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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:45:16 UTC

Update Date

2021-09-26 23:05:32 UTC

HMDB ID

HMDB0252738

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Glaucine

Description

Glaucine 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. Glaucine has been detected, but not quantified in, barleys (Hordeum vulgare) and custard apples (Annona reticulata). This could make glaucine a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Glaucine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Glaucine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Glaucine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv0541 02241221152D          

 26 29  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 O   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
    2.8579    0.0000    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   -1.6500    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
    4.2868   -1.6500    0.0000 O   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 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   -0.4125    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
    0.0000    0.8250    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 O   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
    1.4289    0.8250    0.0000 C   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
  4 21  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END

HMDB0252738
     RDKit          3D
Glaucine
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.0243   -4.0555   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.6776   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.8715   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.4103   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.5846   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.2494    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.3142    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.5376   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.0346   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    1.3405    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.6081    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    1.9517    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    2.6633    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    2.8981    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    2.7244    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    4.1173    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    4.9227    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    2.1442    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    0.8114    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    0.0146    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.4163   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -2.2627   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -1.4859   -1.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -2.8509   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9152   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.0809    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -4.1713   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -4.6025   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -4.5198   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.4672   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    1.3181    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    1.9789   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    1.5897   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    1.6285    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    3.2922    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    3.6556    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.9379    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    5.9164    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    5.0872   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    4.4972    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    2.7533    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.7307    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -2.9895    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -2.8803   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.0752   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -3.0355   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -3.5209   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -1.7727   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.3811   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.5016    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    0.7543    0.0173 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  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 20 11  1  0
 22  5  1  0
 26 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
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

  Mrv0541 02241221152D          

 26 29  0  0  0  0            999 V2000
    4.2868    0.0000    0.0000 O   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
    2.8579    0.0000    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   -1.6500    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
    4.2868   -1.6500    0.0000 O   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 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   -0.4125    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
    0.0000    0.8250    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 O   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
    1.4289    0.8250    0.0000 C   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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
  4 21  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252738

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(C2)N(C)CC3

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3

> <INCHI_KEY>
RUZIUYOSRDWYQF-UHFFFAOYSA-N

> <FORMULA>
C21H25NO4

> <MOLECULAR_WEIGHT>
355.4275

> <EXACT_MASS>
355.178358293

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.0214861538507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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(16),2(7),3,5,13(17),14-hexaene

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.0707269650000004

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.097409476366691

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
101.8791

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252738
     RDKit          3D
Glaucine
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.0243   -4.0555   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.6776   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.8715   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.4103   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.5846   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.2494    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.3142    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.5376   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.0346   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    1.3405    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.6081    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    1.9517    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    2.6633    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    2.8981    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    2.7244    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    4.1173    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    4.9227    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    2.1442    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    0.8114    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    0.0146    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.4163   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -2.2627   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -1.4859   -1.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -2.8509   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9152   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.0809    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -4.1713   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -4.6025   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -4.5198   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.4672   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    1.3181    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    1.9789   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    1.5897   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    1.6285    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    3.2922    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    3.6556    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.9379    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    5.9164    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    5.0872   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    4.4972    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    2.7533    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.7307    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -2.9895    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -2.8803   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.0752   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -3.0355   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -3.5209   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -1.7727   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.3811   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.5016    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    0.7543    0.0173 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  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
  8  3  1  0
 20 11  1  0
 22  5  1  0
 26 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
 21 42  1  0
 22 43  1  0
 22 44  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  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       8.002   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2   26                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18    4   12                                                  
CONECT   22   13   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   11   25                                                  
CONECT   25   24                                                            
CONECT   26    1                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0252738
HETATM    1  C1  UNL     1       4.024  -4.055  -0.786  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.222  -2.678  -0.563  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.125  -1.872  -0.357  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.867  -2.410  -0.373  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.761  -1.585  -0.162  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.949  -0.249   0.057  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.207   0.314   0.074  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.281  -0.538  -0.138  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.559  -0.035  -0.130  1.00  0.00           O  
HETATM   10  C8  UNL     1       4.760   1.341   0.094  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.218   0.608   0.209  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.087   1.952   0.416  1.00  0.00           C  
HETATM   13  O3  UNL     1       1.082   2.663   0.557  1.00  0.00           O  
HETATM   14  C11 UNL     1       1.446   2.898   1.960  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.235   2.724   0.519  1.00  0.00           C  
HETATM   16  O4  UNL     1      -1.148   4.117   0.728  1.00  0.00           O  
HETATM   17  C13 UNL     1      -2.283   4.923   0.836  1.00  0.00           C  
HETATM   18  C14 UNL     1      -2.470   2.144   0.418  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.601   0.811   0.218  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.472   0.015   0.109  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.739  -1.416  -0.096  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.541  -2.263  -0.198  1.00  0.00           C  
HETATM   23  N1  UNL     1      -2.580  -1.486  -1.303  1.00  0.00           N  
HETATM   24  C19 UNL     1      -2.649  -2.851  -1.732  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.871  -0.915  -1.056  1.00  0.00           C  
HETATM   26  C21 UNL     1      -3.895   0.081   0.092  1.00  0.00           C  
HETATM   27  H1  UNL     1       3.526  -4.171  -1.759  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.979  -4.603  -0.799  1.00  0.00           H  
HETATM   29  H3  UNL     1       3.364  -4.520  -0.026  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.699  -3.467  -0.545  1.00  0.00           H  
HETATM   31  H5  UNL     1       2.456   1.318   0.195  1.00  0.00           H  
HETATM   32  H6  UNL     1       4.244   1.979  -0.662  1.00  0.00           H  
HETATM   33  H7  UNL     1       5.852   1.590  -0.006  1.00  0.00           H  
HETATM   34  H8  UNL     1       4.379   1.629   1.101  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.583   3.292   2.510  1.00  0.00           H  
HETATM   36  H10 UNL     1       2.254   3.656   2.005  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.734   1.938   2.430  1.00  0.00           H  
HETATM   38  H12 UNL     1      -2.049   5.916   1.259  1.00  0.00           H  
HETATM   39  H13 UNL     1      -2.797   5.087  -0.143  1.00  0.00           H  
HETATM   40  H14 UNL     1      -3.071   4.497   1.510  1.00  0.00           H  
HETATM   41  H15 UNL     1      -3.360   2.753   0.499  1.00  0.00           H  
HETATM   42  H16 UNL     1      -2.405  -1.731   0.760  1.00  0.00           H  
HETATM   43  H17 UNL     1      -0.564  -2.989   0.674  1.00  0.00           H  
HETATM   44  H18 UNL     1      -0.522  -2.880  -1.152  1.00  0.00           H  
HETATM   45  H19 UNL     1      -2.015  -3.075  -2.608  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.710  -3.035  -2.068  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.451  -3.521  -0.865  1.00  0.00           H  
HETATM   48  H22 UNL     1      -4.562  -1.773  -0.806  1.00  0.00           H  
HETATM   49  H23 UNL     1      -4.290  -0.381  -1.944  1.00  0.00           H  
HETATM   50  H24 UNL     1      -4.015  -0.502   1.029  1.00  0.00           H  
HETATM   51  H25 UNL     1      -4.752   0.754   0.017  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   22
CONECT    6    7   11
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   10
CONECT   10   32   33   34
CONECT   11   12   12   20
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   26
CONECT   20   21
CONECT   21   22   23   42
CONECT   22   43   44
CONECT   23   24   25
CONECT   24   45   46   47
CONECT   25   26   48   49
CONECT   26   50   51
END

HMDB0252738
     RDKit          3D
Glaucine
 51 54  0  0  0  0  0  0  0  0999 V2000
    4.0243   -4.0555   -0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -2.6776   -0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -1.8715   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669   -2.4103   -0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613   -1.5846   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493   -0.2494    0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    0.3142    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2810   -0.5376   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -0.0346   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7598    1.3405    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.6081    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0868    1.9517    0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819    2.6633    0.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464    2.8981    1.9600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2349    2.7244    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485    4.1173    0.7281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    4.9227    0.8362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4701    2.1442    0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    0.8114    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    0.0146    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387   -1.4163   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407   -2.2627   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -1.4859   -1.3034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -2.8509   -1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8709   -0.9152   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.0809    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -4.1713   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -4.6025   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638   -4.5198   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -3.4672   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4558    1.3181    0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2441    1.9789   -0.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    1.5897   -0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3789    1.6285    1.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5835    3.2922    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541    3.6556    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    1.9379    2.4297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    5.9164    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7974    5.0872   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    4.4972    1.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    2.7533    0.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4050   -1.7307    0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -2.9895    0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -2.8803   -1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.0752   -2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -3.0355   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4515   -3.5209   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -1.7727   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2902   -0.3811   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0151   -0.5016    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7517    0.7543    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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  8  3  1  0
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 22  5  1  0
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 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₅NO₄

Average Molecular Weight

355.4275

Monoisotopic Molecular Weight

355.178358293

IUPAC Name

4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene

Traditional Name

4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2(7),3,5,13(17),14-hexaene

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(C2)N(C)CC3

InChI Identifier

InChI=1S/C21H25NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h9-11,15H,6-8H2,1-5H3

InChI Key

RUZIUYOSRDWYQF-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
Naphthalene
Quinoline
Tetrahydroisoquinoline
Anisole
Aralkylamine
Alkyl aryl ether
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Ether
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252738)

Food

Cereal and cereal product

Cereal

Barley (FooDB: FOOD00088)

Fruit

Tropical fruit

Custard apple (FooDB: FOOD00014)

Not Available

EC 1.1.1.21 (aldehyde reductase) inhibitor (HMDB: HMDB0252738)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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
logP	3.08	ALOGPS
logP	3.07	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	7.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.16 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	101.88 m³·mol⁻¹	ChemAxon
Polarizability	40.02 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
DeepCCS	[M+H]+	187.942	30932474
DeepCCS	[M-H]-	185.584	30932474
DeepCCS	[M-2H]-	219.774	30932474
DeepCCS	[M+Na]+	195.002	30932474
AllCCS	[M+H]+	187.1	32859911
AllCCS	[M+H-H2O]+	184.4	32859911
AllCCS	[M+NH4]+	189.6	32859911
AllCCS	[M+Na]+	190.3	32859911
AllCCS	[M-H]-	189.3	32859911
AllCCS	[M+Na-2H]-	189.0	32859911
AllCCS	[M+HCOO]-	188.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Glaucine	COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(C2)N(C)CC3	4080.2	Standard polar	33892256
Glaucine	COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(C2)N(C)CC3	2817.3	Standard non polar	33892256
Glaucine	COC1=CC2=C(C=C1OC)C1=C(OC)C(OC)=CC3=C1C(C2)N(C)CC3	2884.9	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 - Glaucine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-0039000000-c8d4dac1ec5f05a56ae6	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Glaucine 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 - Glaucine 10V, Positive-QTOF	splash10-0a4i-0009000000-6632e0ad89f01f0fd47c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 20V, Positive-QTOF	splash10-0a4i-0019000000-51d9a7922101a1ab3961	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 40V, Positive-QTOF	splash10-03dj-0096000000-89dc50b1f8df6eb0eac6	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 10V, Negative-QTOF	splash10-0udi-0009000000-27f65a2acb3d1c79a37b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 20V, Negative-QTOF	splash10-0udr-0009000000-2d4b982102b784c3499d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 40V, Negative-QTOF	splash10-0a59-0096000000-2c5faf624d965714d5c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 10V, Positive-QTOF	splash10-0a4i-0009000000-f75a89c806438ef55160	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 20V, Positive-QTOF	splash10-004i-0009000000-77b278403a1489d78e58	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 40V, Positive-QTOF	splash10-03fv-1069000000-c66b14a3f9b9f74496f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 10V, Negative-QTOF	splash10-0udi-0009000000-ba4d0ebdacd05b5744d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 20V, Negative-QTOF	splash10-0udi-0009000000-6c989418575f531f7b3d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Glaucine 40V, Negative-QTOF	splash10-0zmi-0059000000-711605223d511f752b60	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

FDB001502

KNApSAcK ID

Not Available

Chemspider ID

9739

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Glaucine

METLIN ID

Not Available

PubChem Compound

10145

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Glaucine (HMDB0252738)

MOL for HMDB0252738 (Glaucine)

3D MOL for HMDB0252738 (Glaucine)

3D SDF for HMDB0252738 (Glaucine)

3D-SDF for HMDB0252738 (Glaucine)

PDB for HMDB0252738 (Glaucine)

3D PDB for HMDB0252738 (Glaucine)

SMILES for HMDB0252738 (Glaucine)

INCHI for HMDB0252738 (Glaucine)

Structure for HMDB0252738 (Glaucine)

3D Structure for HMDB0252738 (Glaucine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra