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Showing metabocard for Dehydroneotenone (HMDB0034129)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:55:31 UTC
Update Date2022-03-07 02:53:59 UTC
HMDB IDHMDB0034129
Secondary Accession Numbers
  • HMDB34129
Metabolite Identification
Common NameDehydroneotenone
DescriptionDehydroneotenone belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Thus, dehydroneotenone is considered to be a flavonoid. Dehydroneotenone has been detected, but not quantified in, jicamas (Pachyrhizus erosus) and pulses. This could make dehydroneotenone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dehydroneotenone.
Structure
Data?1563862515
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034129 (Dehydroneotenone)


  Mrv0541 05061307362D          

 25 29  0  0  0  0            999 V2000
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -7.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -7.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -6.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  1  0  0  0  0
 25  9  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034129 (Dehydroneotenone)

HMDB0034129
     RDKit          3D
Dehydroneotenone
 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.6266   -3.0870    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.9708    1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -0.8126    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791   -0.6514    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.5137   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    1.5124   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.3374   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.1739    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.0499    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3458    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -0.4550    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.2170    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.3782    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -0.1333    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -0.2049    0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    0.1220   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.4271   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    0.2694   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.4250   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    0.1832   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    0.3164   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    0.6769   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    2.5583   -1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053    2.3482   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831    0.9504   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -3.4303    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -3.9002    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -2.8326    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -1.4257    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    2.1310   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -0.5645    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.6995    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    0.1439   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.7345   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.7383   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870    2.9124    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    2.5846   -1.6126 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  2  0
  6  7  1  0
  7  8  2  0
  8  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  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 21  9  1  0
 25  5  1  0
 20 12  1  0
 18 14  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
 10 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 24 36  1  0
 24 37  1  0
M  END
Download

3D SDF for HMDB0034129 (Dehydroneotenone)


  Mrv0541 05061307362D          

 25 29  0  0  0  0            999 V2000
    4.7812   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6672   -7.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -7.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -5.2354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -6.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -3.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -3.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
 10  2  1  0  0  0  0
 10  4  2  0  0  0  0
 11  5  2  0  0  0  0
 12  4  1  0  0  0  0
 13  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 14 10  1  0  0  0  0
 15  7  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21  1  1  0  0  0  0
 21 15  1  0  0  0  0
 22  3  1  0  0  0  0
 22 14  1  0  0  0  0
 23  8  1  0  0  0  0
 23 16  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  1  0  0  0  0
 25  9  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034129

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3

> <INCHI_KEY>
HTTTWVGBBAOUEM-UHFFFAOYSA-N

> <FORMULA>
C19H12O6

> <MOLECULAR_WEIGHT>
336.295

> <EXACT_MASS>
336.063388116

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79908003149745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(6-methoxy-2H-1,3-benzodioxol-5-yl)-5H-furo[3,2-g]chromen-5-one

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.962253957333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1288290653540387

> <JCHEM_POLAR_SURFACE_AREA>
67.13000000000001

> <JCHEM_REFRACTIVITY>
86.81139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dehydroneotenone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0034129 (Dehydroneotenone)

HMDB0034129
     RDKit          3D
Dehydroneotenone
 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.6266   -3.0870    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8845   -1.9708    1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -0.8126    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791   -0.6514    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3030    0.5137   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3887    1.5124   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    1.3374   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.1739    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0824    0.0499    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.3458    1.5786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421   -0.4550    1.7865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -0.2170    0.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9181   -0.3782    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -0.1333    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -0.2049    0.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7319    0.1220   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    0.4271   -1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049    0.2694   -0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    0.4250   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1963    0.1832   -0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    0.3164   -0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4772    0.6769   -1.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    2.5583   -1.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5053    2.3482   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5831    0.9504   -0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3541   -3.4303    0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -3.9002    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -2.8326    2.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -1.4257    0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    2.1310   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740   -0.5645    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -0.6995    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900    0.1439   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7792    0.7345   -2.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.7383   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7870    2.9124    0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1774    2.5846   -1.6126 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  2  0
  6  7  1  0
  7  8  2  0
  8  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  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
  8  3  1  0
 21  9  1  0
 25  5  1  0
 20 12  1  0
 18 14  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  7 30  1  0
 10 31  1  0
 13 32  1  0
 16 33  1  0
 17 34  1  0
 19 35  1  0
 24 36  1  0
 24 37  1  0
M  END
Download

PDB for HMDB0034129 (Dehydroneotenone)

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       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.579 -13.589   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.110 -13.750   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925 -11.313   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924  -7.463   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592  -9.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.924  -4.383   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.220  -5.923   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.259 -12.083   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.925  -9.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.592 -11.313   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.259  -9.003   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590  -6.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590  -5.153   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.591  -9.003   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.258  -9.773   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.737 -12.343   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.126  -7.169   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.126  -4.677   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2    3   10                                                       
CONECT    3    2   22                                                       
CONECT    4   10   12                                                       
CONECT    5   11   17                                                       
CONECT    6   14   16                                                       
CONECT    7   15   18                                                       
CONECT    8   13   23                                                       
CONECT    9   24   25                                                       
CONECT   10    2    4   14                                                  
CONECT   11    5   13   15                                                  
CONECT   12    4   16   19                                                  
CONECT   13    8   11   19                                                  
CONECT   14    6   10   22                                                  
CONECT   15    7   11   21                                                  
CONECT   16    6   12   23                                                  
CONECT   17    5   18   24                                                  
CONECT   18    7   17   25                                                  
CONECT   19   12   13   20                                                  
CONECT   20   19                                                            
CONECT   21    1   15                                                       
CONECT   22    3   14                                                       
CONECT   23    8   16                                                       
CONECT   24    9   17                                                       
CONECT   25    9   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   58    0
END
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3D PDB for HMDB0034129 (Dehydroneotenone)

COMPND    HMDB0034129
HETATM    1  C1  UNL     1      -2.627  -3.087   1.410  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.884  -1.971   1.009  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.423  -0.813   0.468  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.779  -0.651   0.274  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.303   0.514  -0.271  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.389   1.512  -0.610  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.034   1.337  -0.411  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.518   0.174   0.132  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.082   0.050   0.334  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.357  -0.346   1.579  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.642  -0.455   1.786  1.00  0.00           O  
HETATM   12  C10 UNL     1       2.575  -0.217   0.896  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.918  -0.378   1.251  1.00  0.00           C  
HETATM   14  C12 UNL     1       4.891  -0.133   0.316  1.00  0.00           C  
HETATM   15  O3  UNL     1       6.206  -0.205   0.372  1.00  0.00           O  
HETATM   16  C13 UNL     1       6.732   0.122  -0.777  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.712   0.427  -1.643  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.505   0.269  -0.957  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.175   0.425  -1.292  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.196   0.183  -0.367  1.00  0.00           C  
HETATM   21  C18 UNL     1       0.846   0.316  -0.647  1.00  0.00           C  
HETATM   22  O4  UNL     1       0.477   0.677  -1.786  1.00  0.00           O  
HETATM   23  O5  UNL     1      -4.161   2.558  -1.125  1.00  0.00           O  
HETATM   24  C19 UNL     1      -5.505   2.348  -0.753  1.00  0.00           C  
HETATM   25  O6  UNL     1      -5.583   0.950  -0.574  1.00  0.00           O  
HETATM   26  H1  UNL     1      -3.354  -3.430   0.632  1.00  0.00           H  
HETATM   27  H2  UNL     1      -1.901  -3.900   1.646  1.00  0.00           H  
HETATM   28  H3  UNL     1      -3.149  -2.833   2.368  1.00  0.00           H  
HETATM   29  H4  UNL     1      -4.482  -1.426   0.536  1.00  0.00           H  
HETATM   30  H5  UNL     1      -1.348   2.131  -0.685  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.374  -0.565   2.376  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.152  -0.699   2.280  1.00  0.00           H  
HETATM   33  H8  UNL     1       7.790   0.144  -0.996  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.779   0.734  -2.668  1.00  0.00           H  
HETATM   35  H10 UNL     1       2.907   0.738  -2.296  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.787   2.912   0.167  1.00  0.00           H  
HETATM   37  H12 UNL     1      -6.177   2.585  -1.613  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   29
CONECT    5    6    6   25
CONECT    6    7   23
CONECT    7    8    8   30
CONECT    8    9
CONECT    9   10   10   21
CONECT   10   11   31
CONECT   11   12
CONECT   12   13   13   20
CONECT   13   14   32
CONECT   14   15   18   18
CONECT   15   16
CONECT   16   17   17   33
CONECT   17   18   34
CONECT   18   19
CONECT   19   20   20   35
CONECT   20   21
CONECT   21   22   22
CONECT   23   24
CONECT   24   25   36   37
END
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SMILES for HMDB0034129 (Dehydroneotenone)

COC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O
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INCHI for HMDB0034129 (Dehydroneotenone)

InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Neotenone, dehydroHMDB
Chemical FormulaC19H12O6
Average Molecular Weight336.295
Monoisotopic Molecular Weight336.063388116
IUPAC Name6-(6-methoxy-2H-1,3-benzodioxol-5-yl)-5H-furo[3,2-g]chromen-5-one
Traditional Namedehydroneotenone
CAS Registry Number1242-81-5
SMILES
COC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O
InChI Identifier
InChI=1S/C19H12O6/c1-21-15-7-18-17(24-9-25-18)5-11(15)13-8-23-16-6-14-10(2-3-22-14)4-12(16)19(13)20/h2-8H,9H2,1H3
InChI KeyHTTTWVGBBAOUEM-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassIsoflav-2-enes
Direct ParentIsoflavones
Alternative Parents
Substituents
  • Furanoisoflavonoid skeleton
  • Isoflavone
  • Furanochromone
  • Chromone
  • Benzopyran
  • 1-benzopyran
  • Benzodioxole
  • Benzofuran
  • Anisole
  • Alkyl aryl ether
  • Pyranone
  • Benzenoid
  • Pyran
  • Heteroaromatic compound
  • Furan
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Organooxygen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point240 - 241 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.95 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.074 g/LALOGPS
logP3.08ALOGPS
logP2.96ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area67.13 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity86.81 m³·mol⁻¹ChemAxon
Polarizability33.8 ųChemAxon
Number of Rings5ChemAxon
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]+175.9731661259
DarkChem[M-H]-177.36331661259
DeepCCS[M+H]+180.96230932474
DeepCCS[M-H]-178.60430932474
DeepCCS[M-2H]-212.52730932474
DeepCCS[M+Na]+187.75430932474
AllCCS[M+H]+177.532859911
AllCCS[M+H-H2O]+174.032859911
AllCCS[M+NH4]+180.732859911
AllCCS[M+Na]+181.632859911
AllCCS[M-H]-179.632859911
AllCCS[M+Na-2H]-178.432859911
AllCCS[M+HCOO]-177.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
DehydroneotenoneCOC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O4326.1Standard polar33892256
DehydroneotenoneCOC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O3011.5Standard non polar33892256
DehydroneotenoneCOC1=CC2=C(OCO2)C=C1C1=COC2=C(C=C3C=COC3=C2)C1=O3165.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroneotenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-0439000000-e4693e3b19c0592ac5cc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dehydroneotenone 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 - Dehydroneotenone 10V, Positive-QTOFsplash10-000i-0009000000-90f4e5e0531da1ffa5632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 20V, Positive-QTOFsplash10-000i-0009000000-bf0223bb34690f310a9f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 40V, Positive-QTOFsplash10-03di-2963000000-63e5af122ab1c47c81382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 10V, Negative-QTOFsplash10-000i-0009000000-5e39d4a30b3b9e317a902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 20V, Negative-QTOFsplash10-000i-0009000000-b04674ad7e33e4795df52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 40V, Negative-QTOFsplash10-0a6r-2954000000-3e36f94d807f4ba94e7f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 10V, Positive-QTOFsplash10-000i-0009000000-a487dc1a344a663536352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 20V, Positive-QTOFsplash10-000i-0009000000-a487dc1a344a663536352021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 40V, Positive-QTOFsplash10-0a4r-0369000000-06086a70c3a23db0b5d62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 10V, Negative-QTOFsplash10-000i-0009000000-cf75db3fcf76086bc0a22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 20V, Negative-QTOFsplash10-000i-0009000000-cf75db3fcf76086bc0a22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dehydroneotenone 40V, Negative-QTOFsplash10-0a4i-0094000000-4a3320b74424c05c0f9c2021-09-25Wishart 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 IDFDB012402
KNApSAcK IDC00009436
Chemspider ID91032
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound100751
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1840701
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.. .