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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:10:48 UTC

Update Date

2022-03-07 02:53:42 UTC

HMDB ID

HMDB0033445

Secondary Accession Numbers

HMDB33445

Metabolite Identification

Common Name

Honyumine

Description

Honyumine belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety. Honyumine has been detected, but not quantified in, citrus. This could make honyumine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Honyumine.

Structure

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


  Mrv0541 05061307082D          

 26 29  0  0  0  0            999 V2000
    5.8138   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -0.7145   -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   -1.6500    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
    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
   -0.7145   -1.2375    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   -0.4125    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
    2.8579    0.0000    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
    0.0000   -1.6500    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   -1.6500    0.0000 N   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
M  END

HMDB0033445
     RDKit          3D
Honyumine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.3768    2.5425   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    1.4483   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.1766   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.6478   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282   -0.1197   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   -1.9095    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -2.3906    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.5858    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0787    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -3.2379    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -1.3081    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.8286    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -3.0918    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -1.0715    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.2015   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.7310   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.0419   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4925   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.7776   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.2916   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.0153   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.6359    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    1.6584    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    0.6821   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.7224    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.5380    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.3536    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    3.4356   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    2.7129   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274   -0.7124   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344   -2.5431    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -3.3835    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -3.5887    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    1.7304   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.6492   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    1.7898   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    1.8834   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    1.4883    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    2.6474    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.5965    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469    1.5478   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    0.7743   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.2934   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -1.0586    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -2.5273    1.2184 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 26 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 23 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END


  Mrv0541 05061307082D          

 26 29  0  0  0  0            999 V2000
    5.8138   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2835   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
   -0.7145   -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   -1.6500    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
    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
   -0.7145   -1.2375    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   -0.4125    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
    2.8579    0.0000    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
    0.0000   -1.6500    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   -1.6500    0.0000 N   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
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 10  7  1  0  0  0  0
 11  5  1  0  0  0  0
 12  9  2  0  0  0  0
 13  6  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  2  0  0  0  0
 18 11  1  0  0  0  0
 18 15  1  0  0  0  0
 19 13  2  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  8  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 21 16  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  2  0  0  0  0
 25  4  1  0  0  0  0
 25 19  1  0  0  0  0
 26 14  1  0  0  0  0
 26 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033445

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-12-15(17(10)23)18(24)11-5-6-13(22)19(25-4)16(11)21(12)3/h5-9,22-23H,1-4H3

> <INCHI_KEY>
DCEKPLXGLUMXMB-UHFFFAOYSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.3686

> <EXACT_MASS>
353.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.35089552908267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,9-dihydroxy-10-methoxy-2,2,11-trimethyl-6,11-dihydro-2H-1-oxa-11-azatetracen-6-one

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.908776371333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.959634438555906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.454886172068035

> <JCHEM_PKA_STRONGEST_BASIC>
-4.267105540013934

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
98.77679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,9-dihydroxy-10-methoxy-2,2,11-trimethyl-1-oxa-11-azatetracen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033445
     RDKit          3D
Honyumine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.3768    2.5425   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    1.4483   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.1766   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.6478   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282   -0.1197   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   -1.9095    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -2.3906    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.5858    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0787    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -3.2379    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -1.3081    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.8286    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -3.0918    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -1.0715    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.2015   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.7310   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.0419   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4925   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.7776   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.2916   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.0153   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.6359    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    1.6584    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    0.6821   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.7224    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.5380    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.3536    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    3.4356   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    2.7129   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274   -0.7124   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344   -2.5431    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -3.3835    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -3.5887    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    1.7304   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.6492   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    1.7898   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    1.8834   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    1.4883    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    2.6474    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.5965    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469    1.5478   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    0.7743   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.2934   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -1.0586    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -2.5273    1.2184 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 26 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 23 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  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      10.852  -2.043   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.863  -3.757   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   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       6.668  -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      -1.334  -2.310   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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   20                                                            
CONECT    3   21                                                            
CONECT    4   25                                                            
CONECT    5    6   11                                                       
CONECT    6    5   13                                                       
CONECT    7    8   10                                                       
CONECT    8    7   20                                                       
CONECT    9   12   14                                                       
CONECT   10    7   14   17                                                  
CONECT   11    5   16   18                                                  
CONECT   12    9   15   21                                                  
CONECT   13    6   19   22                                                  
CONECT   14    9   10   26                                                  
CONECT   15   12   17   18                                                  
CONECT   16   11   19   21                                                  
CONECT   17   10   15   23                                                  
CONECT   18   11   15   24                                                  
CONECT   19   13   16   25                                                  
CONECT   20    1    2    8   26                                             
CONECT   21    3   12   16                                                  
CONECT   22   13                                                            
CONECT   23   17                                                            
CONECT   24   18                                                            
CONECT   25    4   19                                                       
CONECT   26   14   20                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0033445
HETATM    1  C1  UNL     1      -4.377   2.542  -0.253  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.096   1.448  -1.140  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.864   0.177  -0.624  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.970  -0.648  -0.388  1.00  0.00           C  
HETATM    5  O2  UNL     1      -6.228  -0.120  -0.702  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.845  -1.909   0.125  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.598  -2.391   0.420  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.500  -1.586   0.189  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.266  -2.079   0.503  1.00  0.00           C  
HETATM   10  O3  UNL     1      -1.121  -3.238   0.979  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.172  -1.308   0.299  1.00  0.00           C  
HETATM   12  C9  UNL     1       1.075  -1.829   0.648  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.179  -3.092   1.162  1.00  0.00           O  
HETATM   14  C10 UNL     1       2.210  -1.072   0.476  1.00  0.00           C  
HETATM   15  C11 UNL     1       2.052   0.202  -0.048  1.00  0.00           C  
HETATM   16  C12 UNL     1       0.810   0.731  -0.400  1.00  0.00           C  
HETATM   17  C13 UNL     1      -0.298  -0.042  -0.222  1.00  0.00           C  
HETATM   18  N1  UNL     1      -1.517   0.492  -0.554  1.00  0.00           N  
HETATM   19  C14 UNL     1      -1.598   1.778  -1.189  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.611  -0.292  -0.338  1.00  0.00           C  
HETATM   21  O5  UNL     1       3.139   1.015  -0.246  1.00  0.00           O  
HETATM   22  C16 UNL     1       4.452   0.636   0.052  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.995   1.658   1.060  1.00  0.00           C  
HETATM   24  C18 UNL     1       5.292   0.682  -1.212  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.558  -0.722   0.604  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.545  -1.538   0.813  1.00  0.00           C  
HETATM   27  H1  UNL     1      -3.878   2.354   0.716  1.00  0.00           H  
HETATM   28  H2  UNL     1      -3.936   3.436  -0.743  1.00  0.00           H  
HETATM   29  H3  UNL     1      -5.465   2.713  -0.160  1.00  0.00           H  
HETATM   30  H4  UNL     1      -7.027  -0.712  -0.533  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.734  -2.543   0.303  1.00  0.00           H  
HETATM   32  H6  UNL     1      -3.435  -3.384   0.829  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.981  -3.589   1.451  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.764   1.730  -0.776  1.00  0.00           H  
HETATM   35  H9  UNL     1      -1.587   2.649  -0.565  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.319   1.790  -2.064  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.632   1.883  -1.823  1.00  0.00           H  
HETATM   38  H12 UNL     1       6.075   1.488   1.249  1.00  0.00           H  
HETATM   39  H13 UNL     1       4.918   2.647   0.542  1.00  0.00           H  
HETATM   40  H14 UNL     1       4.368   1.596   1.959  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.947   1.548  -1.812  1.00  0.00           H  
HETATM   42  H16 UNL     1       6.355   0.774  -0.896  1.00  0.00           H  
HETATM   43  H17 UNL     1       5.128  -0.293  -1.737  1.00  0.00           H  
HETATM   44  H18 UNL     1       5.577  -1.059   0.853  1.00  0.00           H  
HETATM   45  H19 UNL     1       3.656  -2.527   1.218  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   30
CONECT    6    7    7   31
CONECT    7    8   32
CONECT    8    9   20   20
CONECT    9   10   10   11
CONECT   11   12   12   17
CONECT   12   13   14
CONECT   13   33
CONECT   14   15   15   26
CONECT   15   16   21
CONECT   16   17   17   34
CONECT   17   18
CONECT   18   19   20
CONECT   19   35   36   37
CONECT   21   22
CONECT   22   23   24   25
CONECT   23   38   39   40
CONECT   24   41   42   43
CONECT   25   26   26   44
CONECT   26   45
END

HMDB0033445
     RDKit          3D
Honyumine
 45 48  0  0  0  0  0  0  0  0999 V2000
   -4.3768    2.5425   -0.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961    1.4483   -1.1401 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8644    0.1766   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.6478   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2282   -0.1197   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8445   -1.9095    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5976   -2.3906    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -1.5858    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -2.0787    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1207   -3.2379    0.9790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1719   -1.3081    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0752   -1.8286    0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1788   -3.0918    1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101   -1.0715    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.2015   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    0.7310   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2982   -0.0419   -0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    0.4925   -0.5542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.7776   -1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6112   -0.2916   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392    1.0153   -0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4521    0.6359    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    1.6584    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2921    0.6821   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576   -0.7224    0.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5447   -1.5380    0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780    2.3536    0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357    3.4356   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4654    2.7129   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0274   -0.7124   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7344   -2.5431    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355   -3.3835    0.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -3.5887    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    1.7304   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868    2.6492   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    1.7898   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    1.8834   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    1.4883    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    2.6474    0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    1.5965    1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9469    1.5478   -1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    0.7743   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -0.2934   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770   -1.0586    0.8531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -2.5273    1.2184 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 15 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 25 26  2  0
 20  3  1  0
 20  8  2  0
 17 11  1  0
 26 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
 13 33  1  0
 16 34  1  0
 19 35  1  0
 19 36  1  0
 19 37  1  0
 23 38  1  0
 23 39  1  0
 23 40  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
 25 44  1  0
 26 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉NO₅

Average Molecular Weight

353.3686

Monoisotopic Molecular Weight

353.126322723

IUPAC Name

5,9-dihydroxy-10-methoxy-2,2,11-trimethyl-6,11-dihydro-2H-1-oxa-11-azatetracen-6-one

Traditional Name

5,9-dihydroxy-10-methoxy-2,2,11-trimethyl-1-oxa-11-azatetracen-6-one

CAS Registry Number

100595-86-6

SMILES

COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O

InChI Identifier

InChI=1S/C20H19NO5/c1-20(2)8-7-10-14(26-20)9-12-15(17(10)23)18(24)11-5-6-13(22)19(25-4)16(11)21(12)3/h5-9,22-23H,1-4H3

InChI Key

DCEKPLXGLUMXMB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acridones. These are acridines containing a ketone group attached to the C9 carbon atom of the acridine moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Acridones

Alternative Parents

Substituents

Acridone
Chromenopyridine
2,2-dimethyl-1-benzopyran
Dihydroquinolone
Benzopyran
Dihydroquinoline
1-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Oxacycle
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0033445)

Cellular substructure

Membrane (HMDB: HMDB0033445)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033445)

Source

Exogenous

Food

Food (HMDB: HMDB0033445)

Fruit

Citrus

Citrus (FooDB: FOOD00859)

Endogenous

Plant

Plant (HMDB: HMDB0033445)

Not Available

Nutrient (HMDB: HMDB0033445)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175 - 176 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	1.74 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	0.12 g/L	ALOGPS
logP	3.47	ALOGPS
logP	3.91	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	8.45	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.23 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	98.78 m³·mol⁻¹	ChemAxon
Polarizability	37.35 Å³	ChemAxon
Number of Rings	4	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]+	182.461	31661259
DarkChem	[M-H]-	182.067	31661259
DeepCCS	[M+H]+	182.322	30932474
DeepCCS	[M-H]-	179.964	30932474
DeepCCS	[M-2H]-	213.937	30932474
DeepCCS	[M+Na]+	189.164	30932474
AllCCS	[M+H]+	182.5	32859911
AllCCS	[M+H-H2O]+	179.2	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.3	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.4	32859911
AllCCS	[M+HCOO]-	188.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Honyumine	COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O	4140.6	Standard polar	33892256
Honyumine	COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O	2838.5	Standard non polar	33892256
Honyumine	COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O	3356.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Honyumine,1TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O	3163.7	Semi standard non polar	33892256
Honyumine,1TMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C1C2=O	3213.3	Semi standard non polar	33892256
Honyumine,2TMS,isomer #1	COC1=C(O[Si](C)(C)C)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C)=C1C2=O	3071.7	Semi standard non polar	33892256
Honyumine,1TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O)=C1C2=O	3369.5	Semi standard non polar	33892256
Honyumine,1TBDMS,isomer #2	COC1=C(O)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3402.8	Semi standard non polar	33892256
Honyumine,2TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)C=CC2=C1N(C)C1=CC3=C(C=CC(C)(C)O3)C(O[Si](C)(C)C(C)(C)C)=C1C2=O	3505.8	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 - Honyumine GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-0229000000-214d786c4e71a4aa0279	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Honyumine GC-MS (2 TMS) - 70eV, Positive	splash10-0089-1011900000-d8180d4416ba3d4dabce	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Honyumine 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 10V, Positive-QTOF	splash10-0udi-0009000000-19218ae9aa7d3c6cbfd5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 20V, Positive-QTOF	splash10-0udi-1019000000-c0c54d7262ec56b9b9e7	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 40V, Positive-QTOF	splash10-00kg-4092000000-94ce93dd9d2427ad1f5f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 10V, Negative-QTOF	splash10-0udi-0009000000-b4d9e806fc77520253bb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 20V, Negative-QTOF	splash10-0udi-0009000000-2938963b74f094f5effb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 40V, Negative-QTOF	splash10-0frb-0392000000-468c5094057a31c93ade	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 10V, Positive-QTOF	splash10-0udi-0009000000-61079e99e3d4b21fcb24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 20V, Positive-QTOF	splash10-0udi-0009000000-677513a4a9c7bccc7389	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 40V, Positive-QTOF	splash10-01pk-0093000000-c34c7eeddb4e81cbc6bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 10V, Negative-QTOF	splash10-0udi-0009000000-f71db31d05be47dcf661	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 20V, Negative-QTOF	splash10-0udi-0009000000-8802a3e2a94fe57fb56c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Honyumine 40V, Negative-QTOF	splash10-08nl-0069000000-c4da89a01687a222520d	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

FDB011483

KNApSAcK ID

C00052315

Chemspider ID

30777000

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13965865

PDB ID

Not Available

ChEBI ID

174756

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1835681

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 Honyumine (HMDB0033445)

MOL for HMDB0033445 (Honyumine)

3D MOL for HMDB0033445 (Honyumine)

3D SDF for HMDB0033445 (Honyumine)

3D-SDF for HMDB0033445 (Honyumine)

PDB for HMDB0033445 (Honyumine)

3D PDB for HMDB0033445 (Honyumine)

SMILES for HMDB0033445 (Honyumine)

INCHI for HMDB0033445 (Honyumine)

Structure for HMDB0033445 (Honyumine)

3D Structure for HMDB0033445 (Honyumine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra