Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:15:37 UTC

Update Date

2022-03-07 02:53:44 UTC

HMDB ID

HMDB0033522

Secondary Accession Numbers

HMDB33522

Metabolite Identification

Common Name

Oxopurpureine

Description

Oxopurpureine 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. Oxopurpureine is a strong basic compound (based on its pKa). Outside of the human body, oxopurpureine has been detected, but not quantified in, beverages and fruits. This could make oxopurpureine a potential biomarker for the consumption of these foods.

Structure

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


  Mrv0541 05061307102D          

 28 31  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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    2.0625    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    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
    1.4289    0.0000    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
    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
    0.7145   -0.4125    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  1  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0033522
     RDKit          3D
Oxopurpureine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -5.4852    2.9602    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    1.6425   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    1.2842   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    2.2495    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.9316    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.6141    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -0.3192   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.0190   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -1.0255   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -2.3597   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.2715    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.0046   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.1070   -0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.9999    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.2926   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -2.5515   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -3.5396    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -0.2807   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -0.5566   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -0.5075   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.0107    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    2.0082    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    3.2833    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    3.5396    0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    2.5988    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.3028    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    2.9596    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    4.1375    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863    2.9577    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    3.6741   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930    3.2947    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    3.2849    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.3104   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -2.8210    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -2.9196   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -2.4030   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -3.1310    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -2.5380    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -4.0074    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -3.7231    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -4.4913    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -3.3188    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.4094   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -1.3612   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.5903   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.7076    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    4.0559    0.8398 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  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  8  3  1  0
 26 11  1  0
 27  5  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
M  END


  Mrv0541 05061307102D          

 28 31  0  0  0  0            999 V2000
    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
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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    2.0625    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    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
    1.4289    0.0000    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
    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
    0.7145   -0.4125    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22  7  1  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24  1  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  1  0  0  0  0
 25 14  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 27  4  1  0  0  0  0
 27 20  1  0  0  0  0
 28  5  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033522

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C2C(=C1)C(=O)C1=NC=CC3=C1C2=C(OC)C(OC)=C3OC

> <INCHI_IDENTIFIER>
InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3

> <INCHI_KEY>
AZTLZBDEFBJZQG-UHFFFAOYSA-N

> <FORMULA>
C21H19NO6

> <MOLECULAR_WEIGHT>
381.3787

> <EXACT_MASS>
381.121237345

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.41637178586942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.4758767263333334

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.015127545422269

> <JCHEM_POLAR_SURFACE_AREA>
76.11000000000001

> <JCHEM_REFRACTIVITY>
101.94899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033522
     RDKit          3D
Oxopurpureine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -5.4852    2.9602    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    1.6425   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    1.2842   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    2.2495    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.9316    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.6141    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -0.3192   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.0190   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -1.0255   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -2.3597   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.2715    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.0046   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.1070   -0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.9999    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.2926   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -2.5515   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -3.5396    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -0.2807   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -0.5566   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -0.5075   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.0107    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    2.0082    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    3.2833    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    3.5396    0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    2.5988    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.3028    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    2.9596    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    4.1375    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863    2.9577    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    3.6741   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930    3.2947    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    3.2849    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.3104   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -2.8210    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -2.9196   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -2.4030   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -3.1310    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -2.5380    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -4.0074    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -3.7231    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -4.4913    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -3.3188    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.4094   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -1.3612   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.5903   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.7076    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    4.0559    0.8398 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  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  8  3  1  0
 26 11  1  0
 27  5  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  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      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   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       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   4.620   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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   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       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   0.000   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       4.001  -0.770   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       1.334  -0.770   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
HETATM   28  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6    7   10                                                       
CONECT    7    6   22                                                       
CONECT    8   11   13                                                       
CONECT    9   12   14                                                       
CONECT   10    6   15   19                                                  
CONECT   11    8   12   16                                                  
CONECT   12    9   11   18                                                  
CONECT   13    8   14   24                                                  
CONECT   14    9   13   25                                                  
CONECT   15   10   16   17                                                  
CONECT   16   11   15   20                                                  
CONECT   17   15   18   22                                                  
CONECT   18   12   17   23                                                  
CONECT   19   10   21   26                                                  
CONECT   20   16   21   27                                                  
CONECT   21   19   20   28                                                  
CONECT   22    7   17                                                       
CONECT   23   18                                                            
CONECT   24    1   13                                                       
CONECT   25    2   14                                                       
CONECT   26    3   19                                                       
CONECT   27    4   20                                                       
CONECT   28    5   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

COMPND    HMDB0033522
HETATM    1  C1  UNL     1      -5.485   2.960   0.196  1.00  0.00           C  
HETATM    2  O1  UNL     1      -5.090   1.642  -0.048  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.742   1.284  -0.024  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.819   2.249   0.242  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.476   1.932   0.276  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.060   0.614   0.037  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.028  -0.319  -0.230  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.403  -0.019  -0.269  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.275  -1.025  -0.541  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.996  -2.360  -0.798  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.370   0.271   0.027  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.788  -1.005  -0.199  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.019  -2.107  -0.393  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.257  -3.000   0.736  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.160  -1.293  -0.226  1.00  0.00           C  
HETATM   16  O4  UNL     1       2.643  -2.552  -0.454  1.00  0.00           O  
HETATM   17  C13 UNL     1       2.971  -3.540   0.461  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.069  -0.281  -0.016  1.00  0.00           C  
HETATM   19  O5  UNL     1       4.415  -0.557  -0.041  1.00  0.00           O  
HETATM   20  C15 UNL     1       5.230  -0.508  -1.174  1.00  0.00           C  
HETATM   21  C16 UNL     1       2.663   1.011   0.220  1.00  0.00           C  
HETATM   22  C17 UNL     1       3.591   2.008   0.436  1.00  0.00           C  
HETATM   23  C18 UNL     1       3.179   3.283   0.673  1.00  0.00           C  
HETATM   24  N1  UNL     1       1.869   3.540   0.691  1.00  0.00           N  
HETATM   25  C19 UNL     1       0.923   2.599   0.486  1.00  0.00           C  
HETATM   26  C20 UNL     1       1.305   1.303   0.245  1.00  0.00           C  
HETATM   27  C21 UNL     1      -0.477   2.960   0.510  1.00  0.00           C  
HETATM   28  O6  UNL     1      -0.862   4.137   0.727  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.586   2.958   0.296  1.00  0.00           H  
HETATM   30  H2  UNL     1      -5.196   3.674  -0.579  1.00  0.00           H  
HETATM   31  H3  UNL     1      -4.993   3.295   1.152  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.083   3.285   0.436  1.00  0.00           H  
HETATM   33  H5  UNL     1      -1.774  -1.310  -0.485  1.00  0.00           H  
HETATM   34  H6  UNL     1      -3.628  -2.821   0.142  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.857  -2.920  -1.225  1.00  0.00           H  
HETATM   36  H8  UNL     1      -3.137  -2.403  -1.518  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.347  -3.131   0.792  1.00  0.00           H  
HETATM   38  H10 UNL     1       0.085  -2.538   1.664  1.00  0.00           H  
HETATM   39  H11 UNL     1       0.157  -4.007   0.530  1.00  0.00           H  
HETATM   40  H12 UNL     1       4.074  -3.723   0.407  1.00  0.00           H  
HETATM   41  H13 UNL     1       2.491  -4.491   0.122  1.00  0.00           H  
HETATM   42  H14 UNL     1       2.662  -3.319   1.503  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.831   0.409  -1.226  1.00  0.00           H  
HETATM   44  H16 UNL     1       5.958  -1.361  -1.098  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.600  -0.590  -2.085  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.637   1.708   0.402  1.00  0.00           H  
HETATM   47  H19 UNL     1       3.919   4.056   0.840  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   32
CONECT    5    6    6   27
CONECT    6    7   11
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   10
CONECT   10   34   35   36
CONECT   11   12   12   26
CONECT   12   13   15
CONECT   13   14
CONECT   14   37   38   39
CONECT   15   16   18   18
CONECT   16   17
CONECT   17   40   41   42
CONECT   18   19   21
CONECT   19   20
CONECT   20   43   44   45
CONECT   21   22   22   26
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   28
END

HMDB0033522
     RDKit          3D
Oxopurpureine
 47 50  0  0  0  0  0  0  0  0999 V2000
   -5.4852    2.9602    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0900    1.6425   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7419    1.2842   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193    2.2495    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4760    1.9316    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601    0.6141    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0280   -0.3192   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.0190   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754   -1.0255   -0.5411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -2.3597   -0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.2715    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7879   -1.0046   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -2.1070   -0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.9999    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1602   -1.2926   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6433   -2.5515   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9713   -3.5396    0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0688   -0.2807   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4147   -0.5566   -0.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2303   -0.5075   -1.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    1.0107    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5906    2.0082    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    3.2833    0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    3.5396    0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9234    2.5988    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.3028    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765    2.9596    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    4.1375    0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5863    2.9577    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956    3.6741   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930    3.2947    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833    3.2849    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -1.3104   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -2.8210    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8571   -2.9196   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1366   -2.4030   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3467   -3.1310    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -2.5380    1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -4.0074    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -3.7231    0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910   -4.4913    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624   -3.3188    1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306    0.4094   -1.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9581   -1.3612   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.5903   -2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6373    1.7076    0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    4.0559    0.8398 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  1  0
 18 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
  8  3  1  0
 26 11  1  0
 27  5  1  0
 26 21  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 17 41  1  0
 17 42  1  0
 20 43  1  0
 20 44  1  0
 20 45  1  0
 22 46  1  0
 23 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,3,9,10-Pentamethoxy-7H-dibenzo[de,g]quinolin-7-one, 9ci	HMDB
1,2,3,9,10-Pentamethoxyoxoaporphine	HMDB
Oxopurpureine	MeSH

Chemical Formula

C₂₁H₁₉NO₆

Average Molecular Weight

381.3787

Monoisotopic Molecular Weight

381.121237345

IUPAC Name

4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

Traditional Name

4,5,14,15,16-pentamethoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

CAS Registry Number

32845-27-5

SMILES

COC1=C(OC)C=C2C(=C1)C(=O)C1=NC=CC3=C1C2=C(OC)C(OC)=C3OC

InChI Identifier

InChI=1S/C21H19NO6/c1-24-13-8-11-12(9-14(13)25-2)18(23)17-15-10(6-7-22-17)19(26-3)21(28-5)20(27-4)16(11)15/h6-9H,1-5H3

InChI Key

AZTLZBDEFBJZQG-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Aporphines

Sub Class

Not Available

Direct Parent

Aporphines

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0033522)
Cytoplasm (HMDB: HMDB0033522)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0033522)

Source

Exogenous

Food

Food (HMDB: HMDB0033522)

Fruit

Fruits (FooDB: FOOD00871)

Beverage

Beverages (FooDB: FOOD00870)

Endogenous

Plant

Plant (HMDB: HMDB0033522)

Not Available

Nutrient (HMDB: HMDB0033522)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	198 - 202 °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	0.16 g/L	ALOGPS
logP	2.46	ALOGPS
logP	2.48	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	3.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	76.11 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	101.95 m³·mol⁻¹	ChemAxon
Polarizability	39.42 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]+	188.834	31661259
DarkChem	[M-H]-	185.767	31661259
DeepCCS	[M+H]+	186.961	30932474
DeepCCS	[M-H]-	184.603	30932474
DeepCCS	[M-2H]-	218.489	30932474
DeepCCS	[M+Na]+	193.689	30932474
AllCCS	[M+H]+	188.8	32859911
AllCCS	[M+H-H2O]+	185.9	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.3	32859911
AllCCS	[M-H]-	195.3	32859911
AllCCS	[M+Na-2H]-	195.0	32859911
AllCCS	[M+HCOO]-	194.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxopurpureine	COC1=C(OC)C=C2C(=C1)C(=O)C1=NC=CC3=C1C2=C(OC)C(OC)=C3OC	3979.4	Standard polar	33892256
Oxopurpureine	COC1=C(OC)C=C2C(=C1)C(=O)C1=NC=CC3=C1C2=C(OC)C(OC)=C3OC	3229.1	Standard non polar	33892256
Oxopurpureine	COC1=C(OC)C=C2C(=C1)C(=O)C1=NC=CC3=C1C2=C(OC)C(OC)=C3OC	3336.7	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 - Oxopurpureine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uxs-0129000000-8b465e7c87c7290b1d14	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxopurpureine 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 - Oxopurpureine 10V, Positive-QTOF	splash10-001i-0009000000-9e34a5a6937355ffa1ca	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 20V, Positive-QTOF	splash10-001i-0009000000-82fa63d66ff89bf07766	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 40V, Positive-QTOF	splash10-0udi-0019000000-ea33ac2554202145bd69	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 10V, Negative-QTOF	splash10-001i-0009000000-19ad7116724e6ca97b9e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 20V, Negative-QTOF	splash10-001i-0009000000-298b39d064db370bcbd4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 40V, Negative-QTOF	splash10-00dl-0039000000-ed6730a3385e0ad9447f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 10V, Positive-QTOF	splash10-001i-0009000000-7aac5751c1635bab04d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 20V, Positive-QTOF	splash10-001i-0009000000-7aac5751c1635bab04d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 40V, Positive-QTOF	splash10-0uds-0079000000-3b5254ab6c8fcf9d639a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 10V, Negative-QTOF	splash10-001i-0009000000-28c5d0cc24d95f1915e7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 20V, Negative-QTOF	splash10-001i-0009000000-add968054960406a7bf6	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxopurpureine 40V, Negative-QTOF	splash10-00di-0029000000-996d3fc3d631b22181c6	2021-09-24	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

FDB011578

KNApSAcK ID

C00027459

Chemspider ID

251181

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

284998

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 Oxopurpureine (HMDB0033522)

MOL for HMDB0033522 (Oxopurpureine)

3D MOL for HMDB0033522 (Oxopurpureine)

3D SDF for HMDB0033522 (Oxopurpureine)

3D-SDF for HMDB0033522 (Oxopurpureine)

PDB for HMDB0033522 (Oxopurpureine)

3D PDB for HMDB0033522 (Oxopurpureine)

SMILES for HMDB0033522 (Oxopurpureine)

INCHI for HMDB0033522 (Oxopurpureine)

Structure for HMDB0033522 (Oxopurpureine)

3D Structure for HMDB0033522 (Oxopurpureine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra