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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:15 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030171

Secondary Accession Numbers

HMDB30171

Metabolite Identification

Common Name

N-Methyl-14-O-demethylepiporphyroxine

Description

N-Methyl-14-O-demethylepiporphyroxine, also known as glycerol tri-a-eleostearate or tri-a-eleostearoylglycerol, belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal. Based on a literature review very few articles have been published on N-Methyl-14-O-demethylepiporphyroxine.

Structure

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


  Mrv0541 05061305032D          

 27 31  0  0  0  0            999 V2000
    6.9136    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    0.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  6  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
M  END

HMDB0030171
     RDKit          3D
N-Methyl-14-O-demethylepiporphyroxine
 48 52  0  0  0  0  0  0  0  0999 V2000
    6.5557   -0.2270   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.7654   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    0.5917   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.5937   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.6569   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.4424   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.6353   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.7260   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    2.9337   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    0.5571   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -0.2663   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.0907   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.2933   -2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.4070   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    0.5183    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.9752    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    1.3420    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    1.2244    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.7631   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    0.7542   -1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.6636   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    1.4911    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.1343    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -1.3103    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.6948    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.7863    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.0234   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.2049   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -0.7652   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -0.9555    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -1.4452   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.5300   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    2.9905   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    1.6104   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    0.6363   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.7312   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.0821    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    1.7031    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.3896   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    1.0422   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    0.6188    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -2.7757    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -1.4791    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -1.0998    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.9933    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.6837    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -2.6287    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.4535   -0.8357 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  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8  3  1  0
 23 10  1  0
 27  5  1  0
 19 14  1  0
 22 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
M  END


  Mrv0541 05061305032D          

 27 31  0  0  0  0            999 V2000
    6.9136    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0119    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906    2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9560    1.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    0.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    1.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5979    1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8334    1.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2125    0.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2980    1.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742    1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5278    2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9182   -0.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2621   -0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0198    0.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    0.3139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 14  4  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  2  0  0  0  0
 19 16  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  6  1  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 25 14  1  0  0  0  0
 26  9  1  0  0  0  0
 26 19  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030171

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=C2C3OC(O)C4=C(C=CC5=C4OCO5)C3N(C)CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3

> <INCHI_KEY>
DPRSKEMBOBQDJV-UHFFFAOYSA-N

> <FORMULA>
C20H21NO6

> <MOLECULAR_WEIGHT>
371.3838

> <EXACT_MASS>
371.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.794430350793974

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
2.300563078333334

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.286823268258372

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.061646499350317

> <JCHEM_PKA_STRONGEST_BASIC>
5.9095824747093815

> <JCHEM_POLAR_SURFACE_AREA>
80.62000000000002

> <JCHEM_REFRACTIVITY>
96.7023

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030171
     RDKit          3D
N-Methyl-14-O-demethylepiporphyroxine
 48 52  0  0  0  0  0  0  0  0999 V2000
    6.5557   -0.2270   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.7654   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    0.5917   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.5937   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.6569   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.4424   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.6353   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.7260   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    2.9337   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    0.5571   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -0.2663   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.0907   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.2933   -2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.4070   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    0.5183    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.9752    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    1.3420    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    1.2244    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.7631   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    0.7542   -1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.6636   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    1.4911    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.1343    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -1.3103    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.6948    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.7863    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.0234   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.2049   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -0.7652   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -0.9555    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -1.4452   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.5300   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    2.9905   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    1.6104   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    0.6363   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.7312   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.0821    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    1.7031    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.3896   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    1.0422   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    0.6188    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -2.7757    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -1.4791    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -1.0998    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.9933    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.6837    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -2.6287    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.4535   -0.8357 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  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8  3  1  0
 23 10  1  0
 27  5  1  0
 19 14  1  0
 22 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  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      12.905   5.749   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.049  -0.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.201   4.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.667   4.218   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.822   4.561   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.476   5.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.585   2.725   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.528   0.432   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.532   0.822   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.078   3.042   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.089   3.101   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.049   1.896   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.035   0.115   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.022   2.819   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      19.063   1.261   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.445   1.702   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.623   3.242   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.512   1.985   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.911   1.561   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.334   0.445   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      14.052   4.721   0.000  0.00  0.00           N+0
HETATM   22  O   UNK     0      18.514  -1.349   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      11.689  -0.954   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      20.570   0.944   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       7.552   2.362   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.990   0.327   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      13.867   0.586   0.000  0.00  0.00           O+0
CONECT    1   21                                                            
CONECT    2   24                                                            
CONECT    3    4   11                                                       
CONECT    4    3   14                                                       
CONECT    5    6   10                                                       
CONECT    6    5   21                                                       
CONECT    7   10   15                                                       
CONECT    8   12   13                                                       
CONECT    9   25   26                                                       
CONECT   10    5    7   12                                                  
CONECT   11    3   16   17                                                  
CONECT   12    8   10   18                                                  
CONECT   13    8   15   22                                                  
CONECT   14    4   19   25                                                  
CONECT   15    7   13   24                                                  
CONECT   16   11   19   20                                                  
CONECT   17   11   18   21                                                  
CONECT   18   12   17   27                                                  
CONECT   19   14   16   26                                                  
CONECT   20   16   23   27                                                  
CONECT   21    1    6   17                                                  
CONECT   22   13                                                            
CONECT   23   20                                                            
CONECT   24    2   15                                                       
CONECT   25    9   14                                                       
CONECT   26    9   19                                                       
CONECT   27   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0030171
HETATM    1  C1  UNL     1       6.556  -0.227  -0.696  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.603   0.765  -0.943  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.230   0.592  -0.848  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.633  -0.594  -0.496  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.260  -0.657  -0.432  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.481   0.442  -0.715  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.071   1.635  -1.069  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.463   1.726  -1.141  1.00  0.00           C  
HETATM    9  O2  UNL     1       4.042   2.934  -1.500  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.032   0.557  -0.699  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.585  -0.266  -1.607  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.932  -0.091  -1.748  1.00  0.00           C  
HETATM   13  O4  UNL     1      -2.513  -1.293  -2.156  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.589   0.407  -0.496  1.00  0.00           C  
HETATM   15  C11 UNL     1      -1.902   0.518   0.679  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.531   0.975   1.797  1.00  0.00           C  
HETATM   17  C13 UNL     1      -3.887   1.342   1.781  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.568   1.224   0.587  1.00  0.00           C  
HETATM   19  C15 UNL     1      -3.943   0.763  -0.553  1.00  0.00           C  
HETATM   20  O5  UNL     1      -4.874   0.754  -1.587  1.00  0.00           O  
HETATM   21  C16 UNL     1      -6.133   0.664  -0.910  1.00  0.00           C  
HETATM   22  O6  UNL     1      -5.894   1.491   0.210  1.00  0.00           O  
HETATM   23  C17 UNL     1      -0.488   0.134   0.686  1.00  0.00           C  
HETATM   24  N1  UNL     1      -0.423  -1.310   0.824  1.00  0.00           N  
HETATM   25  C18 UNL     1      -1.336  -1.695   1.880  1.00  0.00           C  
HETATM   26  C19 UNL     1       0.885  -1.786   1.188  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.764  -2.023  -0.032  1.00  0.00           C  
HETATM   28  H1  UNL     1       7.526   0.205  -0.314  1.00  0.00           H  
HETATM   29  H2  UNL     1       6.753  -0.765  -1.647  1.00  0.00           H  
HETATM   30  H3  UNL     1       6.194  -0.956   0.067  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.248  -1.445  -0.277  1.00  0.00           H  
HETATM   32  H5  UNL     1       1.512   2.530  -1.302  1.00  0.00           H  
HETATM   33  H6  UNL     1       5.032   2.990  -1.549  1.00  0.00           H  
HETATM   34  H7  UNL     1      -0.314   1.610  -0.866  1.00  0.00           H  
HETATM   35  H8  UNL     1      -2.124   0.636  -2.575  1.00  0.00           H  
HETATM   36  H9  UNL     1      -3.012  -1.731  -1.430  1.00  0.00           H  
HETATM   37  H10 UNL     1      -2.030   1.082   2.753  1.00  0.00           H  
HETATM   38  H11 UNL     1      -4.406   1.703   2.639  1.00  0.00           H  
HETATM   39  H12 UNL     1      -6.273  -0.390  -0.590  1.00  0.00           H  
HETATM   40  H13 UNL     1      -6.955   1.042  -1.546  1.00  0.00           H  
HETATM   41  H14 UNL     1       0.117   0.619   1.463  1.00  0.00           H  
HETATM   42  H15 UNL     1      -1.258  -2.776   2.112  1.00  0.00           H  
HETATM   43  H16 UNL     1      -2.382  -1.479   1.669  1.00  0.00           H  
HETATM   44  H17 UNL     1      -1.037  -1.100   2.779  1.00  0.00           H  
HETATM   45  H18 UNL     1       1.378  -0.993   1.787  1.00  0.00           H  
HETATM   46  H19 UNL     1       0.829  -2.684   1.832  1.00  0.00           H  
HETATM   47  H20 UNL     1       2.615  -2.629   0.278  1.00  0.00           H  
HETATM   48  H21 UNL     1       1.166  -2.454  -0.836  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   31
CONECT    5    6    6   27
CONECT    6    7   10
CONECT    7    8    8   32
CONECT    8    9
CONECT    9   33
CONECT   10   11   23   34
CONECT   11   12
CONECT   12   13   14   35
CONECT   13   36
CONECT   14   15   15   19
CONECT   15   16   23
CONECT   16   17   17   37
CONECT   17   18   38
CONECT   18   19   19   22
CONECT   19   20
CONECT   20   21
CONECT   21   22   39   40
CONECT   23   24   41
CONECT   24   25   26
CONECT   25   42   43   44
CONECT   26   27   45   46
CONECT   27   47   48
END

HMDB0030171
     RDKit          3D
N-Methyl-14-O-demethylepiporphyroxine
 48 52  0  0  0  0  0  0  0  0999 V2000
    6.5557   -0.2270   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    0.7654   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2295    0.5917   -0.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.5937   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.6569   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812    0.4424   -0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705    1.6353   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.7260   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    2.9337   -1.4997 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    0.5571   -0.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -0.2663   -1.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -0.0907   -1.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -1.2933   -2.1560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890    0.4070   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023    0.5183    0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308    0.9752    1.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8865    1.3420    1.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5684    1.2244    0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431    0.7631   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8737    0.7542   -1.5871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1333    0.6636   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8937    1.4911    0.2103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    0.1343    0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -1.3103    0.8237 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -1.6948    1.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852   -1.7863    1.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642   -2.0234   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.2049   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -0.7652   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1942   -0.9555    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2481   -1.4452   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    2.5300   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    2.9905   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    1.6104   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1236    0.6363   -2.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124   -1.7312   -1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0298    1.0821    2.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    1.7031    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2730   -0.3896   -0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9551    1.0422   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    0.6188    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -2.7757    2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3819   -1.4791    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0368   -1.0998    2.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -0.9933    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -2.6837    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6145   -2.6287    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1656   -2.4535   -0.8357 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  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 15 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
  8  3  1  0
 23 10  1  0
 27  5  1  0
 19 14  1  0
 22 18  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  7 32  1  0
  9 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 16 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 23 41  1  0
 25 42  1  0
 25 43  1  0
 25 44  1  0
 26 45  1  0
 26 46  1  0
 27 47  1  0
 27 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glycerol tri-a-eleostearate	HMDB
Tri-a-eleostearoylglycerol	HMDB
Alkaloid a4	HMDB

Chemical Formula

C₂₀H₂₁NO₆

Average Molecular Weight

371.3838

Monoisotopic Molecular Weight

371.136887409

IUPAC Name

17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol

Traditional Name

17-methoxy-22-methyl-6,8,12-trioxa-22-azapentacyclo[11.9.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]docosa-2(10),3,5(9),14,16,18-hexaene-11,16-diol

CAS Registry Number

18361-67-6

SMILES

COC1=C(O)C=C2C3OC(O)C4=C(C=CC5=C4OCO5)C3N(C)CCC2=C1

InChI Identifier

InChI=1S/C20H21NO6/c1-21-6-5-10-7-15(24-2)13(22)8-12(10)18-17(21)11-3-4-14-19(26-9-25-14)16(11)20(23)27-18/h3-4,7-8,17-18,20,22-23H,5-6,9H2,1-2H3

InChI Key

DPRSKEMBOBQDJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as rhoeadine alkaloids. These are alkaloids with a structure based on rhoeadine. They usually contain a benzazepine system fused with a six-membered hemiacetal or acetal.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Rhoeadine alkaloids

Sub Class

Not Available

Direct Parent

Rhoeadine alkaloids

Alternative Parents

Substituents

Rhoeadine-skeleton
Benzazepine
Benzopyran
Isochromane
2-benzopyran
Benzodioxole
Anisole
Alkyl aryl ether
Aralkylamine
Azepine
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Tertiary aliphatic amine
Hemiacetal
Tertiary amine
Azacycle
Ether
Oxacycle
Acetal
Organoheterocyclic compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organopnictogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030171)
Cytoplasm (HMDB: HMDB0030171)

Source

Endogenous

Endogenous (HMDB: HMDB0030171)

Exogenous

Food

Food (HMDB: HMDB0030171)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	217 - 218 °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	1.37 g/L	ALOGPS
logP	1.66	ALOGPS
logP	2.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	5.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.62 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	96.7 m³·mol⁻¹	ChemAxon
Polarizability	38.79 Å³	ChemAxon
Number of Rings	5	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]+	182.108	31661259
DarkChem	[M-H]-	181.594	31661259
DeepCCS	[M+H]+	192.187	30932474
DeepCCS	[M-H]-	189.829	30932474
DeepCCS	[M-2H]-	224.033	30932474
DeepCCS	[M+Na]+	199.261	30932474
AllCCS	[M+H]+	189.1	32859911
AllCCS	[M+H-H2O]+	186.1	32859911
AllCCS	[M+NH4]+	191.8	32859911
AllCCS	[M+Na]+	192.6	32859911
AllCCS	[M-H]-	192.0	32859911
AllCCS	[M+Na-2H]-	191.7	32859911
AllCCS	[M+HCOO]-	191.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methyl-14-O-demethylepiporphyroxine	COC1=C(O)C=C2C3OC(O)C4=C(C=CC5=C4OCO5)C3N(C)CCC2=C1	4514.1	Standard polar	33892256
N-Methyl-14-O-demethylepiporphyroxine	COC1=C(O)C=C2C3OC(O)C4=C(C=CC5=C4OCO5)C3N(C)CCC2=C1	3012.3	Standard non polar	33892256
N-Methyl-14-O-demethylepiporphyroxine	COC1=C(O)C=C2C3OC(O)C4=C(C=CC5=C4OCO5)C3N(C)CCC2=C1	3159.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Methyl-14-O-demethylepiporphyroxine,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1OC(O)C3=C(C=CC4=C3OCO4)C1N(C)CC2	3226.2	Semi standard non polar	33892256
N-Methyl-14-O-demethylepiporphyroxine,1TMS,isomer #2	COC1=CC2=C(C=C1O)C1OC(O[Si](C)(C)C)C3=C(C=CC4=C3OCO4)C1N(C)CC2	3185.6	Semi standard non polar	33892256
N-Methyl-14-O-demethylepiporphyroxine,2TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1OC(O[Si](C)(C)C)C3=C(C=CC4=C3OCO4)C1N(C)CC2	3185.7	Semi standard non polar	33892256
N-Methyl-14-O-demethylepiporphyroxine,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1OC(O)C3=C(C=CC4=C3OCO4)C1N(C)CC2	3459.2	Semi standard non polar	33892256
N-Methyl-14-O-demethylepiporphyroxine,1TBDMS,isomer #2	COC1=CC2=C(C=C1O)C1OC(O[Si](C)(C)C(C)(C)C)C3=C(C=CC4=C3OCO4)C1N(C)CC2	3431.0	Semi standard non polar	33892256
N-Methyl-14-O-demethylepiporphyroxine,2TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1OC(O[Si](C)(C)C(C)(C)C)C3=C(C=CC4=C3OCO4)C1N(C)CC2	3624.9	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 - N-Methyl-14-O-demethylepiporphyroxine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-0948000000-00e8f85ff31ddc53d034	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine GC-MS (2 TMS) - 70eV, Positive	splash10-0ufr-1090550000-f61af1feaa5b85f1f3d4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 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 - N-Methyl-14-O-demethylepiporphyroxine 10V, Positive-QTOF	splash10-00di-0009000000-3c5e15c1d773a911db1d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 20V, Positive-QTOF	splash10-0fk9-0009000000-890c6f3c12dce6a22d9a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 40V, Positive-QTOF	splash10-0udj-4922000000-82d8e09eb5fd784db729	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 10V, Negative-QTOF	splash10-00di-0019000000-93d4491b49d0c6ad72a4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 20V, Negative-QTOF	splash10-00di-0019000000-131e9b19e2ae65f8aaef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 40V, Negative-QTOF	splash10-01vp-6498000000-074f5481774e64813e0a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 10V, Positive-QTOF	splash10-00di-0009000000-e8c3c11ee0a59cbca6a2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 20V, Positive-QTOF	splash10-00di-0009000000-54572ca245f9fa254c42	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 40V, Positive-QTOF	splash10-00dl-0289000000-8e653a96f98872ff7ccf	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 10V, Negative-QTOF	splash10-00di-0009000000-75f594a97642babc547b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 20V, Negative-QTOF	splash10-00di-0009000000-b3bdaf6bdbcdb22e04aa	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methyl-14-O-demethylepiporphyroxine 40V, Negative-QTOF	splash10-0uxr-0019000000-656ebc7d7ef963ce220c	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

FDB001987

KNApSAcK ID

C00055112

Chemspider ID

35013155

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122376203

PDB ID

Not Available

ChEBI ID

175773

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 N-Methyl-14-O-demethylepiporphyroxine (HMDB0030171)

MOL for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

3D MOL for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

3D SDF for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

3D-SDF for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

PDB for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

3D PDB for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

SMILES for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

INCHI for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

Structure for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

3D Structure for HMDB0030171 (N-Methyl-14-O-demethylepiporphyroxine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra