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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

2020-02-26 21:22:36 UTC

HMDB ID

HMDB0000789

Secondary Accession Numbers

HMDB00789

Metabolite Identification

Common Name

Pentacarboxylporphyrin I

Description

Pentacarboxylporphyrin I 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. Pentacarboxylporphyrin I 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 pentacarboxylporphyrin I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Pentacarboxylporphyrin I.

Structure

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

  Mrv1652305231920132D          

 51 55  0  0  0  0            999 V2000
   27.6054  -16.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3715  -18.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5687  -22.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9950  -17.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0474  -17.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0226  -20.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0751  -20.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3952  -16.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6984  -18.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4370  -22.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3136  -20.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0484  -15.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4594  -18.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1061  -23.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5991  -19.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7008  -20.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0944  -16.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1967  -17.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2422  -18.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8458  -17.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2698  -19.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264  -18.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1967  -20.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8734  -20.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264  -19.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9204  -16.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0420  -18.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1765  -13.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8769  -18.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2642  -24.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1701  -19.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2588  -21.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3450  -14.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0114  -17.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4150  -23.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8846  -20.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8405  -21.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
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 27 28  1  0  0  0  0
 29 32  2  0  0  0  0
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 33 42  1  0  0  0  0
 33 47  2  0  0  0  0
 34 43  1  0  0  0  0
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 35 44  1  0  0  0  0
 35 49  2  0  0  0  0
 36 45  1  0  0  0  0
 36 50  2  0  0  0  0
 37 46  1  0  0  0  0
 37 51  2  0  0  0  0
M  END

HMDB0000789
     RDKit          3D
Pentacarboxylporphyrin I
 89 93  0  0  0  0  0  0  0  0999 V2000
   -5.4640    2.4633    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    1.4597    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    0.1603    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317   -0.6454    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473   -1.4793    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867   -0.6918   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    0.5581   -0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -1.3326   -2.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.3910    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8103   -2.3366    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1600   -1.2616   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.0327   -0.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.8346   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.2580    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.8428    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652305231920132D          

 51 55  0  0  0  0            999 V2000
   27.6054  -16.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3715  -18.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5687  -22.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9950  -17.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.5991  -19.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.0944  -16.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1967  -17.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2422  -18.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8458  -17.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2698  -19.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264  -18.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1967  -20.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8734  -20.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8264  -19.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9204  -16.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0420  -18.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0420  -19.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0280  -18.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1220  -21.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480  -21.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0280  -19.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5233  -14.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1159  -18.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5951  -23.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8846  -20.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6000  -20.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5074  -18.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7740  -19.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.2947  -19.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.5350  -20.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.1765  -13.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.8769  -18.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2642  -24.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1701  -19.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.2588  -21.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3450  -14.7729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.0114  -17.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4150  -23.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8846  -20.8992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8405  -21.2717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  5 22  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 28  1  0  0  0  0
 16 37  1  0  0  0  0
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 19 39  1  0  0  0  0
 20 38  1  0  0  0  0
 21 28  2  0  0  0  0
 21 39  1  0  0  0  0
 22 29  1  0  0  0  0
 22 40  2  0  0  0  0
 23 31  1  0  0  0  0
 23 41  1  0  0  0  0
 24 30  1  0  0  0  0
 24 41  2  0  0  0  0
 25 32  1  0  0  0  0
 25 40  1  0  0  0  0
 27 28  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  2  0  0  0  0
 33 42  1  0  0  0  0
 33 47  2  0  0  0  0
 34 43  1  0  0  0  0
 34 48  2  0  0  0  0
 35 44  1  0  0  0  0
 35 49  2  0  0  0  0
 36 45  1  0  0  0  0
 36 50  2  0  0  0  0
 37 46  1  0  0  0  0
 37 51  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000789

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H38N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h13-16,39,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-

> <INCHI_KEY>
YDYIPLSPVWGSRD-TXUIXYGZSA-N

> <FORMULA>
C37H38N4O10

> <MOLECULAR_WEIGHT>
698.7184

> <EXACT_MASS>
698.258793456

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
76.90934378710354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
4.086218112683347

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
3.696783738211419

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.312916781791077

> <JCHEM_PKA_STRONGEST_BASIC>
5.148169822113211

> <JCHEM_POLAR_SURFACE_AREA>
243.85999999999996

> <JCHEM_REFRACTIVITY>
182.5222000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000789
     RDKit          3D
Pentacarboxylporphyrin I
 89 93  0  0  0  0  0  0  0  0999 V2000
   -5.4640    2.4633    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    1.4597    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    0.1603    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317   -0.6454    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473   -1.4793    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867   -0.6918   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    0.5581   -0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -1.3326   -2.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.3910    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.7172    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -2.3366    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -1.9671    0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -2.8020   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -2.5116   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.2616   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.0327   -0.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.8346   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.2580    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.8428    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    2.3680    0.9218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    3.1466    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    3.0325    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.8207    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    0.6551    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    4.1439   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    5.2473   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    3.9367   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    4.7921   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    5.7389   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    6.5378   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    6.3706   -2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    7.5180   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    0.1721    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    0.7486    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    1.3372    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540    0.4767   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -0.6970   -0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.0561   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1726    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -2.3084    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.8445    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -2.3234    2.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -3.8860    3.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -3.7767   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -4.8683   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -5.9085   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -6.6119   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -6.3178    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -7.5951    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -3.5288   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -4.2519   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0453    3.2906    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    1.9923    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2336   -2.2116    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -2.1453    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4772   -1.2081   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1683   -3.4045   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.2011   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    2.8713   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.5423    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    3.9157    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    6.1955   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8935    5.3340   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    5.2535    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    6.4885   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    8.4444   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    1.5568    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6384    1.7208    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148    1.2597   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -3.0786    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2158   -4.4276   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -5.3559   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5377   -8.4053    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7931   -3.5934   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -5.2484   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
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 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 17 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 13 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 44 50  2  0
 50 51  1  0
 23  2  1  0
 24  9  1  0
 50 11  1  0
 39 15  2  0
 27 19  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  8 59  1  0
 10 60  1  0
 14 61  1  0
 16 62  1  0
 18 63  1  0
 20 64  1  0
 22 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 29 71  1  0
 29 72  1  0
 32 73  1  0
 34 74  1  0
 34 75  1  0
 35 76  1  0
 35 77  1  0
 38 78  1  0
 40 79  1  0
 40 80  1  0
 43 81  1  0
 45 82  1  0
 45 83  1  0
 46 84  1  0
 46 85  1  0
 49 86  1  0
 51 87  1  0
 51 88  1  0
 51 89  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      51.530 -30.114   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      47.360 -34.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      51.462 -41.598   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      55.991 -33.257   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      50.488 -33.257   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      56.042 -38.553   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      50.540 -38.553   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      54.871 -30.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      59.170 -34.175   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      54.949 -41.696   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      47.252 -37.472   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      54.224 -28.698   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      60.591 -34.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      54.331 -43.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      45.918 -36.702   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      59.175 -37.577   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      52.443 -31.354   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.501 -32.793   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      56.452 -34.696   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      51.979 -32.844   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      56.504 -37.063   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      50.076 -34.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      54.501 -38.965   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      52.030 -39.017   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      50.076 -37.114   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      53.985 -31.354   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      57.945 -35.108   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      57.945 -36.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      48.586 -35.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.494 -40.456   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      54.036 -40.456   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      48.586 -36.702   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      55.110 -27.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      61.816 -33.838   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      55.244 -44.347   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      44.585 -37.472   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      58.987 -39.106   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      53.214 -33.822   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0      55.578 -35.931   0.000  0.00  0.00           N+0
HETATM   40  N   UNK     0      50.950 -35.931   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0      53.265 -38.040   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0      54.463 -26.041   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      63.237 -34.433   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      54.627 -45.758   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      43.251 -36.702   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      60.216 -40.033   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      56.644 -27.576   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      61.621 -32.310   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      56.775 -44.177   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      44.585 -39.012   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      57.569 -39.707   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   18   19                                                       
CONECT    5   20   22                                                       
CONECT    6   21   23                                                       
CONECT    7   24   25                                                       
CONECT    8   12   26                                                       
CONECT    9   13   27                                                       
CONECT   10   14   31                                                       
CONECT   11   15   32                                                       
CONECT   12    8   33                                                       
CONECT   13    9   34                                                       
CONECT   14   10   35                                                       
CONECT   15   11   36                                                       
CONECT   16   28   37                                                       
CONECT   17    1   20   26                                                  
CONECT   18    4   26   38                                                  
CONECT   19    4   27   39                                                  
CONECT   20    5   17   38                                                  
CONECT   21    6   28   39                                                  
CONECT   22    5   29   40                                                  
CONECT   23    6   31   41                                                  
CONECT   24    7   30   41                                                  
CONECT   25    7   32   40                                                  
CONECT   26    8   17   18                                                  
CONECT   27    9   19   28                                                  
CONECT   28   16   21   27                                                  
CONECT   29    2   22   32                                                  
CONECT   30    3   24   31                                                  
CONECT   31   10   23   30                                                  
CONECT   32   11   25   29                                                  
CONECT   33   12   42   47                                                  
CONECT   34   13   43   48                                                  
CONECT   35   14   44   49                                                  
CONECT   36   15   45   50                                                  
CONECT   37   16   46   51                                                  
CONECT   38   18   20                                                       
CONECT   39   19   21                                                       
CONECT   40   22   25                                                       
CONECT   41   23   24                                                       
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44   35                                                            
CONECT   45   36                                                            
CONECT   46   37                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50   36                                                            
CONECT   51   37                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0000789
HETATM    1  C1  UNL     1      -5.464   2.463   1.584  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.383   1.460   1.329  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.523   0.160   1.310  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.732  -0.645   1.523  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.047  -1.479   0.301  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.287  -0.692  -0.912  1.00  0.00           C  
HETATM    7  O1  UNL     1      -6.227   0.558  -0.906  1.00  0.00           O  
HETATM    8  O2  UNL     1      -6.585  -1.333  -2.093  1.00  0.00           O  
HETATM    9  C7  UNL     1      -3.168  -0.391   1.024  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.808  -1.717   0.936  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.810  -2.337   0.217  1.00  0.00           C  
HETATM   12  N1  UNL     1      -0.536  -1.967   0.263  1.00  0.00           N  
HETATM   13  C10 UNL     1       0.196  -2.802  -0.503  1.00  0.00           C  
HETATM   14  C11 UNL     1       1.570  -2.512  -0.545  1.00  0.00           C  
HETATM   15  C12 UNL     1       2.160  -1.262  -0.290  1.00  0.00           C  
HETATM   16  N2  UNL     1       1.762  -0.033  -0.639  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.607   0.835  -0.051  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.431   2.258   0.027  1.00  0.00           C  
HETATM   19  C15 UNL     1       1.138   2.843   0.205  1.00  0.00           C  
HETATM   20  N3  UNL     1       0.107   2.368   0.922  1.00  0.00           N  
HETATM   21  C16 UNL     1      -0.947   3.147   0.612  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.293   3.033   0.982  1.00  0.00           C  
HETATM   23  C18 UNL     1      -3.005   1.821   1.070  1.00  0.00           C  
HETATM   24  N4  UNL     1      -2.356   0.655   0.900  1.00  0.00           N  
HETATM   25  C19 UNL     1      -0.576   4.144  -0.306  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.385   5.247  -0.925  1.00  0.00           C  
HETATM   27  C21 UNL     1       0.759   3.937  -0.555  1.00  0.00           C  
HETATM   28  C22 UNL     1       1.599   4.792  -1.483  1.00  0.00           C  
HETATM   29  C23 UNL     1       2.465   5.739  -0.705  1.00  0.00           C  
HETATM   30  C24 UNL     1       3.258   6.538  -1.673  1.00  0.00           C  
HETATM   31  O3  UNL     1       3.151   6.371  -2.917  1.00  0.00           O  
HETATM   32  O4  UNL     1       4.168   7.518  -1.275  1.00  0.00           O  
HETATM   33  C25 UNL     1       3.585   0.172   0.682  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.712   0.749   1.487  1.00  0.00           C  
HETATM   35  C27 UNL     1       5.789   1.337   0.635  1.00  0.00           C  
HETATM   36  C28 UNL     1       6.454   0.477  -0.330  1.00  0.00           C  
HETATM   37  O5  UNL     1       6.159  -0.697  -0.519  1.00  0.00           O  
HETATM   38  O6  UNL     1       7.500   1.056  -1.080  1.00  0.00           O  
HETATM   39  C29 UNL     1       3.305  -1.173   0.537  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.070  -2.308   1.173  1.00  0.00           C  
HETATM   41  C31 UNL     1       3.307  -2.844   2.334  1.00  0.00           C  
HETATM   42  O7  UNL     1       2.212  -2.323   2.614  1.00  0.00           O  
HETATM   43  O8  UNL     1       3.763  -3.886   3.102  1.00  0.00           O  
HETATM   44  C32 UNL     1      -0.671  -3.777  -1.084  1.00  0.00           C  
HETATM   45  C33 UNL     1      -0.306  -4.868  -1.997  1.00  0.00           C  
HETATM   46  C34 UNL     1       0.610  -5.908  -1.448  1.00  0.00           C  
HETATM   47  C35 UNL     1       0.099  -6.612  -0.250  1.00  0.00           C  
HETATM   48  O9  UNL     1      -1.014  -6.318   0.228  1.00  0.00           O  
HETATM   49  O10 UNL     1       0.871  -7.595   0.329  1.00  0.00           O  
HETATM   50  C36 UNL     1      -1.900  -3.529  -0.671  1.00  0.00           C  
HETATM   51  C37 UNL     1      -3.157  -4.252  -0.989  1.00  0.00           C  
HETATM   52  H1  UNL     1      -5.808   2.845   0.616  1.00  0.00           H  
HETATM   53  H2  UNL     1      -5.045   3.291   2.182  1.00  0.00           H  
HETATM   54  H3  UNL     1      -6.272   1.992   2.182  1.00  0.00           H  
HETATM   55  H4  UNL     1      -5.637  -1.278   2.429  1.00  0.00           H  
HETATM   56  H5  UNL     1      -6.610   0.059   1.621  1.00  0.00           H  
HETATM   57  H6  UNL     1      -5.234  -2.212   0.062  1.00  0.00           H  
HETATM   58  H7  UNL     1      -6.939  -2.145   0.500  1.00  0.00           H  
HETATM   59  H8  UNL     1      -7.477  -1.208  -2.586  1.00  0.00           H  
HETATM   60  H9  UNL     1      -3.413  -2.451   1.551  1.00  0.00           H  
HETATM   61  H10 UNL     1       2.168  -3.405  -0.785  1.00  0.00           H  
HETATM   62  H11 UNL     1       0.924   0.201  -1.348  1.00  0.00           H  
HETATM   63  H12 UNL     1       3.299   2.871  -0.053  1.00  0.00           H  
HETATM   64  H13 UNL     1       0.119   1.542   1.673  1.00  0.00           H  
HETATM   65  H14 UNL     1      -2.894   3.916   1.210  1.00  0.00           H  
HETATM   66  H15 UNL     1      -0.919   6.196  -0.579  1.00  0.00           H  
HETATM   67  H16 UNL     1      -2.445   5.154  -0.676  1.00  0.00           H  
HETATM   68  H17 UNL     1      -1.172   5.193  -2.013  1.00  0.00           H  
HETATM   69  H18 UNL     1       2.183   4.102  -2.106  1.00  0.00           H  
HETATM   70  H19 UNL     1       0.893   5.334  -2.133  1.00  0.00           H  
HETATM   71  H20 UNL     1       3.101   5.253   0.036  1.00  0.00           H  
HETATM   72  H21 UNL     1       1.811   6.489  -0.174  1.00  0.00           H  
HETATM   73  H22 UNL     1       4.134   8.444  -1.719  1.00  0.00           H  
HETATM   74  H23 UNL     1       4.242   1.557   2.121  1.00  0.00           H  
HETATM   75  H24 UNL     1       5.089  -0.044   2.157  1.00  0.00           H  
HETATM   76  H25 UNL     1       5.485   2.281   0.111  1.00  0.00           H  
HETATM   77  H26 UNL     1       6.638   1.721   1.319  1.00  0.00           H  
HETATM   78  H27 UNL     1       7.415   1.260  -2.056  1.00  0.00           H  
HETATM   79  H28 UNL     1       4.264  -3.079   0.404  1.00  0.00           H  
HETATM   80  H29 UNL     1       5.027  -1.943   1.571  1.00  0.00           H  
HETATM   81  H30 UNL     1       3.099  -4.569   3.429  1.00  0.00           H  
HETATM   82  H31 UNL     1       0.216  -4.428  -2.905  1.00  0.00           H  
HETATM   83  H32 UNL     1      -1.228  -5.356  -2.401  1.00  0.00           H  
HETATM   84  H33 UNL     1       1.659  -5.581  -1.328  1.00  0.00           H  
HETATM   85  H34 UNL     1       0.686  -6.734  -2.243  1.00  0.00           H  
HETATM   86  H35 UNL     1       0.538  -8.405   0.806  1.00  0.00           H  
HETATM   87  H36 UNL     1      -3.758  -4.437  -0.049  1.00  0.00           H  
HETATM   88  H37 UNL     1      -3.793  -3.593  -1.604  1.00  0.00           H  
HETATM   89  H38 UNL     1      -2.977  -5.248  -1.401  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7    7    8
CONECT    8   59
CONECT    9   10   10   24
CONECT   10   11   60
CONECT   11   12   12   50
CONECT   12   13
CONECT   13   14   14   44
CONECT   14   15   61
CONECT   15   16   39   39
CONECT   16   17   62
CONECT   17   18   33   33
CONECT   18   19   19   63
CONECT   19   20   27
CONECT   20   21   64
CONECT   21   22   22   25
CONECT   22   23   65
CONECT   23   24   24
CONECT   25   26   27   27
CONECT   26   66   67   68
CONECT   27   28
CONECT   28   29   69   70
CONECT   29   30   71   72
CONECT   30   31   31   32
CONECT   32   73
CONECT   33   34   39
CONECT   34   35   74   75
CONECT   35   36   76   77
CONECT   36   37   37   38
CONECT   38   78
CONECT   39   40
CONECT   40   41   79   80
CONECT   41   42   42   43
CONECT   43   81
CONECT   44   45   50   50
CONECT   45   46   82   83
CONECT   46   47   84   85
CONECT   47   48   48   49
CONECT   49   86
CONECT   50   51
CONECT   51   87   88   89
END

HMDB0000789
     RDKit          3D
Pentacarboxylporphyrin I
 89 93  0  0  0  0  0  0  0  0999 V2000
   -5.4640    2.4633    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3825    1.4597    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5232    0.1603    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317   -0.6454    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0473   -1.4793    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2867   -0.6918   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2273    0.5581   -0.9064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -1.3326   -2.0927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1680   -0.3910    1.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8082   -1.7172    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8103   -2.3366    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5361   -1.9671    0.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -2.8020   -0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5704   -2.5116   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.2616   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -0.0327   -0.6393 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    0.8346   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    2.2580    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383    2.8428    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1066    2.3680    0.9218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    3.1466    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2930    3.0325    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.8207    1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556    0.6551    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5765    4.1439   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    5.2473   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7588    3.9367   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    4.7921   -1.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    5.7389   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    6.5378   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    6.3706   -2.9167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678    7.5180   -1.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855    0.1721    0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7121    0.7486    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    1.3372    0.6353 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540    0.4767   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594   -0.6970   -0.5192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    1.0561   -1.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048   -1.1726    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -2.3084    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.8445    2.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122   -2.3234    2.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -3.8860    3.1021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708   -3.7767   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -4.8683   -1.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6103   -5.9085   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0990   -6.6119   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139   -6.3178    0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -7.5951    0.3286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996   -3.5288   -0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1570   -4.2519   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8082    2.8446    0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0453    3.2906    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2720    1.9923    2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6369   -1.2784    2.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100    0.0591    1.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2336   -2.2116    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9386   -2.1453    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4772   -1.2081   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4128   -2.4511    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -3.4045   -0.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    0.2011   -1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2994    2.8713   -0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186    1.5423    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937    3.9157    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    6.1955   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.1541   -0.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    5.1926   -2.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    4.1025   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8935    5.3340   -2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1009    5.2535    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8113    6.4885   -0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341    8.4444   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418    1.5568    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.0442    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4845    2.2810    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6384    1.7208    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4148    1.2597   -2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2638   -3.0786    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -1.9428    1.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -4.5695    3.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2158   -4.4276   -2.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -5.3559   -2.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6590   -5.5807   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6864   -6.7337   -2.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377   -8.4053    0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -4.4369   -0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7931   -3.5934   -1.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -5.2484   -1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
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  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
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 51 89  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
21H,23H-Porphinepentacarboxylate	HMDB
21H,23H-Porphinepentacarboxylic acid	HMDB
3-(Carboxymethyl)-8,13,17-trimethyl-2,7,12,18-porphinetetrapropionate	HMDB
3-(Carboxymethyl)-8,13,17-trimethyl-2,7,12,18-porphinetetrapropionic acid	HMDB
Pentacarboxylic acid porphyrin I	HMDB
Pentacarboxyporphyrin I	HMDB
3-[10,14,19-Tris(2-carboxyethyl)-15-(carboxymethyl)-5,9,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl]propanoate	HMDB

Chemical Formula

C₃₇H₃₈N₄O₁₀

Average Molecular Weight

698.7184

Monoisotopic Molecular Weight

698.258793456

IUPAC Name

3-[10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6,8(23),9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

28100-78-9

SMILES

CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O

InChI Identifier

InChI=1S/C37H38N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h13-16,39,41H,4-12H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16-

InChI Key

YDYIPLSPVWGSRD-TXUIXYGZSA-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

Not Available

Liver (HMDB: HMDB0000789)

Cellular substructure

Cytoplasm (HMDB: HMDB0000789)

Organelle

Mitochondrion (HMDB: HMDB0000789)

Source

Endogenous

Endogenous (HMDB: HMDB0000789)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.033 g/L	ALOGPS
logP	1.89	ALOGPS
logP	4.09	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	5.15	ChemAxon
Physiological Charge	-5	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	243.86 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	182.52 m³·mol⁻¹	ChemAxon
Polarizability	76.91 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]+	257.393	32859911
AllCCS	[M-H]-	257.634	32859911
DeepCCS	[M+H]+	267.79	30932474
DeepCCS	[M-H]-	266.067	30932474
DeepCCS	[M-2H]-	300.1	30932474
DeepCCS	[M+Na]+	274.04	30932474
AllCCS	[M+H]+	257.4	32859911
AllCCS	[M+H-H2O]+	256.6	32859911
AllCCS	[M+NH4]+	258.1	32859911
AllCCS	[M+Na]+	258.3	32859911
AllCCS	[M-H]-	257.6	32859911
AllCCS	[M+Na-2H]-	261.2	32859911
AllCCS	[M+HCOO]-	265.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentacarboxylporphyrin I	CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O	7128.2	Standard polar	33892256
Pentacarboxylporphyrin I	CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O	4393.1	Standard non polar	33892256
Pentacarboxylporphyrin I	CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(CC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)C(C)=C3CCC(O)=O	7036.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udu-1000009000-2703486bfcd36e6f5b32	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxylporphyrin I GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	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 - Pentacarboxylporphyrin I 10V, Positive-QTOF	splash10-01qi-0000009000-d9c4863a3b0a9141800f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 20V, Positive-QTOF	splash10-000l-0000019000-17836b1beaed85b5eacb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 40V, Positive-QTOF	splash10-002f-0000097000-4308c7942930b6f37f32	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 10V, Negative-QTOF	splash10-0fbj-0000009000-8d0e1d7a58dcfe4bf2e6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 20V, Negative-QTOF	splash10-0550-0000009000-e9b0fabad4afa0602632	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 40V, Negative-QTOF	splash10-0a4r-3000009000-be42cc4c723aaff7d60c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 10V, Positive-QTOF	splash10-0f8j-0000009000-f407ea0c123f2f90370a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 20V, Positive-QTOF	splash10-000l-0000049000-078dde0a9f0798e63528	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 40V, Positive-QTOF	splash10-0a4r-0000019000-998ba53fb6b34a9f9771	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 10V, Negative-QTOF	splash10-000i-0000009000-97a8d41372ed4994677f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 20V, Negative-QTOF	splash10-0a4r-0000029000-c9efae6106936350637e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxylporphyrin I 40V, Negative-QTOF	splash10-0a4i-0000039000-e63ba22e116f24a93780	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Liver

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

FDB022244

KNApSAcK ID

Not Available

Chemspider ID

147620

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5755

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

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. Uroporphyrinogen decarboxylase

General function:: Involved in uroporphyrinogen decarboxylase activity
Specific function:: Catalyzes the decarboxylation of four acetate groups of uroporphyrinogen-III to yield coproporphyrinogen-III.
Gene Name:: UROD
Uniprot ID:: P06132
Molecular weight:: 40786.58

Showing metabocard for Pentacarboxylporphyrin I (HMDB0000789)

MOL for HMDB0000789 (Pentacarboxylporphyrin I)

3D MOL for HMDB0000789 (Pentacarboxylporphyrin I)

3D SDF for HMDB0000789 (Pentacarboxylporphyrin I)

3D-SDF for HMDB0000789 (Pentacarboxylporphyrin I)

PDB for HMDB0000789 (Pentacarboxylporphyrin I)

3D PDB for HMDB0000789 (Pentacarboxylporphyrin I)

SMILES for HMDB0000789 (Pentacarboxylporphyrin I)

INCHI for HMDB0000789 (Pentacarboxylporphyrin I)

Structure for HMDB0000789 (Pentacarboxylporphyrin I)

3D Structure for HMDB0000789 (Pentacarboxylporphyrin I)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes