjugation and subsequent elimination of potentially toxic xenobiotics and endogenous compounds. This isoform glucuronidates bilirubin IX-alpha to form both the IX-alpha-C8 and IX-alpha-C12 monoconjugates and diconjugate. Is also able to catalyze the glucuronidation of 17beta-estradiol, 17alpha-ethinylestradiol, 1-hydroxypyrene, 4-methylumbelliferone, 1-naphthol, paranitrophenol, scopoletin, and umbelliferone.
Gene Name:
UGT1A1
Uniprot ID:
P22309
Molecular weight:
59590.91
Reactions
Dihydrosuberenol → 3,4,5-trihydroxy-6-{[4-(7-methoxy-2-oxo-2H-chromen-6-yl)-2-methylbutan-2-yl]oxy}oxane-2-carboxylic aciddetails