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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:47 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029337

Secondary Accession Numbers

HMDB29337

Metabolite Identification

Common Name

Oxoglaucine

Description

Oxoglaucine belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Oxoglaucine has been detected, but not quantified in, a few different foods, such as beverages, cherimoyas (Annona cherimola), and fruits. This could make oxoglaucine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Oxoglaucine.

Structure

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


  Mrv0541 02241216512D          

 26 29  0  0  0  0            999 V2000
   -1.8145   -1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

HMDB0029337
     RDKit          3D
Oxoglaucine
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.2918    2.4111    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    1.0818    0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.8326    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    1.8990    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.7085    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.4109   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.6521   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.4363    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -1.5404    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -2.8642    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    0.1775   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -1.0743   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.2324   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.9790    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.2434   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -2.5060   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.6686   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.1390   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.1423   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    2.2369   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    3.4858   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    3.6728   -0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.6079   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    1.3180   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.8473    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    4.0111    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    3.0476   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    2.4545    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    2.8115    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    2.9234    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.6645   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -3.5182    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -3.0718   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -3.0368    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -2.2961    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -3.4300    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -3.7882    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -2.3440   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -3.7083   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -2.0656    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -0.2388   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    2.0814   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    4.3359   -0.3657 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  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
  8  3  1  0
 24 11  1  0
 25  5  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
M  END


  Mrv0541 02241216512D          

 26 29  0  0  0  0            999 V2000
   -1.8145   -1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    1.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -2.3090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121   -2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720    0.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    1.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744    1.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2168    0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    2.2266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7320    2.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5569    0.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029337

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(=NC=C3)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3

> <INCHI_KEY>
ZYKCETVKVRJFGD-UHFFFAOYSA-N

> <FORMULA>
C20H17NO5

> <MOLECULAR_WEIGHT>
351.3527

> <EXACT_MASS>
351.110672659

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.603217377994824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.6335479920000004

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.664616863381739

> <JCHEM_POLAR_SURFACE_AREA>
66.88000000000001

> <JCHEM_REFRACTIVITY>
95.48579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029337
     RDKit          3D
Oxoglaucine
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.2918    2.4111    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    1.0818    0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.8326    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    1.8990    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.7085    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.4109   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.6521   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.4363    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -1.5404    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -2.8642    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    0.1775   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -1.0743   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.2324   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.9790    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.2434   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -2.5060   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.6686   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.1390   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.1423   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    2.2369   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    3.4858   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    3.6728   -0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.6079   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    1.3180   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.8473    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    4.0111    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    3.0476   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    2.4545    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    2.8115    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    2.9234    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.6645   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -3.5182    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -3.0718   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -3.0368    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -2.2961    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -3.4300    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -3.7882    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -2.3440   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -3.7083   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -2.0656    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -0.2388   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    2.0814   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    4.3359   -0.3657 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  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
  8  3  1  0
 24 11  1  0
 25  5  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -3.387  -2.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.001  -2.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001  -0.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.387   0.307   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.387   1.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.001   2.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615   1.846   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615   0.307   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.769  -0.461   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.769  -2.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.615  -2.770   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.615  -4.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.769  -5.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.001  -4.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.001  -2.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.387  -2.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.387  -0.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.001   0.307   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.001   1.846   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.387   2.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.619   2.616   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.005   1.846   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.001   4.156   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.233   5.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.773   0.307   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.005  -0.461   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   21                                                  
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   15                                                  
CONECT   11    2   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   10   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18    9   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21    5   22                                                       
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23                                                            
CONECT   25   17   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0029337
HETATM    1  C1  UNL     1       5.292   2.411   0.371  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.812   1.082   0.283  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.431   0.833   0.180  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.564   1.899   0.170  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.205   1.709   0.073  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.700   0.411  -0.016  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.568  -0.652  -0.009  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.956  -0.436   0.092  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.776  -1.540   0.096  1.00  0.00           O  
HETATM   10  C8  UNL     1       3.336  -2.864   0.008  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.752   0.178  -0.158  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.261  -1.074  -0.242  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.553  -2.232  -0.172  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.469  -2.979   1.068  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.649  -1.243  -0.398  1.00  0.00           C  
HETATM   16  O4  UNL     1      -3.213  -2.506  -0.495  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.592  -2.669  -0.649  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.450  -0.139  -0.454  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.938   1.142  -0.362  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.793   2.237  -0.418  1.00  0.00           C  
HETATM   21  C17 UNL     1      -3.232   3.486  -0.320  1.00  0.00           C  
HETATM   22  N1  UNL     1      -1.937   3.673  -0.177  1.00  0.00           N  
HETATM   23  C18 UNL     1      -1.100   2.608  -0.122  1.00  0.00           C  
HETATM   24  C19 UNL     1      -1.569   1.318  -0.212  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.326   2.847   0.025  1.00  0.00           C  
HETATM   26  O5  UNL     1       0.803   4.011   0.111  1.00  0.00           O  
HETATM   27  H1  UNL     1       4.834   3.048  -0.440  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.383   2.454   0.221  1.00  0.00           H  
HETATM   29  H3  UNL     1       5.009   2.811   1.358  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.924   2.923   0.240  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.267  -1.665  -0.128  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.186  -3.518   0.303  1.00  0.00           H  
HETATM   33  H7  UNL     1       3.048  -3.072  -1.046  1.00  0.00           H  
HETATM   34  H8  UNL     1       2.535  -3.037   0.732  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.021  -2.296   1.796  1.00  0.00           H  
HETATM   36  H10 UNL     1      -1.420  -3.430   1.339  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.260  -3.788   0.860  1.00  0.00           H  
HETATM   38  H12 UNL     1      -4.928  -2.344  -1.652  1.00  0.00           H  
HETATM   39  H13 UNL     1      -4.932  -3.708  -0.512  1.00  0.00           H  
HETATM   40  H14 UNL     1      -5.101  -2.066   0.131  1.00  0.00           H  
HETATM   41  H15 UNL     1      -4.534  -0.239  -0.575  1.00  0.00           H  
HETATM   42  H16 UNL     1      -4.853   2.081  -0.536  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.920   4.336  -0.366  1.00  0.00           H  
CONECT    1    2   27   28   29
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   30
CONECT    5    6    6   25
CONECT    6    7   11
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10
CONECT   10   32   33   34
CONECT   11   12   12   24
CONECT   12   13   15
CONECT   13   14
CONECT   14   35   36   37
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   38   39   40
CONECT   18   19   41
CONECT   19   20   20   24
CONECT   20   21   42
CONECT   21   22   22   43
CONECT   22   23
CONECT   23   24   24   25
CONECT   25   26   26
END

HMDB0029337
     RDKit          3D
Oxoglaucine
 43 46  0  0  0  0  0  0  0  0999 V2000
    5.2918    2.4111    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8119    1.0818    0.2826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4314    0.8326    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    1.8990    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    1.7085    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7001    0.4109   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.6521   -0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563   -0.4363    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764   -1.5404    0.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364   -2.8642    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    0.1775   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2608   -1.0743   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.2324   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -2.9790    1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.2434   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2126   -2.5060   -0.4947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921   -2.6686   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4502   -0.1390   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.1423   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    2.2369   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2319    3.4858   -0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9369    3.6728   -0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1000    2.6079   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5686    1.3180   -0.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    2.8473    0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    4.0111    0.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    3.0476   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3832    2.4545    0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0086    2.8115    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9237    2.9234    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -1.6645   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862   -3.5182    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476   -3.0718   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -3.0368    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -2.2961    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -3.4300    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -3.7882    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9278   -2.3440   -1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9325   -3.7083   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -2.0656    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -0.2388   -0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8531    2.0814   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    4.3359   -0.3657 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  1  0
  6 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
  8  3  1  0
 24 11  1  0
 25  5  1  0
 24 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 21 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,9,10-Tetramethoxy-7H-dibenzo(de,g)quinolin-7-one	HMDB
1,2,9,10-Tetramethoxy-7H-dibenzo[de,g]quinolin-7-one	HMDB
1,2,9,10-Tetramethoxy-7H-dibenzo[de,g]quinolin-7-one, 9ci	HMDB
Atheroline, O-methyl	HMDB
Liriodendron base	HMDB
O-Methylatheroline	HMDB
Oxoglaucine	MeSH

Chemical Formula

C₂₀H₁₇NO₅

Average Molecular Weight

351.3527

Monoisotopic Molecular Weight

351.110672659

IUPAC Name

4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

Traditional Name

4,5,15,16-tetramethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one

CAS Registry Number

5574-24-3

SMILES

COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(=NC=C3)C2=O

InChI Identifier

InChI=1S/C20H17NO5/c1-23-13-8-11-12(9-14(13)24-2)19(22)18-16-10(5-6-21-18)7-15(25-3)20(26-4)17(11)16/h5-9H,1-4H3

InChI Key

ZYKCETVKVRJFGD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

Aporphine
Benzoquinoline
Phenanthrene
Isoquinoline
Naphthalene
Quinoline
Anisole
Aryl ketone
Alkyl aryl ether
Pyridine
Benzenoid
Heteroaromatic compound
Ketone
Azacycle
Ether
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0029337)

Cellular substructure

Membrane (HMDB: HMDB0029337)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029337)

Source

Endogenous

Endogenous (HMDB: HMDB0029337)

Plant

Plant (HMDB: HMDB0029337)

Exogenous

Food

Food (HMDB: HMDB0029337)

Fruit

Tropical fruit

Cherimoya (FooDB: FOOD00326)

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	227 - 229 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	2.79	ALOGPS
logP	2.63	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	3.66	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.88 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	95.49 m³·mol⁻¹	ChemAxon
Polarizability	36.6 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]+	181.685	31661259
DarkChem	[M-H]-	180.963	31661259
DeepCCS	[M+H]+	185.151	30932474
DeepCCS	[M-H]-	182.793	30932474
DeepCCS	[M-2H]-	217.041	30932474
DeepCCS	[M+Na]+	192.268	30932474
AllCCS	[M+H]+	181.5	32859911
AllCCS	[M+H-H2O]+	178.3	32859911
AllCCS	[M+NH4]+	184.5	32859911
AllCCS	[M+Na]+	185.3	32859911
AllCCS	[M-H]-	187.9	32859911
AllCCS	[M+Na-2H]-	187.3	32859911
AllCCS	[M+HCOO]-	186.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxoglaucine	COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(=NC=C3)C2=O	3796.8	Standard polar	33892256
Oxoglaucine	COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(=NC=C3)C2=O	3136.9	Standard non polar	33892256
Oxoglaucine	COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(=NC=C3)C2=O	3309.9	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 - Oxoglaucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g0-0129000000-6585cd13d5345488e768	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxoglaucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxoglaucine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0009000000-223dc59c7bba2e3b5408	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxoglaucine LC-ESI-QTOF , positive-QTOF	splash10-0zfr-0009000000-c229f91fdc41a639f32c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxoglaucine LC-ESI-QTOF , positive-QTOF	splash10-0a4i-0095000000-ed22ee4dd86fa80679b7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxoglaucine 40V, Positive-QTOF	splash10-0a4i-0095000000-ed22ee4dd86fa80679b7	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxoglaucine 10V, Positive-QTOF	splash10-0udi-0009000000-223dc59c7bba2e3b5408	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxoglaucine 20V, Positive-QTOF	splash10-0zfr-0009000000-c229f91fdc41a639f32c	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 10V, Positive-QTOF	splash10-0udi-0009000000-9cedf2ca2b57767674ae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 20V, Positive-QTOF	splash10-0udi-0009000000-5085d2618523c916516b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 40V, Positive-QTOF	splash10-00xr-0069000000-825a07ea250e74e04f89	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 10V, Negative-QTOF	splash10-0udi-0009000000-32d48424318735f9ea3d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 20V, Negative-QTOF	splash10-0udi-0009000000-e263a0c5403000694c51	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 40V, Negative-QTOF	splash10-01ox-0094000000-29d246a83073702977cf	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 10V, Negative-QTOF	splash10-0udi-0009000000-6dee1ec725fc1b8154ce	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 20V, Negative-QTOF	splash10-0udi-0019000000-04f11a01df8035dcae3f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 40V, Negative-QTOF	splash10-0006-0094000000-e1185bd7cf7690c4d81b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 10V, Positive-QTOF	splash10-0udi-0009000000-4faefb88f13e05185adf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 20V, Positive-QTOF	splash10-0udi-0009000000-4faefb88f13e05185adf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxoglaucine 40V, Positive-QTOF	splash10-05fr-0049000000-f009cc8bf066a9f32c3d	2021-09-22	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

FDB000398

KNApSAcK ID

C00027457

Chemspider ID

88148

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750854

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 Oxoglaucine (HMDB0029337)

MOL for HMDB0029337 (Oxoglaucine)

3D MOL for HMDB0029337 (Oxoglaucine)

3D SDF for HMDB0029337 (Oxoglaucine)

3D-SDF for HMDB0029337 (Oxoglaucine)

PDB for HMDB0029337 (Oxoglaucine)

3D PDB for HMDB0029337 (Oxoglaucine)

SMILES for HMDB0029337 (Oxoglaucine)

INCHI for HMDB0029337 (Oxoglaucine)

Structure for HMDB0029337 (Oxoglaucine)

3D Structure for HMDB0029337 (Oxoglaucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra