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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:53:38 UTC

Update Date

2022-03-07 02:53:35 UTC

HMDB ID

HMDB0033084

Secondary Accession Numbers

HMDB33084

Metabolite Identification

Common Name

7-Hydroxydehydroglaucine

Description

7-Hydroxydehydroglaucine 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. 7-Hydroxydehydroglaucine has been detected, but not quantified in, beverages and fruits. This could make 7-hydroxydehydroglaucine a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 7-Hydroxydehydroglaucine.

Structure

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

  Mrv0541 05061306542D          

 27 30  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    2.0625    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
    5.0013    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 27  5  1  0  0  0  0
 27 21  1  0  0  0  0
M  END

HMDB0033084
     RDKit          3D
7-Hydroxydehydroglaucine
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.8290   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    1.4368   -0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.9340   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    1.7958   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.3134   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.2440    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.6046    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.7613    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    0.4157    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.0212    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.3726    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -2.2965    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -3.6474    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -4.2844    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -1.8374    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -2.8315    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.3746   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -0.5113    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.0667   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.9343   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.4124   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -1.2860   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -2.6806   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.9432    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    2.2190   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    2.6798    0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    3.9984    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.9999   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    3.3147    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    3.3266   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.8458   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    4.1052   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -1.6869    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -3.6821    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -4.5894   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -5.2509    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -2.5416   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -3.9659   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -4.0169   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.9773   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -3.0702   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -3.1466   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -2.9443    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914    0.4928    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    1.1908    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    2.0056   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    2.9842    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    4.2897    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    3.9612    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    4.7373    0.1519 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21  3  1  0
 19  5  1  0
 26  8  1  0
 18  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

  Mrv0541 05061306542D          

 27 30  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    3.5724    2.0625    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
    5.0013    2.0625    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 16  8  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25 15  1  0  0  0  0
 26  4  1  0  0  0  0
 26 16  1  0  0  0  0
 27  5  1  0  0  0  0
 27 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033084

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(=C1)C(O)=C1N(C)CCC3=CC(OC)=C(OC)C2=C13

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,23H,6-7H2,1-5H3

> <INCHI_KEY>
XTYGTYHSWAJTPX-UHFFFAOYSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.411

> <EXACT_MASS>
369.157622851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.099656040386606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-ol

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.1658813099999996

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.634905815160277

> <JCHEM_PKA_STRONGEST_BASIC>
3.6404233184616532

> <JCHEM_POLAR_SURFACE_AREA>
60.390000000000015

> <JCHEM_REFRACTIVITY>
104.53029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033084
     RDKit          3D
7-Hydroxydehydroglaucine
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.8290   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    1.4368   -0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.9340   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    1.7958   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.3134   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.2440    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.6046    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.7613    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    0.4157    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.0212    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.3726    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -2.2965    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -3.6474    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -4.2844    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -1.8374    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -2.8315    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.3746   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -0.5113    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.0667   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.9343   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.4124   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -1.2860   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -2.6806   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.9432    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    2.2190   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    2.6798    0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    3.9984    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.9999   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    3.3147    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    3.3266   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.8458   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    4.1052   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -1.6869    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -3.6821    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -4.5894   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -5.2509    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -2.5416   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -3.9659   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -4.0169   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.9773   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -3.0702   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -3.1466   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -2.9443    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914    0.4928    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    1.1908    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    2.0056   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    2.9842    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    4.2897    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    3.9612    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    4.7373    0.1519 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21  3  1  0
 19  5  1  0
 26  8  1  0
 18  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7   11                                                       
CONECT    7    6   22                                                       
CONECT    8   11   16                                                       
CONECT    9   12   14                                                       
CONECT   10   13   15                                                       
CONECT   11    6    8   17                                                  
CONECT   12    9   13   18                                                  
CONECT   13   10   12   20                                                  
CONECT   14    9   15   24                                                  
CONECT   15   10   14   25                                                  
CONECT   16    8   21   26                                                  
CONECT   17   11   18   19                                                  
CONECT   18   12   17   21                                                  
CONECT   19   17   20   22                                                  
CONECT   20   13   19   23                                                  
CONECT   21   16   18   27                                                  
CONECT   22    1    7   19                                                  
CONECT   23   20                                                            
CONECT   24    2   14                                                       
CONECT   25    3   15                                                       
CONECT   26    4   16                                                       
CONECT   27    5   21                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

COMPND    HMDB0033084
HETATM    1  C1  UNL     1       4.994   2.829  -0.444  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.795   1.437  -0.407  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.503   0.934  -0.282  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.434   1.796  -0.195  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.142   1.313  -0.071  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.130   2.244   0.057  1.00  0.00           C  
HETATM    7  O2  UNL     1       0.291   3.605   0.030  1.00  0.00           O  
HETATM    8  C6  UNL     1      -1.153   1.761   0.226  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.437   0.416   0.266  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.738  -0.021   0.451  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.999  -1.373   0.495  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.011  -2.297   0.359  1.00  0.00           C  
HETATM   13  O3  UNL     1      -2.214  -3.647   0.393  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.442  -4.284   0.569  1.00  0.00           C  
HETATM   15  C12 UNL     1      -0.685  -1.837   0.170  1.00  0.00           C  
HETATM   16  O4  UNL     1       0.271  -2.832   0.021  1.00  0.00           O  
HETATM   17  C13 UNL     1       0.329  -3.375  -1.342  1.00  0.00           C  
HETATM   18  C14 UNL     1      -0.381  -0.511   0.129  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.915  -0.067  -0.035  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.981  -0.934  -0.118  1.00  0.00           C  
HETATM   21  C17 UNL     1       3.252  -0.412  -0.241  1.00  0.00           C  
HETATM   22  O5  UNL     1       4.328  -1.286  -0.328  1.00  0.00           O  
HETATM   23  C18 UNL     1       4.161  -2.681  -0.294  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.842   0.943   0.615  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.547   2.219  -0.101  1.00  0.00           C  
HETATM   26  N1  UNL     1      -2.247   2.680   0.354  1.00  0.00           N  
HETATM   27  C21 UNL     1      -2.021   3.998   0.918  1.00  0.00           C  
HETATM   28  H1  UNL     1       6.054   3.000  -0.706  1.00  0.00           H  
HETATM   29  H2  UNL     1       4.708   3.315   0.511  1.00  0.00           H  
HETATM   30  H3  UNL     1       4.388   3.327  -1.243  1.00  0.00           H  
HETATM   31  H4  UNL     1       2.647   2.846  -0.227  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.142   4.105  -0.083  1.00  0.00           H  
HETATM   33  H6  UNL     1      -4.042  -1.687   0.646  1.00  0.00           H  
HETATM   34  H7  UNL     1      -4.224  -3.682   1.030  1.00  0.00           H  
HETATM   35  H8  UNL     1      -3.798  -4.589  -0.459  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.350  -5.251   1.123  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.362  -2.542  -2.071  1.00  0.00           H  
HETATM   38  H11 UNL     1      -0.568  -3.966  -1.535  1.00  0.00           H  
HETATM   39  H12 UNL     1       1.211  -4.017  -1.435  1.00  0.00           H  
HETATM   40  H13 UNL     1       1.909  -1.977  -0.042  1.00  0.00           H  
HETATM   41  H14 UNL     1       3.612  -3.070  -1.174  1.00  0.00           H  
HETATM   42  H15 UNL     1       5.170  -3.147  -0.297  1.00  0.00           H  
HETATM   43  H16 UNL     1       3.584  -2.944   0.610  1.00  0.00           H  
HETATM   44  H17 UNL     1      -4.791   0.493   0.255  1.00  0.00           H  
HETATM   45  H18 UNL     1      -4.015   1.191   1.695  1.00  0.00           H  
HETATM   46  H19 UNL     1      -3.457   2.006  -1.183  1.00  0.00           H  
HETATM   47  H20 UNL     1      -4.334   2.984   0.071  1.00  0.00           H  
HETATM   48  H21 UNL     1      -2.984   4.290   1.428  1.00  0.00           H  
HETATM   49  H22 UNL     1      -1.263   3.961   1.740  1.00  0.00           H  
HETATM   50  H23 UNL     1      -1.770   4.737   0.152  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   21
CONECT    4    5   31
CONECT    5    6    6   19
CONECT    6    7    8
CONECT    7   32
CONECT    8    9    9   26
CONECT    9   10   18
CONECT   10   11   11   24
CONECT   11   12   33
CONECT   12   13   15   15
CONECT   13   14
CONECT   14   34   35   36
CONECT   15   16   18
CONECT   16   17
CONECT   17   37   38   39
CONECT   18   19   19
CONECT   19   20
CONECT   20   21   21   40
CONECT   21   22
CONECT   22   23
CONECT   23   41   42   43
CONECT   24   25   44   45
CONECT   25   26   46   47
CONECT   26   27
CONECT   27   48   49   50
END

HMDB0033084
     RDKit          3D
7-Hydroxydehydroglaucine
 50 53  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.8290   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948    1.4368   -0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030    0.9340   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    1.7958   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1424    1.3134   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.2440    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.6046    0.0304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531    1.7613    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    0.4157    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -0.0212    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986   -1.3726    0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115   -2.2965    0.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -3.6474    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -4.2844    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851   -1.8374    0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -2.8315    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -3.3746   -1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -0.5113    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -0.0667   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -0.9343   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523   -0.4124   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277   -1.2860   -0.3279 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612   -2.6806   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.9432    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    2.2190   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    2.6798    0.3543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0211    3.9984    0.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0544    2.9999   -0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7077    3.3147    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3876    3.3266   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474    2.8458   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420    4.1052   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422   -1.6869    0.6459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -3.6821    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -4.5894   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -5.2509    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621   -2.5416   -2.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675   -3.9659   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   -4.0169   -1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.9773   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -3.0702   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1703   -3.1466   -0.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5839   -2.9443    0.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7914    0.4928    0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155    1.1908    1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    2.0056   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343    2.9842    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9837    4.2897    1.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632    3.9612    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    4.7373    0.1519 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 10 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 21  3  1  0
 19  5  1  0
 26  8  1  0
 18  9  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
 11 33  1  0
 14 34  1  0
 14 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 23 41  1  0
 23 42  1  0
 23 43  1  0
 24 44  1  0
 24 45  1  0
 25 46  1  0
 25 47  1  0
 27 48  1  0
 27 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7-Hydroxy-dehydroglaucine	HMDB

Chemical Formula

C₂₁H₂₃NO₅

Average Molecular Weight

369.411

Monoisotopic Molecular Weight

369.157622851

IUPAC Name

4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-ol

Traditional Name

4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,8,13,15-heptaen-8-ol

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C2C(=C1)C(O)=C1N(C)CCC3=CC(OC)=C(OC)C2=C13

InChI Identifier

InChI=1S/C21H23NO5/c1-22-7-6-11-8-16(26-4)21(27-5)18-12-9-14(24-2)15(25-3)10-13(12)20(23)19(22)17(11)18/h8-10,23H,6-7H2,1-5H3

InChI Key

XTYGTYHSWAJTPX-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
Phenanthrol
Benzoquinoline
Phenanthrene
2-naphthol
1-naphthol
Naphthalene
Quinoline
Anisole
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Aralkylamine
Benzenoid
Tertiary amine
Organoheterocyclic compound
Azacycle
Ether
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0033084)
Cell membrane (HMDB: HMDB0033084)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033084)

Source

Exogenous

Exogenous (HMDB: HMDB0033084)

Food

Food (HMDB: HMDB0033084)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0033084)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0033084)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	242 - 243 °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	0.05 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.17	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.63	ChemAxon
pKa (Strongest Basic)	3.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	60.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.53 m³·mol⁻¹	ChemAxon
Polarizability	40.1 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]+	185.002	31661259
DarkChem	[M-H]-	183.149	31661259
DeepCCS	[M-2H]-	218.55	30932474
DeepCCS	[M+Na]+	193.777	30932474
AllCCS	[M+H]+	186.8	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.4	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	194.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxydehydroglaucine	COC1=C(OC)C=C2C(=C1)C(O)=C1N(C)CCC3=CC(OC)=C(OC)C2=C13	4023.2	Standard polar	33892256
7-Hydroxydehydroglaucine	COC1=C(OC)C=C2C(=C1)C(O)=C1N(C)CCC3=CC(OC)=C(OC)C2=C13	3068.9	Standard non polar	33892256
7-Hydroxydehydroglaucine	COC1=C(OC)C=C2C(=C1)C(O)=C1N(C)CCC3=CC(OC)=C(OC)C2=C13	3443.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
7-Hydroxydehydroglaucine,1TMS,isomer #1	COC1=CC2=C(O[Si](C)(C)C)C3=C4C(=CC(OC)=C(OC)C4=C2C=C1OC)CCN3C	3250.7	Semi standard non polar	33892256
7-Hydroxydehydroglaucine,1TBDMS,isomer #1	COC1=CC2=C(O[Si](C)(C)C(C)(C)C)C3=C4C(=CC(OC)=C(OC)C4=C2C=C1OC)CCN3C	3399.1	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 - 7-Hydroxydehydroglaucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ug3-0009000000-2ca4e88b3b383b787319	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxydehydroglaucine GC-MS (1 TMS) - 70eV, Positive	splash10-004j-1019800000-d69962c9f4c6f0ee12a2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxydehydroglaucine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 7-Hydroxydehydroglaucine 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 - 7-Hydroxydehydroglaucine 10V, Positive-QTOF	splash10-00di-0009000000-5fe118d7938f477e82d0	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 20V, Positive-QTOF	splash10-00di-0009000000-b0dba01c5b5ca17e94c1	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 40V, Positive-QTOF	splash10-05gi-1019000000-6f867413d6738f34579e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 10V, Negative-QTOF	splash10-014i-0009000000-33fc0e4d6ee1174e10ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 20V, Negative-QTOF	splash10-0gb9-0009000000-b371d7ad0abb38274585	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 40V, Negative-QTOF	splash10-00dj-1079000000-43fc35035c2a6dc358d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 10V, Positive-QTOF	splash10-00di-0009000000-ad1696003a3beba4181b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 20V, Positive-QTOF	splash10-00di-0009000000-ad1696003a3beba4181b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 40V, Positive-QTOF	splash10-0g59-0059000000-d300df86626ad2df364b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 10V, Negative-QTOF	splash10-014i-0009000000-c0b0af865b3879fc49f6	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 20V, Negative-QTOF	splash10-014i-0009000000-8ffa0fa72a62326dfc73	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 7-Hydroxydehydroglaucine 40V, Negative-QTOF	splash10-00xr-0019000000-2aacff4c5971f262e6e2	2021-09-25	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

FDB011079

KNApSAcK ID

Not Available

Chemspider ID

8492467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10317002

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 7-Hydroxydehydroglaucine (HMDB0033084)

MOL for HMDB0033084 (7-Hydroxydehydroglaucine)

3D MOL for HMDB0033084 (7-Hydroxydehydroglaucine)

3D SDF for HMDB0033084 (7-Hydroxydehydroglaucine)

3D-SDF for HMDB0033084 (7-Hydroxydehydroglaucine)

PDB for HMDB0033084 (7-Hydroxydehydroglaucine)

3D PDB for HMDB0033084 (7-Hydroxydehydroglaucine)

SMILES for HMDB0033084 (7-Hydroxydehydroglaucine)

INCHI for HMDB0033084 (7-Hydroxydehydroglaucine)

Structure for HMDB0033084 (7-Hydroxydehydroglaucine)

3D Structure for HMDB0033084 (7-Hydroxydehydroglaucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra