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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:15:21 UTC

Update Date

2021-09-26 23:12:34 UTC

HMDB ID

HMDB0256703

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Porfiromycin

Description

({11-amino-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methoxy)carboximidic acid belongs to the class of organic compounds known as mitomycins. These are polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione. Based on a literature review very few articles have been published on ({11-amino-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methoxy)carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Porfiromycin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Porfiromycin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0256703
     RDKit          3D
Porfiromycin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.6693   -0.0502   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.2168   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.5730   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.4161    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    1.8283    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    2.8104    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    4.1343    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    5.2272    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    4.4205   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.3291    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.4463   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.6524   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -1.4032   -1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.0143    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -0.2587   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.7587    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.3795    1.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.9534    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    1.6992    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.0339   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.9496   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.7824   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -1.9409    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -3.0456    0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -4.2475    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    0.6551    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -1.0406   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.3018   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.3349    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.9747   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    1.9446   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    5.4914    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    5.7578    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.1762    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.4087   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.3003   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    0.7648    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    2.4118    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.3110   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -2.5161   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -3.3945   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -2.0113    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -4.7814    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -3.9385    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -4.9173    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  2  0
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  5 31  1  0
  8 32  1  0
  8 33  1  0
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 25 44  1  0
 25 45  1  0
M  END

  Mrv1533004161509052D          

 25 28  0  0  0  0            999 V2000
   -1.3723   -3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5526   -3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2238   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153   -3.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -3.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141   -4.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2648   -5.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1576   -5.2978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -2.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -1.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -1.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2238   -1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -2.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8319   -1.9610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -2.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3211   -1.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -2.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -2.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0706   -3.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256703

> <DATABASE_NAME>
hmdb

> <SMILES>
COC12C3C(CN1C1=C(C2COC(N)=O)C(=O)C(N)=C(C)C1=O)N3C

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)

> <INCHI_KEY>
HRHKSTOGXBBQCB-UHFFFAOYSA-N

> <FORMULA>
C16H20N4O5

> <MOLECULAR_WEIGHT>
348.359

> <EXACT_MASS>
348.14336976

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.0740062725705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{11-amino-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methyl carbamate

> <ALOGPS_LOGP>
0.00

> <JCHEM_LOGP>
-0.6634261346666661

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.183345884306142

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.00518414388008

> <JCHEM_PKA_STRONGEST_BASIC>
3.3549903595021617

> <JCHEM_POLAR_SURFACE_AREA>
127.96000000000001

> <JCHEM_REFRACTIVITY>
88.5636

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
porfiromycin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256703
     RDKit          3D
Porfiromycin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.6693   -0.0502   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.2168   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.5730   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.4161    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    1.8283    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    2.8104    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    4.1343    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    5.2272    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    4.4205   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.3291    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.4463   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.6524   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -1.4032   -1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.0143    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -0.2587   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.7587    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.3795    1.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.9534    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    1.6992    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.0339   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.9496   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.7824   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -1.9409    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -3.0456    0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -4.2475    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    0.6551    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -1.0406   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.3018   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.3349    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.9747   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    1.9446   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    5.4914    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    5.7578    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.1762    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.4087   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.3003   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    0.7648    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    2.4118    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.3110   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -2.5161   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -3.3945   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -2.0113    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -4.7814    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -3.9385    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -4.9173    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20  3  1  0
 24 22  1  0
 23  3  1  0
 18 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.562  -5.858   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.032  -5.683   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.418  -4.270   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.736  -5.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.589  -6.823   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.813  -7.462   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.960  -8.995   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.361  -9.634   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.294  -9.889   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.063  -4.508   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.729  -3.005   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.196  -2.858   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.958  -1.838   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.284  -2.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.951  -4.123   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -3.420  -3.660   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -4.923  -3.994   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.864  -1.964   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.530  -0.461   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.333  -2.427   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.667  -3.930   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       6.135  -4.393   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.531  -4.971   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.865  -6.475   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.468  -1.386   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   12   15                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    4   11   23                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    3   16                                                  
CONECT   16   15   14   17                                                  
CONECT   17   16                                                            
CONECT   18   11   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   25                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   10   24                                                  
CONECT   24   23                                                            
CONECT   25   20                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0256703
HETATM    1  C1  UNL     1      -3.669  -0.050  -0.698  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.407  -0.217  -1.182  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.430  -0.573  -0.291  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.957   0.416   0.680  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.215   1.828   0.098  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.778   2.810   1.013  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.943   4.134   0.632  1.00  0.00           C  
HETATM    8  N1  UNL     1      -0.556   5.227   1.438  1.00  0.00           N  
HETATM    9  O3  UNL     1      -1.468   4.420  -0.496  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.557   0.329   0.598  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.869  -0.446  -0.410  1.00  0.00           C  
HETATM   12  C8  UNL     1       2.295  -0.652  -0.755  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.565  -1.403  -1.737  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.348  -0.014   0.010  1.00  0.00           C  
HETATM   15  C10 UNL     1       4.781  -0.259  -0.387  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.035   0.759   1.025  1.00  0.00           C  
HETATM   17  N2  UNL     1       4.079   1.380   1.768  1.00  0.00           N  
HETATM   18  C12 UNL     1       1.623   0.953   1.348  1.00  0.00           C  
HETATM   19  O5  UNL     1       1.316   1.699   2.326  1.00  0.00           O  
HETATM   20  N3  UNL     1      -0.250  -1.034  -1.000  1.00  0.00           N  
HETATM   21  C13 UNL     1      -0.891  -1.950  -1.969  1.00  0.00           C  
HETATM   22  C14 UNL     1      -1.689  -2.782  -0.968  1.00  0.00           C  
HETATM   23  C15 UNL     1      -1.813  -1.941   0.317  1.00  0.00           C  
HETATM   24  N4  UNL     1      -0.915  -3.046   0.232  1.00  0.00           N  
HETATM   25  C16 UNL     1      -1.304  -4.247   0.925  1.00  0.00           C  
HETATM   26  H1  UNL     1      -3.867   0.655   0.084  1.00  0.00           H  
HETATM   27  H2  UNL     1      -4.159  -1.041  -0.460  1.00  0.00           H  
HETATM   28  H3  UNL     1      -4.289   0.302  -1.588  1.00  0.00           H  
HETATM   29  H4  UNL     1      -1.311   0.335   1.704  1.00  0.00           H  
HETATM   30  H5  UNL     1      -2.195   1.975  -0.327  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.503   1.945  -0.785  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.437   5.491   1.521  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.282   5.758   1.942  1.00  0.00           H  
HETATM   34  H9  UNL     1       5.415  -0.176   0.518  1.00  0.00           H  
HETATM   35  H10 UNL     1       5.096   0.409  -1.193  1.00  0.00           H  
HETATM   36  H11 UNL     1       4.889  -1.300  -0.758  1.00  0.00           H  
HETATM   37  H12 UNL     1       4.652   0.765   2.382  1.00  0.00           H  
HETATM   38  H13 UNL     1       4.282   2.412   1.717  1.00  0.00           H  
HETATM   39  H14 UNL     1      -1.555  -1.311  -2.579  1.00  0.00           H  
HETATM   40  H15 UNL     1      -0.158  -2.516  -2.530  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.525  -3.395  -1.275  1.00  0.00           H  
HETATM   42  H17 UNL     1      -2.711  -2.011   0.919  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.467  -4.781   1.394  1.00  0.00           H  
HETATM   44  H19 UNL     1      -1.979  -3.939   1.773  1.00  0.00           H  
HETATM   45  H20 UNL     1      -1.948  -4.917   0.291  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4   20   23
CONECT    4    5   10   29
CONECT    5    6   30   31
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   32   33
CONECT   10   11   11   18
CONECT   11   12   20
CONECT   12   13   13   14
CONECT   14   15   16   16
CONECT   15   34   35   36
CONECT   16   17   18
CONECT   17   37   38
CONECT   18   19   19
CONECT   20   21
CONECT   21   22   39   40
CONECT   22   23   24   41
CONECT   23   24   42
CONECT   24   25
CONECT   25   43   44   45
END

HMDB0256703
     RDKit          3D
Porfiromycin
 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.6693   -0.0502   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.2168   -1.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -0.5730   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9570    0.4161    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2154    1.8283    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    2.8104    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434    4.1343    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    5.2272    1.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    4.4205   -0.4956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5566    0.3291    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8686   -0.4463   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950   -0.6524   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5650   -1.4032   -1.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -0.0143    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7805   -0.2587   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350    0.7587    1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.3795    1.7682 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    0.9534    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    1.6992    2.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -1.0339   -1.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -1.9496   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894   -2.7824   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8127   -1.9409    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -3.0456    0.2315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -4.2475    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670    0.6551    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1590   -1.0406   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895    0.3018   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    0.3349    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1954    1.9747   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    1.9446   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    5.4914    1.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2821    5.7578    1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4151   -0.1762    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.4087   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.3003   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519    0.7648    2.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    2.4118    1.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5552   -1.3110   -2.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1582   -2.5161   -2.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5246   -3.3945   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -2.0113    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -4.7814    1.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9787   -3.9385    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9482   -4.9173    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  4 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20  3  1  0
 24 22  1  0
 23  3  1  0
 18 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  8 32  1  0
  8 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 21 39  1  0
 21 40  1  0
 22 41  1  0
 23 42  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
({11-amino-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0,.0,]trideca-1(9),11-dien-8-yl}methoxy)carboximidate	Generator
({11-amino-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methoxy)carboximidate	Generator

Chemical Formula

C₁₆H₂₀N₄O₅

Average Molecular Weight

348.359

Monoisotopic Molecular Weight

348.14336976

IUPAC Name

{11-amino-7-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.0²,⁷.0⁴,⁶]trideca-1(9),11-dien-8-yl}methyl carbamate

Traditional Name

porfiromycin

CAS Registry Number

Not Available

SMILES

COC12C3C(CN1C1=C(C2COC(N)=O)C(=O)C(N)=C(C)C1=O)N3C

InChI Identifier

InChI=1S/C16H20N4O5/c1-6-10(17)13(22)9-7(5-25-15(18)23)16(24-3)14-8(19(14)2)4-20(16)11(9)12(6)21/h7-8,14H,4-5,17H2,1-3H3,(H2,18,23)

InChI Key

HRHKSTOGXBBQCB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as mitomycins. These are polycyclic compounds with a structure based on an aziridine ring linked to a 7-amino-6-methyl-cyclohexa[b]pyrrolizine-5,8-dione.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolequinones

Direct Parent

Mitomycins

Alternative Parents

Substituents

Mitomycin
Indole
Pyrrolizine
Quinone
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Pyrrolidine
Pyrroline
Carbamic acid ester
Vinylogous amide
Tertiary aliphatic amine
Tertiary amine
Ketone
Carbonic acid derivative
Azacycle
Aziridine
Enamine
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxide
Organic oxygen compound
Primary amine
Organic nitrogen compound
Amine
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0256703)

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
logP	0	ALOGPS
logP	-0.66	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	15.01	ChemAxon
pKa (Strongest Basic)	3.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	127.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	88.56 m³·mol⁻¹	ChemAxon
Polarizability	35.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	214.022	30932474
DeepCCS	[M+Na]+	189.163	30932474
AllCCS	[M+H]+	179.3	32859911
AllCCS	[M+H-H2O]+	176.4	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.8	32859911
AllCCS	[M-H]-	185.7	32859911
AllCCS	[M+Na-2H]-	185.5	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Porfiromycin	COC12C3C(CN1C1=C(C2COC(N)=O)C(=O)C(N)=C(C)C1=O)N3C	4042.5	Standard polar	33892256
Porfiromycin	COC12C3C(CN1C1=C(C2COC(N)=O)C(=O)C(N)=C(C)C1=O)N3C	2720.9	Standard non polar	33892256
Porfiromycin	COC12C3C(CN1C1=C(C2COC(N)=O)C(=O)C(N)=C(C)C1=O)N3C	2964.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Porfiromycin,1TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	2963.6	Semi standard non polar	33892256
Porfiromycin,1TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	2913.3	Standard non polar	33892256
Porfiromycin,1TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	4548.0	Standard polar	33892256
Porfiromycin,1TMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	3015.7	Semi standard non polar	33892256
Porfiromycin,1TMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	2851.1	Standard non polar	33892256
Porfiromycin,1TMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	4413.5	Standard polar	33892256
Porfiromycin,2TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	3023.1	Semi standard non polar	33892256
Porfiromycin,2TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	3002.5	Standard non polar	33892256
Porfiromycin,2TMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	4061.8	Standard polar	33892256
Porfiromycin,2TMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	2969.5	Semi standard non polar	33892256
Porfiromycin,2TMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	2976.1	Standard non polar	33892256
Porfiromycin,2TMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	4432.0	Standard polar	33892256
Porfiromycin,2TMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	2964.1	Semi standard non polar	33892256
Porfiromycin,2TMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	2895.6	Standard non polar	33892256
Porfiromycin,2TMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	4098.5	Standard polar	33892256
Porfiromycin,3TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	3011.8	Semi standard non polar	33892256
Porfiromycin,3TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	3062.6	Standard non polar	33892256
Porfiromycin,3TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C)C3=O)N1CC1C2N1C	3881.1	Standard polar	33892256
Porfiromycin,3TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	2977.2	Semi standard non polar	33892256
Porfiromycin,3TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	3028.0	Standard non polar	33892256
Porfiromycin,3TMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	3645.0	Standard polar	33892256
Porfiromycin,4TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	2983.2	Semi standard non polar	33892256
Porfiromycin,4TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	3121.6	Standard non polar	33892256
Porfiromycin,4TMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C)[Si](C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C)[Si](C)(C)C)C3=O)N1CC1C2N1C	3495.9	Standard polar	33892256
Porfiromycin,1TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	3175.9	Semi standard non polar	33892256
Porfiromycin,1TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	3150.2	Standard non polar	33892256
Porfiromycin,1TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	4557.8	Standard polar	33892256
Porfiromycin,1TBDMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3216.0	Semi standard non polar	33892256
Porfiromycin,1TBDMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3090.2	Standard non polar	33892256
Porfiromycin,1TBDMS,isomer #2	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	4413.4	Standard polar	33892256
Porfiromycin,2TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3431.8	Semi standard non polar	33892256
Porfiromycin,2TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3440.5	Standard non polar	33892256
Porfiromycin,2TBDMS,isomer #1	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	4094.4	Standard polar	33892256
Porfiromycin,2TBDMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	3333.2	Semi standard non polar	33892256
Porfiromycin,2TBDMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	3387.4	Standard non polar	33892256
Porfiromycin,2TBDMS,isomer #2	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1C2N1C	4434.3	Standard polar	33892256
Porfiromycin,2TBDMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3344.2	Semi standard non polar	33892256
Porfiromycin,2TBDMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3292.7	Standard non polar	33892256
Porfiromycin,2TBDMS,isomer #3	COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	4115.6	Standard polar	33892256
Porfiromycin,3TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3561.5	Semi standard non polar	33892256
Porfiromycin,3TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3642.2	Standard non polar	33892256
Porfiromycin,3TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3984.6	Standard polar	33892256
Porfiromycin,3TBDMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3540.5	Semi standard non polar	33892256
Porfiromycin,3TBDMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3609.0	Standard non polar	33892256
Porfiromycin,3TBDMS,isomer #2	COC12C(COC(=O)N[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3817.1	Standard polar	33892256
Porfiromycin,4TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3778.2	Semi standard non polar	33892256
Porfiromycin,4TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3843.3	Standard non polar	33892256
Porfiromycin,4TBDMS,isomer #1	COC12C(COC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=C(C(=O)C(C)=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C3=O)N1CC1C2N1C	3725.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Porfiromycin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-9021000000-fb5822795307c27bb3e4	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Porfiromycin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

214278

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

244989

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Porfiromycin (HMDB0256703)

MOL for HMDB0256703 (Porfiromycin)

3D MOL for HMDB0256703 (Porfiromycin)

3D SDF for HMDB0256703 (Porfiromycin)

3D-SDF for HMDB0256703 (Porfiromycin)

PDB for HMDB0256703 (Porfiromycin)

3D PDB for HMDB0256703 (Porfiromycin)

SMILES for HMDB0256703 (Porfiromycin)

INCHI for HMDB0256703 (Porfiromycin)

Structure for HMDB0256703 (Porfiromycin)

3D Structure for HMDB0256703 (Porfiromycin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra