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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:04:20 UTC

Update Date

2022-03-07 02:53:40 UTC

HMDB ID

HMDB0033356

Secondary Accession Numbers

HMDB33356

Metabolite Identification

Common Name

Xanthoplanine

Description

Xanthoplanine 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. Xanthoplanine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, xanthoplanine has been detected, but not quantified in, fruits. This could make xanthoplanine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307042D          

 26 29  0  0  0  0            999 V2000
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    4.2868    0.8250    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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   -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
    2.1434   -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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  1  22   1
M  END

HMDB0033356
     RDKit          3D
Xanthoplanine
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.0408   -2.0180   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -2.8014   -0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -2.5338   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -1.2967   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.9662   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -1.8396   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -3.0681   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -3.4043   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -4.6478   -2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.5867   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.2862   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.5639   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.7331    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.6139    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    2.3817    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    3.2849    1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    4.4745    2.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.2062    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    1.0672    0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.7388   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.3220   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    2.0434    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    0.9235    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.3818    0.1828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.0121   -1.3662   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.7183    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -2.2866    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -2.3102   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.9214   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -0.6658   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -3.7309   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -5.2954   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -2.3784   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -1.7723   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    0.3249   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    3.5432    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    5.2069    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    4.3556    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    4.9733    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.8226   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    1.4700    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    1.4149   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    2.3626    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    2.9184   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.0561   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.8937    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -2.2995    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -1.6411   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -1.0670   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.2365    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -1.8282    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -0.3470    2.1748 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
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  8  3  1  0
 24 11  1  0
 21  5  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  CHG  1  24   1
M  END


  Mrv0541 05061307042D          

 26 29  0  0  0  0            999 V2000
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    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
    4.2868    0.8250    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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   -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
    2.1434   -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
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22  1  1  0  0  0  0
 22  2  1  0  0  0  0
 22  7  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 18  1  0  0  0  0
 26  5  1  0  0  0  0
 26 21  1  0  0  0  0
M  CHG  1  22   1
M  END
> <DATABASE_ID>
HMDB0033356

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2CC3C4=C(C(OC)=C(OC)C=C4CC[N+]3(C)C)C2=C1

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

> <INCHI_KEY>
FGUCOPALAZXICJ-UHFFFAOYSA-O

> <FORMULA>
C21H26NO4

> <MOLECULAR_WEIGHT>
356.4354

> <EXACT_MASS>
356.186183325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.791875030974786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-4,15,16-trimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-10-ium

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
-1.237503707471745

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.097711922655702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.423959165774138

> <JCHEM_POLAR_SURFACE_AREA>
47.92

> <JCHEM_REFRACTIVITY>
113.3104

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4,15,16-trimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-10-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033356
     RDKit          3D
Xanthoplanine
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.0408   -2.0180   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -2.8014   -0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -2.5338   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -1.2967   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.9662   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -1.8396   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -3.0681   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -3.4043   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -4.6478   -2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.5867   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.2862   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.5639   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.7331    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.6139    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    2.3817    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    3.2849    1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    4.4745    2.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.2062    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    1.0672    0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.7388   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.3220   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    2.0434    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    0.9235    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.3818    0.1828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.0121   -1.3662   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.7183    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -2.2866    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -2.3102   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.9214   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -0.6658   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -3.7309   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -5.2954   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -2.3784   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -1.7723   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    0.3249   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    3.5432    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    5.2069    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    4.3556    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    4.9733    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.8226   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    1.4700    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    1.4149   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    2.3626    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    2.9184   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.0561   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.8937    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -2.2995    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -1.6411   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -1.0670   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.2365    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -1.8282    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -0.3470    2.1748 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
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  8  3  1  0
 24 11  1  0
 21  5  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  CHG  1  24   1
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       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+1
HETATM   23  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   22                                                            
CONECT    3   24                                                            
CONECT    4   25                                                            
CONECT    5   26                                                            
CONECT    6    7   12                                                       
CONECT    7    6   22                                                       
CONECT    8   13   15                                                       
CONECT    9   13   16                                                       
CONECT   10   12   18                                                       
CONECT   11   14   17                                                       
CONECT   12    6   10   19                                                  
CONECT   13    8    9   14                                                  
CONECT   14   11   13   20                                                  
CONECT   15    8   19   22                                                  
CONECT   16    9   17   23                                                  
CONECT   17   11   16   24                                                  
CONECT   18   10   21   25                                                  
CONECT   19   12   15   20                                                  
CONECT   20   14   19   21                                                  
CONECT   21   18   20   26                                                  
CONECT   22    1    2    7   15                                             
CONECT   23   16                                                            
CONECT   24    3   17                                                       
CONECT   25    4   18                                                       
CONECT   26    5   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

COMPND    HMDB0033356
HETATM    1  C1  UNL     1       5.041  -2.018  -0.464  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.011  -2.801  -0.966  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.678  -2.534  -1.031  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.224  -1.297  -0.529  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.886  -0.966  -0.569  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.035  -1.840  -1.097  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.452  -3.068  -1.589  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.774  -3.404  -1.557  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.211  -4.648  -2.064  1.00  0.00           O  
HETATM   10  C8  UNL     1      -1.482  -1.587  -1.158  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.933  -0.286  -0.666  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.916   0.564  -0.035  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.408   1.733   0.545  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.549   2.614   1.129  1.00  0.00           C  
HETATM   15  C13 UNL     1       0.807   2.382   1.161  1.00  0.00           C  
HETATM   16  O3  UNL     1       1.670   3.285   1.757  1.00  0.00           O  
HETATM   17  C14 UNL     1       1.277   4.475   2.361  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.313   1.206   0.577  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.662   1.067   0.645  1.00  0.00           O  
HETATM   20  C16 UNL     1       3.524   1.739  -0.315  1.00  0.00           C  
HETATM   21  C17 UNL     1       0.447   0.322  -0.002  1.00  0.00           C  
HETATM   22  C18 UNL     1      -2.855   2.043   0.547  1.00  0.00           C  
HETATM   23  C19 UNL     1      -3.742   0.924   0.146  1.00  0.00           C  
HETATM   24  N1  UNL     1      -3.114  -0.382   0.183  1.00  0.00           N1+
HETATM   25  C20 UNL     1      -4.012  -1.366  -0.350  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.812  -0.718   1.545  1.00  0.00           C  
HETATM   27  H1  UNL     1       5.146  -2.287   0.629  1.00  0.00           H  
HETATM   28  H2  UNL     1       6.029  -2.310  -0.914  1.00  0.00           H  
HETATM   29  H3  UNL     1       4.890  -0.921  -0.532  1.00  0.00           H  
HETATM   30  H4  UNL     1       2.936  -0.666  -0.088  1.00  0.00           H  
HETATM   31  H5  UNL     1      -0.282  -3.731  -1.994  1.00  0.00           H  
HETATM   32  H6  UNL     1       1.541  -5.295  -2.455  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.943  -2.378  -0.480  1.00  0.00           H  
HETATM   34  H8  UNL     1      -1.889  -1.772  -2.186  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.304   0.325  -1.558  1.00  0.00           H  
HETATM   36  H10 UNL     1      -0.908   3.543   1.595  1.00  0.00           H  
HETATM   37  H11 UNL     1       0.817   5.207   1.657  1.00  0.00           H  
HETATM   38  H12 UNL     1       0.574   4.356   3.211  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.192   4.973   2.751  1.00  0.00           H  
HETATM   40  H14 UNL     1       3.397   2.823  -0.133  1.00  0.00           H  
HETATM   41  H15 UNL     1       4.552   1.470   0.000  1.00  0.00           H  
HETATM   42  H16 UNL     1       3.314   1.415  -1.333  1.00  0.00           H  
HETATM   43  H17 UNL     1      -3.101   2.363   1.593  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.087   2.918  -0.089  1.00  0.00           H  
HETATM   45  H19 UNL     1      -4.184   1.056  -0.874  1.00  0.00           H  
HETATM   46  H20 UNL     1      -4.623   0.894   0.829  1.00  0.00           H  
HETATM   47  H21 UNL     1      -3.902  -2.300   0.238  1.00  0.00           H  
HETATM   48  H22 UNL     1      -3.795  -1.641  -1.409  1.00  0.00           H  
HETATM   49  H23 UNL     1      -5.091  -1.067  -0.216  1.00  0.00           H  
HETATM   50  H24 UNL     1      -1.910  -0.237   1.928  1.00  0.00           H  
HETATM   51  H25 UNL     1      -2.813  -1.828   1.703  1.00  0.00           H  
HETATM   52  H26 UNL     1      -3.674  -0.347   2.175  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   21
CONECT    6    7   10
CONECT    7    8    8   31
CONECT    8    9
CONECT    9   32
CONECT   10   11   33   34
CONECT   11   12   24   35
CONECT   12   13   13   21
CONECT   13   14   22
CONECT   14   15   15   36
CONECT   15   16   18
CONECT   16   17
CONECT   17   37   38   39
CONECT   18   19   21   21
CONECT   19   20
CONECT   20   40   41   42
CONECT   22   23   43   44
CONECT   23   24   45   46
CONECT   24   25   26
CONECT   25   47   48   49
CONECT   26   50   51   52
END

HMDB0033356
     RDKit          3D
Xanthoplanine
 52 55  0  0  0  0  0  0  0  0999 V2000
    5.0408   -2.0180   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -2.8014   -0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -2.5338   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235   -1.2967   -0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8855   -0.9662   -0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354   -1.8396   -1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4525   -3.0681   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -3.4043   -1.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -4.6478   -2.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824   -1.5867   -1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9332   -0.2862   -0.6659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    0.5639   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.7331    0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.6139    1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    2.3817    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6703    3.2849    1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768    4.4745    2.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    1.2062    0.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620    1.0672    0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    1.7388   -0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.3220   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    2.0434    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7425    0.9235    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -0.3818    0.1828 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.0121   -1.3662   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8120   -0.7183    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -2.2866    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -2.3102   -0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -0.9214   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362   -0.6658   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820   -3.7309   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -5.2954   -2.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426   -2.3784   -0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895   -1.7723   -2.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040    0.3249   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    3.5432    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168    5.2069    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5742    4.3556    3.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    4.9733    2.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    2.8226   -0.1332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    1.4700    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    1.4149   -1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    2.3626    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0865    2.9184   -0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842    1.0561   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.8937    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019   -2.2995    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -1.6411   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908   -1.0670   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.2365    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135   -1.8282    1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6737   -0.3470    2.1748 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
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 13 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
  8  3  1  0
 24 11  1  0
 21  5  1  0
 21 12  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  7 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 14 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 20 40  1  0
 20 41  1  0
 20 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 26 52  1  0
M  CHG  1  24   1
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Xanthoplanine	HMDB

Chemical Formula

C₂₁H₂₆NO₄

Average Molecular Weight

356.4354

Monoisotopic Molecular Weight

356.186183325

IUPAC Name

5-hydroxy-4,15,16-trimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-10-ium

Traditional Name

5-hydroxy-4,15,16-trimethoxy-10,10-dimethyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaen-10-ium

CAS Registry Number

6872-88-4

SMILES

COC1=C(O)C=C2CC3C4=C(C(OC)=C(OC)C=C4CC[N+]3(C)C)C2=C1

InChI Identifier

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

InChI Key

FGUCOPALAZXICJ-UHFFFAOYSA-O

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

Not Available

Substituents

Not Available

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033356)
Cytoplasm (HMDB: HMDB0033356)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033356)

Source

Exogenous

Food

Food (HMDB: HMDB0033356)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0033356)

Not Available

Nutrient (HMDB: HMDB0033356)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	207 - 209 °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	0.0012 g/L	ALOGPS
logP	0.8	ALOGPS
logP	-1.2	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	7.1	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.92 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.31 m³·mol⁻¹	ChemAxon
Polarizability	39.79 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	185.097	31661259
DarkChem	[M-H]-	185.052	31661259
DeepCCS	[M+H]+	190.708	30932474
DeepCCS	[M-H]-	188.027	30932474
DeepCCS	[M-2H]-	222.642	30932474
DeepCCS	[M+Na]+	198.426	30932474
AllCCS	[M+H]+	184.1	32859911
AllCCS	[M+H-H2O]+	181.3	32859911
AllCCS	[M+NH4]+	186.7	32859911
AllCCS	[M+Na]+	187.5	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	194.9	32859911
AllCCS	[M+HCOO]-	195.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Xanthoplanine	COC1=C(O)C=C2CC3C4=C(C(OC)=C(OC)C=C4CC[N+]3(C)C)C2=C1	4287.3	Standard polar	33892256
Xanthoplanine	COC1=C(O)C=C2CC3C4=C(C(OC)=C(OC)C=C4CC[N+]3(C)C)C2=C1	2533.5	Standard non polar	33892256
Xanthoplanine	COC1=C(O)C=C2CC3C4=C(C(OC)=C(OC)C=C4CC[N+]3(C)C)C2=C1	2916.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Xanthoplanine,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)CC1C3=C(C=C(OC)C(OC)=C23)CC[N+]1(C)C	2876.7	Semi standard non polar	33892256
Xanthoplanine,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)CC1C3=C(C=C(OC)C(OC)=C23)CC[N+]1(C)C	3090.9	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 - Xanthoplanine GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dm-0059000000-ed10d7d3ace3fb12f1ef	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthoplanine GC-MS (1 TMS) - 70eV, Positive	splash10-03e9-1019400000-2038dcbeb0a02ced68f3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Xanthoplanine 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 - Xanthoplanine 10V, Positive-QTOF	splash10-0a4i-0009000000-46ab60beb28e30448d52	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoplanine 20V, Positive-QTOF	splash10-06vi-0039000000-9cb5c8b800d60f13465d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoplanine 40V, Positive-QTOF	splash10-02ai-0391000000-853a42bfdd91e96a1800	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoplanine 10V, Positive-QTOF	splash10-0a4i-0009000000-f75a89c806438ef55160	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoplanine 20V, Positive-QTOF	splash10-0a4i-0009000000-5447ea9e08c504ac62b9	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Xanthoplanine 40V, Positive-QTOF	splash10-05be-0098000000-139d2b67098e67c6b883	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB011384

KNApSAcK ID

C00027170

Chemspider ID

4474684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5315336

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 Xanthoplanine (HMDB0033356)

MOL for HMDB0033356 (Xanthoplanine)

3D MOL for HMDB0033356 (Xanthoplanine)

3D SDF for HMDB0033356 (Xanthoplanine)

3D-SDF for HMDB0033356 (Xanthoplanine)

PDB for HMDB0033356 (Xanthoplanine)

3D PDB for HMDB0033356 (Xanthoplanine)

SMILES for HMDB0033356 (Xanthoplanine)

INCHI for HMDB0033356 (Xanthoplanine)

Structure for HMDB0033356 (Xanthoplanine)

3D Structure for HMDB0033356 (Xanthoplanine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra