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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:30:03 UTC

Update Date

2022-03-07 02:52:08 UTC

HMDB ID

HMDB0029376

Secondary Accession Numbers

HMDB29376

Metabolite Identification

Common Name

N-Methylporphyroxine

Description

N-Methylporphyroxine, also known as N-methylpapaverrubine D, 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. N-Methylporphyroxine is a very strong basic compound (based on its pKa). Alkaloid from Papaver somniferum (opium poppy).

Structure

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


  Mrv0541 05061304452D          

 28 32  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
    6.7383   -1.1846    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
   11.0198    0.5057    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
    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
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 21  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
M  END

HMDB0029376
     RDKit          3D
N-Methylporphyroxine
 51 55  0  0  0  0  0  0  0  0999 V2000
    6.6092   -0.1244   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -1.0364   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.9250   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    0.0483    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    0.2030    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.6626    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.6433   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.7915   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.7871   -1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.7097    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4505   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.7788   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -2.1589   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -2.6639   -2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -0.1476    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.4292    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.0128    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    0.9992    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    0.4300    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.1503   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.6476   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1212   -0.2835   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506    0.3047    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.4273    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.6520    0.3740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.5875    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.2864    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    1.3489    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -0.0432    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.8748   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4390   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.7529    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.3515   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -2.8602   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.6894    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.3789   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.4242   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -2.3948   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -3.7846   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    1.4482    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    1.4535    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    0.5180   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -1.1475   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    0.3431    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    2.9879    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.1410   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.4657   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    2.9085    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    2.9544    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.9163    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.9811    2.5470 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
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 24 10  1  0
 28  5  1  0
 20 15  1  0
 23 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  1  0
M  END


  Mrv0541 05061304452D          

 28 32  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
    6.7383   -1.1846    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
   11.0198    0.5057    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
    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
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 13  9  2  0  0  0  0
 13 11  1  0  0  0  0
 14  9  1  0  0  0  0
 15  5  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  2  0  0  0  0
 20 17  1  0  0  0  0
 21 17  1  0  0  0  0
 22  1  1  0  0  0  0
 22  7  1  0  0  0  0
 22 18  1  0  0  0  0
 23 14  1  0  0  0  0
 24  2  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  0  0  0  0
 25 21  1  0  0  0  0
 26 10  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029376

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3

> <INCHI_KEY>
NRJVOXUCVMTVSZ-UHFFFAOYSA-N

> <FORMULA>
C21H23NO6

> <MOLECULAR_WEIGHT>
385.4104

> <EXACT_MASS>
385.152537473

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.83830594746796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11,17-dimethoxy-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-hexaen-16-ol

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.9436895819999997

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.10265354266689

> <JCHEM_PKA_STRONGEST_BASIC>
6.175964522939163

> <JCHEM_POLAR_SURFACE_AREA>
69.62000000000002

> <JCHEM_REFRACTIVITY>
101.45349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,17-dimethoxy-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-hexaen-16-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029376
     RDKit          3D
N-Methylporphyroxine
 51 55  0  0  0  0  0  0  0  0999 V2000
    6.6092   -0.1244   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -1.0364   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.9250   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    0.0483    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    0.2030    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.6626    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.6433   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.7915   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.7871   -1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.7097    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4505   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.7788   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -2.1589   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -2.6639   -2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -0.1476    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.4292    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.0128    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    0.9992    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    0.4300    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.1503   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.6476   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1212   -0.2835   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506    0.3047    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.4273    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.6520    0.3740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.5875    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.2864    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    1.3489    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -0.0432    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.8748   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4390   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.7529    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.3515   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -2.8602   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.6894    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.3789   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.4242   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -2.3948   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -3.7846   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    1.4482    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    1.4535    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    0.5180   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -1.1475   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    0.3431    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    2.9879    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.1410   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.4657   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    2.9085    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    2.9544    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.9163    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.9811    2.5470 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
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 16 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
  8  3  1  0
 24 10  1  0
 28  5  1  0
 20 15  1  0
 23 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  7 33  1  0
  9 34  1  0
 10 35  1  0
 12 36  1  0
 14 37  1  0
 14 38  1  0
 14 39  1  0
 17 40  1  0
 18 41  1  0
 22 42  1  0
 22 43  1  0
 24 44  1  0
 26 45  1  0
 26 46  1  0
 26 47  1  0
 27 48  1  0
 27 49  1  0
 28 50  1  0
 28 51  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      12.578  -2.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.201   4.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.667   4.218   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.822   4.561   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.476   5.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.585   2.725   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.528   0.432   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.532   0.822   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.078   3.042   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.089   3.101   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.049   1.896   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      18.035   0.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.022   2.819   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      19.063   1.261   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.445   1.702   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.623   3.242   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.512   1.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.911   1.561   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.334   0.445   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      14.052   4.721   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0      18.514  -1.349   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      11.689  -0.954   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       7.552   2.362   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.990   0.327   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      13.867   0.586   0.000  0.00  0.00           O+0
CONECT    1   22                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5   12                                                       
CONECT    5    4   15                                                       
CONECT    6    7   11                                                       
CONECT    7    6   22                                                       
CONECT    8   11   16                                                       
CONECT    9   13   14                                                       
CONECT   10   26   27                                                       
CONECT   11    6    8   13                                                  
CONECT   12    4   17   18                                                  
CONECT   13    9   11   19                                                  
CONECT   14    9   16   23                                                  
CONECT   15    5   20   26                                                  
CONECT   16    8   14   24                                                  
CONECT   17   12   20   21                                                  
CONECT   18   12   19   22                                                  
CONECT   19   13   18   28                                                  
CONECT   20   15   17   27                                                  
CONECT   21   17   25   28                                                  
CONECT   22    1    7   18                                                  
CONECT   23   14                                                            
CONECT   24    2   16                                                       
CONECT   25    3   21                                                       
CONECT   26   10   15                                                       
CONECT   27   10   20                                                       
CONECT   28   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0029376
HETATM    1  C1  UNL     1       6.609  -0.124  -0.138  1.00  0.00           C  
HETATM    2  O1  UNL     1       5.746  -1.036  -0.767  1.00  0.00           O  
HETATM    3  C2  UNL     1       4.367  -0.925  -0.520  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.864   0.048   0.316  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.522   0.203   0.594  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.621  -0.663   0.006  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.106  -1.643  -0.833  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.470  -1.792  -1.109  1.00  0.00           C  
HETATM    9  O2  UNL     1       3.926  -2.787  -1.956  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.140  -0.710   0.139  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.415  -0.451  -1.121  1.00  0.00           O  
HETATM   12  C9  UNL     1      -1.780  -0.779  -1.122  1.00  0.00           C  
HETATM   13  O4  UNL     1      -1.937  -2.159  -1.142  1.00  0.00           O  
HETATM   14  C10 UNL     1      -2.476  -2.664  -2.302  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.489  -0.148   0.005  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.796   0.429   1.047  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.483   1.013   2.100  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.850   0.999   2.074  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.567   0.430   1.045  1.00  0.00           C  
HETATM   20  C16 UNL     1      -3.889  -0.150  -0.002  1.00  0.00           C  
HETATM   21  O5  UNL     1      -4.820  -0.648  -0.903  1.00  0.00           O  
HETATM   22  C17 UNL     1      -6.121  -0.284  -0.477  1.00  0.00           C  
HETATM   23  O6  UNL     1      -5.951   0.305   0.816  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.309   0.427   1.022  1.00  0.00           C  
HETATM   25  N1  UNL     1       0.117   1.652   0.374  1.00  0.00           N  
HETATM   26  C19 UNL     1      -0.950   2.588   0.184  1.00  0.00           C  
HETATM   27  C20 UNL     1       1.223   2.286   1.009  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.265   1.349   1.539  1.00  0.00           C  
HETATM   29  H1  UNL     1       6.410  -0.043   0.967  1.00  0.00           H  
HETATM   30  H2  UNL     1       6.447   0.875  -0.617  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.664  -0.439  -0.224  1.00  0.00           H  
HETATM   32  H4  UNL     1       4.539   0.753   0.801  1.00  0.00           H  
HETATM   33  H5  UNL     1       1.447  -2.351  -1.323  1.00  0.00           H  
HETATM   34  H6  UNL     1       4.917  -2.860  -2.129  1.00  0.00           H  
HETATM   35  H7  UNL     1      -0.174  -1.689   0.537  1.00  0.00           H  
HETATM   36  H8  UNL     1      -2.179  -0.379  -2.070  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.845  -2.424  -3.194  1.00  0.00           H  
HETATM   38  H10 UNL     1      -3.517  -2.395  -2.497  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.443  -3.785  -2.211  1.00  0.00           H  
HETATM   40  H12 UNL     1      -1.891   1.448   2.888  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.389   1.454   2.894  1.00  0.00           H  
HETATM   42  H14 UNL     1      -6.565   0.518  -1.120  1.00  0.00           H  
HETATM   43  H15 UNL     1      -6.790  -1.147  -0.355  1.00  0.00           H  
HETATM   44  H16 UNL     1       0.111   0.343   2.047  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.380   2.988   1.122  1.00  0.00           H  
HETATM   46  H18 UNL     1      -1.725   2.141  -0.489  1.00  0.00           H  
HETATM   47  H19 UNL     1      -0.559   3.466  -0.372  1.00  0.00           H  
HETATM   48  H20 UNL     1       0.871   2.908   1.858  1.00  0.00           H  
HETATM   49  H21 UNL     1       1.708   2.954   0.239  1.00  0.00           H  
HETATM   50  H22 UNL     1       3.214   1.916   1.616  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.988   0.981   2.547  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   28
CONECT    6    7   10
CONECT    7    8    8   33
CONECT    8    9
CONECT    9   34
CONECT   10   11   24   35
CONECT   11   12
CONECT   12   13   15   36
CONECT   13   14
CONECT   14   37   38   39
CONECT   15   16   16   20
CONECT   16   17   24
CONECT   17   18   18   40
CONECT   18   19   41
CONECT   19   20   20   23
CONECT   20   21
CONECT   21   22
CONECT   22   23   42   43
CONECT   24   25   44
CONECT   25   26   27
CONECT   26   45   46   47
CONECT   27   28   48   49
CONECT   28   50   51
END

HMDB0029376
     RDKit          3D
N-Methylporphyroxine
 51 55  0  0  0  0  0  0  0  0999 V2000
    6.6092   -0.1244   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7461   -1.0364   -0.7672 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.9250   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    0.0483    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    0.2030    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -0.6626    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059   -1.6433   -0.8333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.7915   -1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9262   -2.7871   -1.9563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1404   -0.7097    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.4505   -1.1206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.7788   -1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -2.1589   -1.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -2.6639   -2.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -0.1476    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    0.4292    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    1.0128    2.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    0.9992    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5665    0.4300    1.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8893   -0.1503   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -0.6476   -0.9033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1212   -0.2835   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9506    0.3047    0.8162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092    0.4273    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1170    1.6520    0.3740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    2.5875    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.2864    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651    1.3489    1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4099   -0.0432    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4467    0.8748   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.4390   -0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390    0.7529    0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -2.3515   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168   -2.8602   -2.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.6894    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1793   -0.3789   -2.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8451   -2.4242   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169   -2.3948   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4427   -3.7846   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8914    1.4482    2.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3889    1.4535    2.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5653    0.5180   -1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7902   -1.1475   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    0.3431    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799    2.9879    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    2.1410   -0.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.4657   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    2.9085    1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076    2.9544    0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.9163    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9879    0.9811    2.5470 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
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 28 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Methylpapaverrubine D	HMDB

Chemical Formula

C₂₁H₂₃NO₆

Average Molecular Weight

385.4104

Monoisotopic Molecular Weight

385.152537473

IUPAC Name

11,17-dimethoxy-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-hexaen-16-ol

Traditional Name

11,17-dimethoxy-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-hexaen-16-ol

CAS Registry Number

18211-29-5

SMILES

COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2

InChI Identifier

InChI=1S/C21H23NO6/c1-22-7-6-11-8-16(24-2)14(23)9-13(11)19-18(22)12-4-5-15-20(27-10-26-15)17(12)21(25-3)28-19/h4-5,8-9,18-19,21,23H,6-7,10H2,1-3H3

InChI Key

NRJVOXUCVMTVSZ-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
2-benzopyran
Isochromane
Benzodioxole
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Azepine
Aralkylamine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Oxacycle
Acetal
Azacycle
Organoheterocyclic compound
Ether
Amine
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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: HMDB0029376)
Cytoplasm (HMDB: HMDB0029376)

Source

Endogenous

Endogenous (HMDB: HMDB0029376)

Exogenous

Food

Food (HMDB: HMDB0029376)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.51 g/L	ALOGPS
logP	2.13	ALOGPS
logP	2.94	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.1	ChemAxon
pKa (Strongest Basic)	6.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.45 m³·mol⁻¹	ChemAxon
Polarizability	40.84 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]+	188.674	31661259
DarkChem	[M-H]-	187.229	31661259
DeepCCS	[M-2H]-	223.265	30932474
DeepCCS	[M+Na]+	198.74	30932474
AllCCS	[M+H]+	192.6	32859911
AllCCS	[M+H-H2O]+	189.7	32859911
AllCCS	[M+NH4]+	195.2	32859911
AllCCS	[M+Na]+	196.0	32859911
AllCCS	[M-H]-	196.7	32859911
AllCCS	[M+Na-2H]-	196.5	32859911
AllCCS	[M+HCOO]-	196.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Methylporphyroxine	COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2	4408.9	Standard polar	33892256
N-Methylporphyroxine	COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2	3009.6	Standard non polar	33892256
N-Methylporphyroxine	COC1OC2C(N(C)CCC3=CC(OC)=C(O)C=C23)C2=C1C1=C(OCO1)C=C2	3096.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Methylporphyroxine,1TMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C)C1OC(OC)C3=C(C=CC4=C3OCO4)C1N(C)CC2	3173.6	Semi standard non polar	33892256
N-Methylporphyroxine,1TBDMS,isomer #1	COC1=CC2=C(C=C1O[Si](C)(C)C(C)(C)C)C1OC(OC)C3=C(C=CC4=C3OCO4)C1N(C)CC2	3397.3	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-Methylporphyroxine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zor-0967000000-6b0eb6d7692009fddb6e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylporphyroxine GC-MS (1 TMS) - 70eV, Positive	splash10-004l-1260900000-7754f20467f38c7083da	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylporphyroxine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Methylporphyroxine 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-Methylporphyroxine 10V, Positive-QTOF	splash10-000i-0009000000-6004131db5aea469573b	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 20V, Positive-QTOF	splash10-000i-0009000000-25d2b1dfce3f8d6070ba	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 40V, Positive-QTOF	splash10-0udj-4922000000-875f30965fffa80cdffa	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 10V, Negative-QTOF	splash10-001i-0009000000-9a28747524974336753b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 20V, Negative-QTOF	splash10-00lr-0009000000-8c5d60d4c8c41de99495	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 40V, Negative-QTOF	splash10-05fu-6397000000-35b3f2500fde9783fd58	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 10V, Negative-QTOF	splash10-001i-0009000000-dde8b506da18db8a0c1f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 20V, Negative-QTOF	splash10-001i-0009000000-0d59960058908dacd9b6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 40V, Negative-QTOF	splash10-003r-0209000000-c59ef305c05f5bf23089	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 10V, Positive-QTOF	splash10-000i-0009000000-45bdbbe16c03fff37fee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 20V, Positive-QTOF	splash10-000i-0009000000-56138b17909e91d82596	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Methylporphyroxine 40V, Positive-QTOF	splash10-0pi0-0498000000-56260c75ba6a8dafe2db	2021-09-23	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

FDB000448

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750863

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 N-Methylporphyroxine (HMDB0029376)

MOL for HMDB0029376 (N-Methylporphyroxine)

3D MOL for HMDB0029376 (N-Methylporphyroxine)

3D SDF for HMDB0029376 (N-Methylporphyroxine)

3D-SDF for HMDB0029376 (N-Methylporphyroxine)

PDB for HMDB0029376 (N-Methylporphyroxine)

3D PDB for HMDB0029376 (N-Methylporphyroxine)

SMILES for HMDB0029376 (N-Methylporphyroxine)

INCHI for HMDB0029376 (N-Methylporphyroxine)

Structure for HMDB0029376 (N-Methylporphyroxine)

3D Structure for HMDB0029376 (N-Methylporphyroxine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra