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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2021-10-13 04:31:10 UTC

HMDB ID

HMDB0000810

Secondary Accession Numbers

HMDB00810

Metabolite Identification

Common Name

Dimethylprotoporphyrin IX dimethyl ester

Description

Dimethylprotoporphyrin IX dimethyl ester, also known as dimethyl protoporphyrin IX, belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Dimethylprotoporphyrin IX dimethyl ester has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make dimethylprotoporphyrin IX dimethyl ester a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Dimethylprotoporphyrin IX dimethyl ester.

Structure

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

  Mrv1652305231920322D          

 44 48  0  0  0  0            999 V2000
    9.7733   -6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -8.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733  -10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -7.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -8.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121  -10.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -7.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -9.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -7.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7733   -9.1837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2121   -7.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9879   -6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -6.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4819   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5000  -10.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  1  1  0  0  0  0
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 38 30  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  1  0  0  0  0
M  END

HMDB0000810
     RDKit          3D
Dimethylprotoporphyrin IX dimethyl ester
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.9997    2.4618   -4.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    1.9120   -3.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652305231920322D          

 44 48  0  0  0  0            999 V2000
    9.7733   -6.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974   -8.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4819   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9974  -10.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943   -5.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763   -5.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7530  -11.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2893   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3774   -4.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -4.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1703   -4.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943   -5.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1058   -5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603  -11.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7150  -10.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1437   -4.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123   -4.0601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -9.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3260   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2763  -11.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6666   -7.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726   -3.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059   -3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 13  1  1  0  0  0  0
 18  1  2  0  0  0  0
 17  2  2  0  0  0  0
  9  2  1  0  0  0  0
 15  2  1  0  0  0  0
 18  3  1  0  0  0  0
 12  3  1  0  0  0  0
 14  3  2  0  0  0  0
 11  4  1  0  0  0  0
 20  4  2  0  0  0  0
 16  4  1  0  0  0  0
 12  5  1  0  0  0  0
 17  5  1  0  0  0  0
 21  5  2  0  0  0  0
 19  6  2  0  0  0  0
 11  6  1  0  0  0  0
 22  6  1  0  0  0  0
  9  7  2  0  0  0  0
 20  7  1  0  0  0  0
 24  7  1  0  0  0  0
 10  8  2  0  0  0  0
 19  8  1  0  0  0  0
 23  8  1  0  0  0  0
 23 13  2  0  0  0  0
 25 13  1  0  0  0  0
 21 14  1  0  0  0  0
 26 14  1  0  0  0  0
 24 15  2  0  0  0  0
 28 15  1  0  0  0  0
 22 16  2  0  0  0  0
 27 16  1  0  0  0  0
 40 21  1  0  0  0  0
 39 22  1  0  0  0  0
 42 23  1  0  0  0  0
 41 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 33 29  1  0  0  0  0
 31 29  2  0  0  0  0
 37 29  1  0  0  0  0
 34 30  1  0  0  0  0
 32 30  2  0  0  0  0
 38 30  1  0  0  0  0
 43 37  1  0  0  0  0
 44 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000810

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-

> <INCHI_KEY>
WASRLAPXOHTNAX-MFBGAUBSSA-N

> <FORMULA>
C36H38N4O4

> <MOLECULAR_WEIGHT>
590.7113

> <EXACT_MASS>
590.289305724

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
70.58983871318597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
8.615590936

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.23871476182214

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.538518724630489

> <JCHEM_PKA_STRONGEST_BASIC>
4.779677641179482

> <JCHEM_POLAR_SURFACE_AREA>
109.96000000000001

> <JCHEM_REFRACTIVITY>
173.3494

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000810
     RDKit          3D
Dimethylprotoporphyrin IX dimethyl ester
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.9997    2.4618   -4.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    1.9120   -3.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    1.3591   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    0.7062   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528    0.3631   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.3615    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.3050    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.1698    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -1.1184    1.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -2.2067    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.6511    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -2.3548    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.0845    1.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.9405    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    0.2343   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    1.0590   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    0.7225   -1.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    1.8659   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    2.0858   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    1.4858   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    0.8617   -0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    2.9601   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    4.4409   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    2.4556   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    3.2858   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    3.5219   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    4.3619   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    3.6893    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    5.7088   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    6.4818    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -2.1814    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -2.5251   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -1.7169   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -2.1425   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -1.5706   -2.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -3.0805   -0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -3.4710   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -3.0268    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.4423    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -2.9923    2.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -4.3183    3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -2.3480    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -2.7757    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -3.0788    4.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.9650   -4.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447    2.6267   -4.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    1.7420   -3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2056   -0.0683    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235    1.3181   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2217   -0.3389   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -0.0699    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -0.2829    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -3.3047    3.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.5311   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.2985   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    2.7520   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    4.6064   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    4.9529   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    4.8735   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    4.2708    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.7403    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    2.6447   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    4.1469   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    6.2264    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    7.5501    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    6.1274    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -3.6124   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -2.2995   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.6434   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -1.7861    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6590   -2.5763   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -4.0551   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8703   -4.0070   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722   -4.5540    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -4.7606    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -5.1011    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -4.6254    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -5.0872    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -4.2441    4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398   -2.8388    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   -3.0059    4.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154   -3.3976    4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 31 38  2  0
 38 39  1  0
 10 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  3
 20  3  1  0
 21  6  1  0
 42  8  2  0
 38 12  1  0
 24 16  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  7 51  1  0
  9 52  1  0
 11 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
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 32 68  1  0
 33 69  1  0
 33 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 41 77  1  0
 41 78  1  0
 41 79  1  0
 43 80  1  0
 44 81  1  0
 44 82  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      18.244 -12.457   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.395 -16.650   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.929 -12.457   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.244 -18.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.395 -14.498   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.777 -16.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.929 -18.705   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.777 -14.498   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      20.929 -17.143   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      18.244 -14.074   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      18.244 -17.143   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0      20.929 -14.074   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      16.777 -12.032   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.395 -12.032   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.300 -17.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.777 -19.212   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.820 -15.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.586 -11.703   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.202 -15.608   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.600 -19.499   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      23.300 -13.265   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.873 -17.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.873 -13.265   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      22.395 -19.212   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.229 -10.525   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.916 -10.525   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.339 -20.664   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.807 -17.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.311  -8.785   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.971  -8.771   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      12.749  -8.497   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      26.451  -8.442   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      14.736 -10.278   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.464 -10.196   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.859 -21.007   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      25.601 -19.157   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.202  -7.579   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      23.916  -7.579   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      14.311 -17.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      24.875 -13.265   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      22.916 -20.692   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.311 -13.265   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.695  -5.838   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.651  -6.057   0.000  0.00  0.00           C+0
CONECT    1   10   13   18                                                  
CONECT    2   17    9   15                                                  
CONECT    3   18   12   14                                                  
CONECT    4   11   20   16                                                  
CONECT    5   12   17   21                                                  
CONECT    6   19   11   22                                                  
CONECT    7    9   20   24                                                  
CONECT    8   10   19   23                                                  
CONECT    9    2    7                                                       
CONECT   10    1    8                                                       
CONECT   11    4    6                                                       
CONECT   12    3    5                                                       
CONECT   13    1   23   25                                                  
CONECT   14    3   21   26                                                  
CONECT   15    2   24   28                                                  
CONECT   16    4   22   27                                                  
CONECT   17    2    5                                                       
CONECT   18    1    3                                                       
CONECT   19    6    8                                                       
CONECT   20    4    7                                                       
CONECT   21    5   14   40                                                  
CONECT   22    6   16   39                                                  
CONECT   23    8   13   42                                                  
CONECT   24    7   15   41                                                  
CONECT   25   13   33                                                       
CONECT   26   14   34                                                       
CONECT   27   16   35                                                       
CONECT   28   15   36                                                       
CONECT   29   33   31   37                                                  
CONECT   30   34   32   38                                                  
CONECT   31   29                                                            
CONECT   32   30                                                            
CONECT   33   25   29                                                       
CONECT   34   26   30                                                       
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   29   43                                                       
CONECT   38   30   44                                                       
CONECT   39   22                                                            
CONECT   40   21                                                            
CONECT   41   24                                                            
CONECT   42   23                                                            
CONECT   43   37                                                            
CONECT   44   38                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

COMPND    HMDB0000810
HETATM    1  C1  UNL     1      -5.000   2.462  -4.011  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.576   1.912  -3.134  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.891   1.359  -1.915  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.485   0.706  -0.935  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.953   0.363  -0.860  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.500   0.362   0.060  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.482  -0.305   1.280  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.495  -1.170   1.776  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.157  -1.118   1.678  1.00  0.00           N  
HETATM   10  C9  UNL     1      -1.669  -2.207   2.275  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.329  -2.651   2.402  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.720  -2.355   1.545  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.658  -1.085   1.015  1.00  0.00           N  
HETATM   14  C12 UNL     1       1.737  -0.941   0.181  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.874   0.234  -0.528  1.00  0.00           C  
HETATM   16  C14 UNL     1       0.815   1.059  -0.995  1.00  0.00           C  
HETATM   17  N3  UNL     1      -0.363   0.723  -1.534  1.00  0.00           N  
HETATM   18  C15 UNL     1      -1.037   1.866  -1.747  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.358   2.086  -2.199  1.00  0.00           C  
HETATM   20  C17 UNL     1      -3.493   1.486  -1.610  1.00  0.00           C  
HETATM   21  N4  UNL     1      -3.324   0.862  -0.412  1.00  0.00           N  
HETATM   22  C18 UNL     1      -0.250   2.960  -1.337  1.00  0.00           C  
HETATM   23  C19 UNL     1      -0.545   4.441  -1.422  1.00  0.00           C  
HETATM   24  C20 UNL     1       0.938   2.456  -0.848  1.00  0.00           C  
HETATM   25  C21 UNL     1       2.032   3.286  -0.274  1.00  0.00           C  
HETATM   26  C22 UNL     1       3.206   3.522  -1.151  1.00  0.00           C  
HETATM   27  C23 UNL     1       4.150   4.362  -0.324  1.00  0.00           C  
HETATM   28  O1  UNL     1       4.870   3.689   0.502  1.00  0.00           O  
HETATM   29  O2  UNL     1       4.277   5.709  -0.386  1.00  0.00           O  
HETATM   30  C24 UNL     1       5.161   6.482   0.405  1.00  0.00           C  
HETATM   31  C25 UNL     1       2.487  -2.181   0.212  1.00  0.00           C  
HETATM   32  C26 UNL     1       3.739  -2.525  -0.554  1.00  0.00           C  
HETATM   33  C27 UNL     1       4.926  -1.717  -0.159  1.00  0.00           C  
HETATM   34  C28 UNL     1       6.106  -2.143  -0.960  1.00  0.00           C  
HETATM   35  O3  UNL     1       6.266  -1.571  -2.103  1.00  0.00           O  
HETATM   36  O4  UNL     1       7.038  -3.081  -0.593  1.00  0.00           O  
HETATM   37  C29 UNL     1       8.155  -3.471  -1.338  1.00  0.00           C  
HETATM   38  C30 UNL     1       1.895  -3.027   1.009  1.00  0.00           C  
HETATM   39  C31 UNL     1       2.299  -4.442   1.350  1.00  0.00           C  
HETATM   40  C32 UNL     1      -2.724  -2.992   2.788  1.00  0.00           C  
HETATM   41  C33 UNL     1      -2.601  -4.318   3.520  1.00  0.00           C  
HETATM   42  C34 UNL     1      -3.871  -2.348   2.483  1.00  0.00           C  
HETATM   43  C35 UNL     1      -5.269  -2.776   2.750  1.00  0.00           C  
HETATM   44  C36 UNL     1      -5.595  -3.079   4.033  1.00  0.00           C  
HETATM   45  H1  UNL     1      -4.475   2.965  -4.814  1.00  0.00           H  
HETATM   46  H2  UNL     1      -6.145   2.627  -4.786  1.00  0.00           H  
HETATM   47  H3  UNL     1      -6.707   1.742  -3.085  1.00  0.00           H  
HETATM   48  H4  UNL     1      -7.206  -0.068   0.107  1.00  0.00           H  
HETATM   49  H5  UNL     1      -7.523   1.318  -1.035  1.00  0.00           H  
HETATM   50  H6  UNL     1      -7.222  -0.339  -1.670  1.00  0.00           H  
HETATM   51  H7  UNL     1      -5.395  -0.070   1.865  1.00  0.00           H  
HETATM   52  H8  UNL     1      -1.570  -0.283   1.222  1.00  0.00           H  
HETATM   53  H9  UNL     1      -0.013  -3.305   3.236  1.00  0.00           H  
HETATM   54  H10 UNL     1       2.900   0.531  -0.704  1.00  0.00           H  
HETATM   55  H11 UNL     1      -0.720  -0.299  -1.805  1.00  0.00           H  
HETATM   56  H12 UNL     1      -2.622   2.752  -3.006  1.00  0.00           H  
HETATM   57  H13 UNL     1      -1.448   4.606  -2.060  1.00  0.00           H  
HETATM   58  H14 UNL     1       0.275   4.953  -1.933  1.00  0.00           H  
HETATM   59  H15 UNL     1      -0.744   4.873  -0.423  1.00  0.00           H  
HETATM   60  H16 UNL     1       1.608   4.271   0.046  1.00  0.00           H  
HETATM   61  H17 UNL     1       2.370   2.740   0.641  1.00  0.00           H  
HETATM   62  H18 UNL     1       3.746   2.645  -1.490  1.00  0.00           H  
HETATM   63  H19 UNL     1       2.971   4.147  -2.049  1.00  0.00           H  
HETATM   64  H20 UNL     1       4.882   6.226   1.470  1.00  0.00           H  
HETATM   65  H21 UNL     1       4.988   7.550   0.326  1.00  0.00           H  
HETATM   66  H22 UNL     1       6.207   6.127   0.295  1.00  0.00           H  
HETATM   67  H23 UNL     1       3.913  -3.612  -0.538  1.00  0.00           H  
HETATM   68  H24 UNL     1       3.452  -2.299  -1.633  1.00  0.00           H  
HETATM   69  H25 UNL     1       4.762  -0.643  -0.332  1.00  0.00           H  
HETATM   70  H26 UNL     1       5.126  -1.786   0.934  1.00  0.00           H  
HETATM   71  H27 UNL     1       8.659  -2.576  -1.820  1.00  0.00           H  
HETATM   72  H28 UNL     1       7.804  -4.055  -2.235  1.00  0.00           H  
HETATM   73  H29 UNL     1       8.870  -4.007  -0.703  1.00  0.00           H  
HETATM   74  H30 UNL     1       3.372  -4.554   1.224  1.00  0.00           H  
HETATM   75  H31 UNL     1       1.891  -4.761   2.342  1.00  0.00           H  
HETATM   76  H32 UNL     1       1.804  -5.101   0.608  1.00  0.00           H  
HETATM   77  H33 UNL     1      -3.600  -4.625   3.823  1.00  0.00           H  
HETATM   78  H34 UNL     1      -2.274  -5.087   2.761  1.00  0.00           H  
HETATM   79  H35 UNL     1      -1.897  -4.244   4.359  1.00  0.00           H  
HETATM   80  H36 UNL     1      -5.940  -2.839   1.936  1.00  0.00           H  
HETATM   81  H37 UNL     1      -4.870  -3.006   4.802  1.00  0.00           H  
HETATM   82  H38 UNL     1      -6.615  -3.398   4.192  1.00  0.00           H  
CONECT    1    2    2   45   46
CONECT    2    3   47
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   48   49   50
CONECT    6    7    7   21
CONECT    7    8   51
CONECT    8    9   42   42
CONECT    9   10   52
CONECT   10   11   40   40
CONECT   11   12   12   53
CONECT   12   13   38
CONECT   13   14   14
CONECT   14   15   31
CONECT   15   16   16   54
CONECT   16   17   24
CONECT   17   18   55
CONECT   18   19   19   22
CONECT   19   20   56
CONECT   20   21   21
CONECT   22   23   24   24
CONECT   23   57   58   59
CONECT   24   25
CONECT   25   26   60   61
CONECT   26   27   62   63
CONECT   27   28   28   29
CONECT   29   30
CONECT   30   64   65   66
CONECT   31   32   38   38
CONECT   32   33   67   68
CONECT   33   34   69   70
CONECT   34   35   35   36
CONECT   36   37
CONECT   37   71   72   73
CONECT   38   39
CONECT   39   74   75   76
CONECT   40   41   42
CONECT   41   77   78   79
CONECT   42   43
CONECT   43   44   44   80
CONECT   44   81   82
END

HMDB0000810
     RDKit          3D
Dimethylprotoporphyrin IX dimethyl ester
 82 86  0  0  0  0  0  0  0  0999 V2000
   -4.9997    2.4618   -4.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5759    1.9120   -3.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912    1.3591   -1.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4851    0.7062   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9528    0.3631   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5005    0.3615    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4817   -0.3050    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4951   -1.1698    1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -1.1184    1.6778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -2.2067    2.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -2.6511    2.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -2.3548    1.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6581   -1.0845    1.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365   -0.9405    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739    0.2343   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    1.0590   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    0.7225   -1.5342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0372    1.8659   -1.7465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    2.0858   -2.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928    1.4858   -1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235    0.8617   -0.4122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    2.9601   -1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454    4.4409   -1.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    2.4556   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    3.2858   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    3.5219   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    4.3619   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    3.6893    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2773    5.7088   -0.3860 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607    6.4818    0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -2.1814    0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -2.5251   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9258   -1.7169   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -2.1425   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657   -1.5706   -2.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0384   -3.0805   -0.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549   -3.4710   -1.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954   -3.0268    1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.4423    1.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -2.9923    2.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014   -4.3183    3.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8708   -2.3480    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2687   -2.7757    2.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5955   -3.0788    4.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    2.9650   -4.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1447    2.6267   -4.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7066    1.7420   -3.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2056   -0.0683    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5235    1.3181   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2217   -0.3389   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3951   -0.0699    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5704   -0.2829    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -3.3047    3.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002    0.5311   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7196   -0.2985   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6217    2.7520   -3.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4476    4.6064   -2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749    4.9529   -1.9334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7436    4.8735   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    4.2708    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699    2.7403    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7459    2.6447   -1.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    4.1469   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820    6.2264    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9881    7.5501    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2069    6.1274    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9131   -3.6124   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524   -2.2995   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7622   -0.6434   -0.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -1.7861    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6590   -2.5763   -1.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8044   -4.0551   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8703   -4.0070   -0.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722   -4.5540    1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910   -4.7606    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8041   -5.1011    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -4.6254    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739   -5.0872    2.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -4.2441    4.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398   -2.8388    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8701   -3.0059    4.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6154   -3.3976    4.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 14 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 31 38  2  0
 38 39  1  0
 10 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  3
 20  3  1  0
 21  6  1  0
 42  8  2  0
 38 12  1  0
 24 16  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  5 48  1  0
  5 49  1  0
  5 50  1  0
  7 51  1  0
  9 52  1  0
 11 53  1  0
 15 54  1  0
 17 55  1  0
 19 56  1  0
 23 57  1  0
 23 58  1  0
 23 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 33 69  1  0
 33 70  1  0
 37 71  1  0
 37 72  1  0
 37 73  1  0
 39 74  1  0
 39 75  1  0
 39 76  1  0
 41 77  1  0
 41 78  1  0
 41 79  1  0
 43 80  1  0
 44 81  1  0
 44 82  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Dimethyl 3,8,13,17-tetramethyl-7,12-divinyl-21H,23H-porphine-2,18-dipropionate	HMDB
Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate	HMDB
Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid	HMDB
Dimethyl protoporphyrin IX	HMDB
Protoporphyrin dimethyl ester	HMDB
Protoporphyrin IX di-me ester	HMDB
Protoporphyrin IX dimethyl ester	HMDB
Methyl 3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid	HMDB

Chemical Formula

C₃₆H₃₈N₄O₄

Average Molecular Weight

590.7113

Monoisotopic Molecular Weight

590.289305724

IUPAC Name

methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate

Traditional Name

CAS Registry Number

5522-66-7

SMILES

COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C

InChI Identifier

InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-

InChI Key

WASRLAPXOHTNAX-MFBGAUBSSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0000810)
Cell membrane (HMDB: HMDB0000810)

Source

Endogenous

Endogenous (HMDB: HMDB0000810)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	6.4e-07 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	5.16	ALOGPS
logP	8.62	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	15.54	ChemAxon
pKa (Strongest Basic)	4.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	109.96 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	173.35 m³·mol⁻¹	ChemAxon
Polarizability	70.59 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	241.285	32859911
AllCCS	[M-H]-	230.26	32859911
DeepCCS	[M+H]+	248.118	30932474
DeepCCS	[M-H]-	246.293	30932474
DeepCCS	[M-2H]-	279.536	30932474
DeepCCS	[M+Na]+	253.828	30932474
AllCCS	[M+H]+	241.3	32859911
AllCCS	[M+H-H2O]+	239.7	32859911
AllCCS	[M+NH4]+	242.7	32859911
AllCCS	[M+Na]+	243.1	32859911
AllCCS	[M-H]-	230.3	32859911
AllCCS	[M+Na-2H]-	231.9	32859911
AllCCS	[M+HCOO]-	233.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Dimethylprotoporphyrin IX dimethyl ester	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C	5546.3	Standard polar	33892256
Dimethylprotoporphyrin IX dimethyl ester	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C	4333.2	Standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester	COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C	5650.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Dimethylprotoporphyrin IX dimethyl ester,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)OC)=C4C)[NH]3	5276.0	Semi standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)OC)=C4C)[NH]3	4422.4	Standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)OC)=C4C)[NH]3	6577.9	Standard polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C	5301.4	Semi standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C	4433.4	Standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C	6494.0	Standard polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,2TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C	5240.0	Semi standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,2TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C	4428.6	Standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,2TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C	6139.1	Standard polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)OC)=C4C)[NH]3	5402.1	Semi standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)OC)=C4C)[NH]3	4603.9	Standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)OC)=C4C)[NH]3	6545.2	Standard polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C(C)(C)C	5402.4	Semi standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C(C)(C)C	4621.2	Standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)OC)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C(C)(C)C	6454.6	Standard polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C(C)(C)C	5475.7	Semi standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C(C)(C)C	4760.0	Standard non polar	33892256
Dimethylprotoporphyrin IX dimethyl ester,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5C(CCC(=O)OC)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(CCC(=O)OC)=C4C)N3[Si](C)(C)C(C)(C)C	6101.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester GC-MS (Non-derivatized) - 70eV, Positive	splash10-05o0-0000190000-a623429b2f83681d73d3	2017-09-01	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 - Dimethylprotoporphyrin IX dimethyl ester 10V, Positive-QTOF	splash10-0a4l-0000090000-774674326ad0dac6319a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 20V, Positive-QTOF	splash10-0apl-0000390000-4e2136815d15249f634e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 40V, Positive-QTOF	splash10-052f-1000910000-9187995fb464c8ef2a70	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 10V, Negative-QTOF	splash10-052r-0000090000-160bde6cdb7c872647e8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 20V, Negative-QTOF	splash10-0550-0000090000-32a69aea6125b72177f5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 40V, Negative-QTOF	splash10-00bc-6000290000-92ad67b0d53ad4199eaf	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 10V, Positive-QTOF	splash10-052f-0000090000-30528377d3ace2ba6ba5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 20V, Positive-QTOF	splash10-0api-0000490000-4176d64c37e26119d9cd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 40V, Positive-QTOF	splash10-0kmi-3000960000-6193640cb6937e68fce7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 10V, Negative-QTOF	splash10-0a6r-0000090000-35d4c1f7cf629b759126	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 20V, Negative-QTOF	splash10-056s-0000590000-a75fe7ac6a5603f40949	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Dimethylprotoporphyrin IX dimethyl ester 40V, Negative-QTOF	splash10-00xr-0000930000-e95015955a0e465e95b7	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

FDB022258

KNApSAcK ID

Not Available

Chemspider ID

10229562

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5774

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1279261

References

Synthesis Reference

Jun, Ri Chol; Jin, Pak Song. Separation and purification of protoporphyrin IX. Choson Minjujuui Inmin Konghwaguk Kwahagwon Tongbo (1998), (6), 50-53.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Lee SH, Nam SY, Chung BC: Altered profile of endogenous steroids in the urine of patients with prolactinoma. Clin Biochem. 1998 Oct;31(7):529-35. [PubMed:9812172 ]
Nakajima O, Hashimoto Y, Iwasaki S: Erythroid differentiation-inducing activity of protoporphyrin IX and its analogs on human leukemia K562 cell line. Biochem Biophys Res Commun. 1994 Jan 28;198(2):720-7. [PubMed:8297384 ]
Pond AE, Roach MP, Sono M, Rux AH, Franzen S, Hu R, Thomas MR, Wilks A, Dou Y, Ikeda-Saito M, Ortiz de Montellano PR, Woodruff WH, Boxer SG, Dawson JH: Assignment of the heme axial ligand(s) for the ferric myoglobin (H93G) and heme oxygenase (H25A) cavity mutants as oxygen donors using magnetic circular dichroism. Biochemistry. 1999 Jun 8;38(23):7601-8. [PubMed:10360958 ]
Yee KK, Soo KC, Bay BH, Olivo M: A comparison of protoporphyrin IX and protoporphyrin IX dimethyl ester as a photosensitizer in poorly differentiated human nasopharyngeal carcinoma cells. Photochem Photobiol. 2002 Dec;76(6):678-82. [PubMed:12511050 ]

Showing metabocard for Dimethylprotoporphyrin IX dimethyl ester (HMDB0000810)

MOL for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

3D MOL for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

3D SDF for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

3D-SDF for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

PDB for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

3D PDB for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

SMILES for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

INCHI for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

Structure for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

3D Structure for HMDB0000810 (Dimethylprotoporphyrin IX dimethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra