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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 21:22:32 UTC

HMDB ID

HMDB0000728

Secondary Accession Numbers

HMDB00728

Metabolite Identification

Common Name

Hydroxypropionic porphyrin III

Description

Hydroxypropionic porphyrin III is a porphyrin isolated only in patients with porphyria cutanea tarda. Porphyria cutanea tarda (PCT) is a metabolic disorder of haeme biosynthesis caused by decreased activity of uroporphyrinogen decarboxylase. Porphyria cutanea tarda is manifest by fragility, erosions, bullae, milia and scars on sun-exposed skin. Excess porphyrins in the skin interact with light of approximately 400 nm-wavelength radiant energy, forming reactive oxygen species. Porphyria cutanea tarda is categorized as familial, acquired or toxic. Factors that may induce clinical expression of PCT in susceptible individuals include alcohol, oestrogen, iron, polyhalogenated compounds and viral infections. Porphyria cutanea tarda is associated with an increased incidence of the haemochromatosis gene. Treatments for PCT include withdrawal of aggravating factors, phlebotomy and oral antimalarial medications. Porphyria cutanea tarda is associated with hepatic iron overload and responds to iron-reduction therapy. Porphyria cutanea tarda is the most common porphyria, followed by acute intermittent porphyria and erythropoietic protoporphyria. The molecular genetics of the porphyrias is very heterogenous. (PMID: 16315139 , 7655298 , 11105361 ).

Structure

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

Untitled Document-8
  Mrv1652305231919472D          

 57 61  0  0  0  0            999 V2000
   -1.2088    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0459    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9823    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    1.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880    1.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    2.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9939    2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    2.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    1.6437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5020    3.6395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  4 21  1  0  0  0  0
 21 11  2  0  0  0  0
 14 22  1  0  0  0  0
 16 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 19  2  0  0  0  0
  1 24  1  0  0  0  0
 24  9  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  2 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 42 44  2  0  0  0  0
 40  7  1  0  0  0  0
 35 17  1  0  0  0  0
 13 25  1  0  0  0  0
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 55 57  2  0  0  0  0
  3 56  1  0  0  0  0
  8 52  1  0  0  0  0
 18 48  1  0  0  0  0
M  END

HMDB0000728
     RDKit          3D
Hydroxypropionic porphyrin III
 95 99  0  0  0  0  0  0  0  0999 V2000
   -1.1396    5.8772   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    4.4310   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    3.8731   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    4.6227    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    5.1204    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    4.2012    2.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    2.9680    2.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    4.8156    4.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    2.4272   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    1.3234    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.0288    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -0.6942    0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.9674   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -3.0793    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -3.0969   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -1.9749   -0.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -2.1644   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.0930   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    0.2678   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.8941   -1.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    2.2063   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    3.2965   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    3.3713   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.2059   -0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    2.4438   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    3.7586   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    4.2196    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    3.5556    1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6635    1.2157   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    0.9996   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    0.8453   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    0.6323   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3412    0.4550   -2.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -3.5116   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -4.1680   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -3.3687    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528   -3.6912    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -2.2487    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -4.0733    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -5.4759    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -5.5402    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -4.8678    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -5.5080    2.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -3.5670    3.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7243   -3.3969   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476   -3.6235   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -2.8998   -3.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0958   -0.6460   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -0.5805   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560   -1.8333    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9305   -2.7872    0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8829    5.8733    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    5.7748    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    5.2543    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4466   -4.0810    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7852    1.7662   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    0.0060   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7889   -5.1667    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -4.2642   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -2.2601    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -5.8619    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -6.1548    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -6.6119    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -5.0551    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -3.4416    4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -4.2412   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -3.2040   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -4.5617   -4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.3659   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -1.3435   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076    0.3145    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307   -0.4978   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413   -1.7514    2.8059 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
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M  END

Untitled Document-8
  Mrv1652305231919472D          

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 18 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000728

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)C2=N\C\1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15-

> <INCHI_KEY>
NGHBDJAOMFYFRP-PKXAPQLQSA-N

> <FORMULA>
C39H38N4O14

> <MOLECULAR_WEIGHT>
786.7374

> <EXACT_MASS>
786.238451944

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
82.56543446824679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,14,19-tris(2-carboxyethyl)-5,15,20-tris(carboxymethyl)-9-methyl-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]propanoic acid

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
2.8563711067788637

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.5752464051379174

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2022260001958283

> <JCHEM_PKA_STRONGEST_BASIC>
5.126686858369359

> <JCHEM_POLAR_SURFACE_AREA>
318.46

> <JCHEM_REFRACTIVITY>
195.05500000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[10,14,19-tris(2-carboxyethyl)-5,15,20-tris(carboxymethyl)-9-methyl-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]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000728
     RDKit          3D
Hydroxypropionic porphyrin III
 95 99  0  0  0  0  0  0  0  0999 V2000
   -1.1396    5.8772   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    4.4310   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    3.8731   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    4.6227    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    5.1204    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    4.2012    2.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    2.9680    2.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    4.8156    4.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    2.4272   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    1.3234    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.0288    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -0.6942    0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.9674   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3686   -3.0969   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2550   -2.1644   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6784    0.2678   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4680    3.3713   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.2059   -0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5513   -3.5116   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -4.1680   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9528   -3.6912    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4117   -4.0733    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -5.4759    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -5.5402    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -4.8678    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -5.5080    2.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7243   -3.3969   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0958   -0.6460   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6473   -2.0171    1.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6517    5.7748    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    5.2543    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.6462    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.2710    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Untitled Document-8                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.256   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.819   3.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.686   2.555   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.700   1.334   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.256   1.998   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.964   3.068   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.254   4.686   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.855   5.494   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.621   4.456   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.314   3.068   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.934  -1.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.364  -3.471   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.975  -4.362   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.816  -3.412   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.458  -1.976   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.287  -2.737   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.826  -3.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.687  -1.785   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.705  -0.544   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.287  -1.204   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -4.031  -0.438   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.885  -3.757   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.096   1.637   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.822   4.666   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.886  -5.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.122  -6.819   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.944  -8.348   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.180  -9.267   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.531  -8.959   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.402   5.407   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.459   6.624   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.041   8.050   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.098   9.267   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.567   8.258   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.394  -4.548   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.917  -4.773   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.485  -6.204   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.008  -6.428   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.529  -7.412   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.650   5.336   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.786   6.870   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.183   7.519   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       6.318   9.053   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       7.443   6.634   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.805  -4.014   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       6.225   0.956   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.995  -0.378   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.225  -1.712   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.535  -0.378   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -0.937   6.794   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.324   7.678   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.720   7.028   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       0.189   9.212   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -8.535   3.889   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.995   3.889   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.225   2.555   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.225   5.222   0.000  0.00  0.00           O+0
CONECT    1    2    5   24                                                  
CONECT    2    1    3   30                                                  
CONECT    3    2    4   56                                                  
CONECT    4    3    5   21                                                  
CONECT    5    4    1                                                       
CONECT    6    7   10   23                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   52                                                  
CONECT    9    8   10   24                                                  
CONECT   10    9    6                                                       
CONECT   11   12   15   21                                                  
CONECT   12   11   13   45                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   22                                                  
CONECT   15   14   11                                                       
CONECT   16   17   20   22                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   48                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   16                                                       
CONECT   21    4   11                                                       
CONECT   22   14   16                                                       
CONECT   23    6   19                                                       
CONECT   24    1    9                                                       
CONECT   25   26   13                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   31    2                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   36   17                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   41    7                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   12                                                            
CONECT   46   47                                                            
CONECT   47   46   48   49                                                  
CONECT   48   47   18                                                       
CONECT   49   47                                                            
CONECT   50   51                                                            
CONECT   51   50   52   53                                                  
CONECT   52   51    8                                                       
CONECT   53   51                                                            
CONECT   54   55                                                            
CONECT   55   54   56   57                                                  
CONECT   56   55    3                                                       
CONECT   57   55                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  122    0
END

COMPND    HMDB0000728
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HETATM    2  C2  UNL     1      -1.407   4.431  -0.524  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.518   3.873  -0.114  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.745   4.623   0.214  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.737   5.120   1.601  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.643   4.201   2.718  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.577   2.968   2.752  1.00  0.00           O  
HETATM    8  O2  UNL     1      -3.621   4.816   4.002  1.00  0.00           O  
HETATM    9  C7  UNL     1      -2.357   2.427  -0.118  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.161   1.323   0.155  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.816  -0.029   0.030  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.707  -0.694   0.389  1.00  0.00           N  
HETATM   13  C10 UNL     1      -1.871  -1.967  -0.002  1.00  0.00           C  
HETATM   14  C11 UNL     1      -1.015  -3.079   0.099  1.00  0.00           C  
HETATM   15  C12 UNL     1       0.369  -3.097  -0.066  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.922  -1.975  -0.566  1.00  0.00           N  
HETATM   17  C13 UNL     1       2.255  -2.164  -0.688  1.00  0.00           C  
HETATM   18  C14 UNL     1       3.013  -1.093  -1.185  1.00  0.00           C  
HETATM   19  C15 UNL     1       2.678   0.268  -1.148  1.00  0.00           C  
HETATM   20  N3  UNL     1       1.514   0.894  -1.377  1.00  0.00           N  
HETATM   21  C16 UNL     1       1.726   2.206  -1.173  1.00  0.00           C  
HETATM   22  C17 UNL     1       0.834   3.297  -1.258  1.00  0.00           C  
HETATM   23  C18 UNL     1      -0.468   3.371  -0.811  1.00  0.00           C  
HETATM   24  N4  UNL     1      -1.078   2.206  -0.555  1.00  0.00           N  
HETATM   25  C19 UNL     1       3.063   2.444  -0.807  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.745   3.759  -0.500  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.348   4.220   0.826  1.00  0.00           C  
HETATM   28  O3  UNL     1       2.551   3.556   1.527  1.00  0.00           O  
HETATM   29  O4  UNL     1       3.847   5.401   1.333  1.00  0.00           O  
HETATM   30  C22 UNL     1       3.663   1.216  -0.793  1.00  0.00           C  
HETATM   31  C23 UNL     1       5.124   1.000  -0.474  1.00  0.00           C  
HETATM   32  C24 UNL     1       5.928   0.845  -1.714  1.00  0.00           C  
HETATM   33  C25 UNL     1       7.360   0.632  -1.381  1.00  0.00           C  
HETATM   34  O5  UNL     1       7.704   0.611  -0.172  1.00  0.00           O  
HETATM   35  O6  UNL     1       8.341   0.455  -2.345  1.00  0.00           O  
HETATM   36  C26 UNL     1       2.551  -3.512  -0.230  1.00  0.00           C  
HETATM   37  C27 UNL     1       3.879  -4.168  -0.185  1.00  0.00           C  
HETATM   38  C28 UNL     1       4.752  -3.369   0.710  1.00  0.00           C  
HETATM   39  O7  UNL     1       5.953  -3.691   0.907  1.00  0.00           O  
HETATM   40  O8  UNL     1       4.281  -2.249   1.356  1.00  0.00           O  
HETATM   41  C29 UNL     1       1.412  -4.073   0.148  1.00  0.00           C  
HETATM   42  C30 UNL     1       1.246  -5.476   0.666  1.00  0.00           C  
HETATM   43  C31 UNL     1       1.000  -5.540   2.146  1.00  0.00           C  
HETATM   44  C32 UNL     1      -0.176  -4.868   2.655  1.00  0.00           C  
HETATM   45  O9  UNL     1      -1.283  -5.508   2.616  1.00  0.00           O  
HETATM   46  O10 UNL     1      -0.158  -3.567   3.182  1.00  0.00           O  
HETATM   47  C33 UNL     1      -3.124  -2.140  -0.631  1.00  0.00           C  
HETATM   48  C34 UNL     1      -3.724  -3.397  -1.217  1.00  0.00           C  
HETATM   49  C35 UNL     1      -3.048  -3.624  -2.519  1.00  0.00           C  
HETATM   50  O11 UNL     1      -2.165  -2.900  -3.001  1.00  0.00           O  
HETATM   51  O12 UNL     1      -3.469  -4.760  -3.232  1.00  0.00           O  
HETATM   52  C36 UNL     1      -3.715  -0.911  -0.606  1.00  0.00           C  
HETATM   53  C37 UNL     1      -5.096  -0.646  -1.154  1.00  0.00           C  
HETATM   54  C38 UNL     1      -6.145  -0.581  -0.099  1.00  0.00           C  
HETATM   55  C39 UNL     1      -6.256  -1.833   0.687  1.00  0.00           C  
HETATM   56  O13 UNL     1      -6.931  -2.787   0.229  1.00  0.00           O  
HETATM   57  O14 UNL     1      -5.647  -2.017   1.920  1.00  0.00           O  
HETATM   58  H1  UNL     1      -1.961   6.416  -1.192  1.00  0.00           H  
HETATM   59  H2  UNL     1      -0.222   6.068  -1.284  1.00  0.00           H  
HETATM   60  H3  UNL     1      -0.913   6.362   0.318  1.00  0.00           H  
HETATM   61  H4  UNL     1      -3.968   5.414  -0.541  1.00  0.00           H  
HETATM   62  H5  UNL     1      -4.631   3.917   0.104  1.00  0.00           H  
HETATM   63  H6  UNL     1      -2.883   5.873   1.767  1.00  0.00           H  
HETATM   64  H7  UNL     1      -4.652   5.775   1.807  1.00  0.00           H  
HETATM   65  H8  UNL     1      -2.740   5.254   4.302  1.00  0.00           H  
HETATM   66  H9  UNL     1      -4.175   1.646   0.472  1.00  0.00           H  
HETATM   67  H10 UNL     1      -0.830  -0.271   0.934  1.00  0.00           H  
HETATM   68  H11 UNL     1      -1.447  -4.081   0.303  1.00  0.00           H  
HETATM   69  H12 UNL     1       3.964  -1.463  -1.612  1.00  0.00           H  
HETATM   70  H13 UNL     1       0.557   0.418  -1.700  1.00  0.00           H  
HETATM   71  H14 UNL     1       1.195   4.244  -1.726  1.00  0.00           H  
HETATM   72  H15 UNL     1       3.342   4.473  -1.264  1.00  0.00           H  
HETATM   73  H16 UNL     1       4.829   3.635  -0.649  1.00  0.00           H  
HETATM   74  H17 UNL     1       4.633   5.483   1.954  1.00  0.00           H  
HETATM   75  H18 UNL     1       5.156   0.014   0.072  1.00  0.00           H  
HETATM   76  H19 UNL     1       5.489   1.748   0.227  1.00  0.00           H  
HETATM   77  H20 UNL     1       5.785   1.766  -2.322  1.00  0.00           H  
HETATM   78  H21 UNL     1       5.619   0.006  -2.344  1.00  0.00           H  
HETATM   79  H22 UNL     1       8.161   0.712  -3.304  1.00  0.00           H  
HETATM   80  H23 UNL     1       3.789  -5.167   0.236  1.00  0.00           H  
HETATM   81  H24 UNL     1       4.314  -4.264  -1.202  1.00  0.00           H  
HETATM   82  H25 UNL     1       4.176  -2.260   2.364  1.00  0.00           H  
HETATM   83  H26 UNL     1       0.293  -5.862   0.187  1.00  0.00           H  
HETATM   84  H27 UNL     1       2.024  -6.155   0.321  1.00  0.00           H  
HETATM   85  H28 UNL     1       1.077  -6.612   2.454  1.00  0.00           H  
HETATM   86  H29 UNL     1       1.902  -5.055   2.641  1.00  0.00           H  
HETATM   87  H30 UNL     1      -0.368  -3.442   4.160  1.00  0.00           H  
HETATM   88  H31 UNL     1      -3.564  -4.241  -0.512  1.00  0.00           H  
HETATM   89  H32 UNL     1      -4.781  -3.204  -1.414  1.00  0.00           H  
HETATM   90  H33 UNL     1      -3.760  -4.562  -4.195  1.00  0.00           H  
HETATM   91  H34 UNL     1      -5.043   0.366  -1.656  1.00  0.00           H  
HETATM   92  H35 UNL     1      -5.354  -1.344  -1.943  1.00  0.00           H  
HETATM   93  H36 UNL     1      -6.108   0.315   0.534  1.00  0.00           H  
HETATM   94  H37 UNL     1      -7.131  -0.498  -0.652  1.00  0.00           H  
HETATM   95  H38 UNL     1      -6.041  -1.751   2.806  1.00  0.00           H  
CONECT    1    2   58   59   60
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7    7    8
CONECT    8   65
CONECT    9   10   10   24
CONECT   10   11   66
CONECT   11   12   52   52
CONECT   12   13   67
CONECT   13   14   47   47
CONECT   14   15   15   68
CONECT   15   16   41
CONECT   16   17   17
CONECT   17   18   36
CONECT   18   19   19   69
CONECT   19   20   30
CONECT   20   21   70
CONECT   21   22   22   25
CONECT   22   23   71
CONECT   23   24   24
CONECT   25   26   30   30
CONECT   26   27   72   73
CONECT   27   28   28   29
CONECT   29   74
CONECT   30   31
CONECT   31   32   75   76
CONECT   32   33   77   78
CONECT   33   34   34   35
CONECT   35   79
CONECT   36   37   41   41
CONECT   37   38   80   81
CONECT   38   39   39   40
CONECT   40   82
CONECT   41   42
CONECT   42   43   83   84
CONECT   43   44   85   86
CONECT   44   45   45   46
CONECT   46   87
CONECT   47   48   52
CONECT   48   49   88   89
CONECT   49   50   50   51
CONECT   51   90
CONECT   52   53
CONECT   53   54   91   92
CONECT   54   55   93   94
CONECT   55   56   56   57
CONECT   57   95
END

HMDB0000728
     RDKit          3D
Hydroxypropionic porphyrin III
 95 99  0  0  0  0  0  0  0  0999 V2000
   -1.1396    5.8772   -0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    4.4310   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    3.8731   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451    4.6227    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7369    5.1204    1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428    4.2012    2.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    2.9680    2.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213    4.8156    4.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    2.4272   -0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    1.3234    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156   -0.0288    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -0.6942    0.3886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.9674   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149   -3.0793    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -3.0969   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -1.9749   -0.5655 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -2.1644   -0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -1.0930   -1.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    0.2678   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    0.8941   -1.3766 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    2.2063   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    3.2965   -1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4680    3.3713   -0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777    2.2059   -0.5554 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    2.4438   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453    3.7586   -0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    4.2196    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5511    3.5556    1.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471    5.4015    1.3330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    1.2157   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1243    0.9996   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9279    0.8453   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3598    0.6323   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7041    0.6105   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3412    0.4550   -2.3454 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -3.5116   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -4.1680   -0.1851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -3.3687    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528   -3.6912    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812   -2.2487    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4117   -4.0733    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2464   -5.4759    0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996   -5.5402    2.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1761   -4.8678    2.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2826   -5.5080    2.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1577   -3.5670    3.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242   -2.1402   -0.6311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7243   -3.3969   -1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476   -3.6235   -2.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -2.8998   -3.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4690   -4.7603   -3.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7151   -0.9105   -0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0958   -0.6460   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1448   -0.5805   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2560   -1.8333    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9305   -2.7872    0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -2.0171    1.9202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    6.4160   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2222    6.0677   -1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131    6.3616    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    5.4138   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307    3.9172    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829    5.8733    1.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517    5.7748    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399    5.2543    4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1746    1.6462    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298   -0.2710    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4466   -4.0810    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644   -1.4625   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5565    0.4180   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    4.2443   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424    4.4735   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    3.6350   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6329    5.4835    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    0.0140    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4886    1.7482    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7852    1.7662   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6194    0.0060   -2.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1610    0.7115   -3.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -5.1667    0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138   -4.2642   -1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1761   -2.2601    2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928   -5.8619    0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -6.1548    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -6.6119    2.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -5.0551    2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3679   -3.4416    4.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638   -4.2412   -0.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810   -3.2040   -1.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597   -4.5617   -4.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429    0.3659   -1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536   -1.3435   -1.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1076    0.3145    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1307   -0.4978   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0413   -1.7514    2.8059 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  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 25 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 17 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 36 41  2  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 13 47  2  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 49 51  1  0
 47 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 55 57  1  0
 23  2  1  0
 24  9  1  0
 52 11  2  0
 41 15  1  0
 30 19  1  0
  1 58  1  0
  1 59  1  0
  1 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  0
  5 64  1  0
  8 65  1  0
 10 66  1  0
 12 67  1  0
 14 68  1  0
 18 69  1  0
 20 70  1  0
 22 71  1  0
 26 72  1  0
 26 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
 37 80  1  0
 37 81  1  0
 40 82  1  0
 42 83  1  0
 42 84  1  0
 43 85  1  0
 43 86  1  0
 46 87  1  0
 48 88  1  0
 48 89  1  0
 51 90  1  0
 53 91  1  0
 53 92  1  0
 54 93  1  0
 54 94  1  0
 57 95  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Hydroxypropionic acid heptacarboxylic porphyrin III	HMDB
beta-Hydroxypropionic acid heptacarboxylic porphyrin III	HMDB
3-[10,15,20-Tris(2-carboxyethyl)-9,14,19-tris(carboxymethyl)-5-methyl-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]propanoate	HMDB

Chemical Formula

C₃₉H₃₈N₄O₁₄

Average Molecular Weight

786.7374

Monoisotopic Molecular Weight

786.238451944

IUPAC Name

3-[10,14,19-tris(2-carboxyethyl)-5,15,20-tris(carboxymethyl)-9-methyl-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]propanoic acid

Traditional Name

CAS Registry Number

163894-03-9

SMILES

CC1=C(CCC(O)=O)C2=N\C\1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1CC(O)=O

InChI Identifier

InChI=1S/C39H38N4O14/c1-17-18(2-6-33(44)45)26-14-27-20(4-8-35(48)49)23(11-38(54)55)31(42-27)16-29-21(5-9-36(50)51)24(12-39(56)57)32(43-29)15-28-19(3-7-34(46)47)22(10-37(52)53)30(41-28)13-25(17)40-26/h13-16,41-42H,2-12H2,1H3,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)/b25-13-,26-14-,27-14-,28-15-,29-16-,30-13-,31-16-,32-15-

InChI Key

NGHBDJAOMFYFRP-PKXAPQLQSA-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

Cell membrane (HMDB: HMDB0000728)

Cellular substructure

Membrane (HMDB: HMDB0000728)

Source

Endogenous

Endogenous (HMDB: HMDB0000728)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
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)

Equine

Horse (FooDB: FOOD00378)

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)

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	0.038 g/L	ALOGPS
logP	1.17	ALOGPS
logP	2.86	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.2	ChemAxon
pKa (Strongest Basic)	5.13	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	318.46 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	82.57 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]+	269.551	32859911
AllCCS	[M-H]-	269.572	32859911
DeepCCS	[M+H]+	267.594	30932474
DeepCCS	[M-H]-	265.629	30932474
DeepCCS	[M-2H]-	299.664	30932474
DeepCCS	[M+Na]+	273.806	30932474
AllCCS	[M+H]+	269.6	32859911
AllCCS	[M+H-H2O]+	269.2	32859911
AllCCS	[M+NH4]+	269.8	32859911
AllCCS	[M+Na]+	269.9	32859911
AllCCS	[M-H]-	269.6	32859911
AllCCS	[M+Na-2H]-	273.9	32859911
AllCCS	[M+HCOO]-	278.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydroxypropionic porphyrin III	CC1=C(CCC(O)=O)C2=N\C\1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1CC(O)=O	7646.3	Standard polar	33892256
Hydroxypropionic porphyrin III	CC1=C(CCC(O)=O)C2=N\C\1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1CC(O)=O	4746.6	Standard non polar	33892256
Hydroxypropionic porphyrin III	CC1=C(CCC(O)=O)C2=N\C\1=C/C1=C(CC(O)=O)C(CCC(O)=O)=C(N1)\C=C1/N=C(/C=C3\N/C(=C\2)C(CCC(O)=O)=C3CC(O)=O)C(CCC(O)=O)=C1CC(O)=O	7722.8	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 - Hydroxypropionic porphyrin III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropionic porphyrin III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropionic porphyrin III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropionic porphyrin III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropionic porphyrin III GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropionic porphyrin III GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropionic porphyrin III GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropionic porphyrin III GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydroxypropionic porphyrin III GC-MS (TMS_1_9) - 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 - Hydroxypropionic porphyrin III 10V, Positive-QTOF	splash10-106r-0000000900-5f02404e27194e023728	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 20V, Positive-QTOF	splash10-05fs-0000002900-94a42c1c3c8c4e60e68a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 40V, Positive-QTOF	splash10-053s-0000009700-f3fa74f52ac07a4406b7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 10V, Negative-QTOF	splash10-00xu-0000001900-17c885756ed1506e3c8b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 20V, Negative-QTOF	splash10-00di-0000002900-0b78b8f94f9aa3aaa643	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 40V, Negative-QTOF	splash10-00di-2000000900-75b8d21b974b1fdd0063	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 10V, Negative-QTOF	splash10-00dj-0000005900-5158682a2327ac61a264	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 20V, Negative-QTOF	splash10-006t-0000009600-376c90cfb6a9ee5df06b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 40V, Negative-QTOF	splash10-00kb-0000009100-8b961aaf7f2ca7bd4150	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 10V, Positive-QTOF	splash10-01dj-0000001900-cfa9a0533d6fc45d581b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 20V, Positive-QTOF	splash10-0560-0000009500-b44d0a646f4c779ef9ef	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydroxypropionic porphyrin III 40V, Positive-QTOF	splash10-003s-0000009500-1864e22e59aa72e2d360	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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

FDB022206

KNApSAcK ID

Not Available

Chemspider ID

17215996

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5696

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

Luo, Jinli; Lim, Chang Kee. Isolation and characterization of new porphyrin metabolites in human porphyria cutanea tarda and in rats treated with hexachlorobenzene by HPTLC, HPLC and liquid secondary ion mass spectrometry. Biomedical Chromatography (1995), 9(3), 113-22.

Material Safety Data Sheet (MSDS)

Not Available

General References

Hoffmann GF, Seppel CK, Holmes B, Mitchell L, Christen HJ, Hanefeld F, Rating D, Nyhan WL: Quantitative organic acid analysis in cerebrospinal fluid and plasma: reference values in a pediatric population. J Chromatogr. 1993 Jul 23;617(1):1-10. [PubMed:8376520 ]
Luo J, Lim CK: Isolation and characterization of new porphyrin metabolites in human porphyria cutanea tarda and in rats treated with hexachlorobenzene by HPTLC, HPLC and liquid secondary ion mass spectrometry. Biomed Chromatogr. 1995 May-Jun;9(3):113-22. [PubMed:7655298 ]
Alla V, Bonkovsky HL: Iron in nonhemochromatotic liver disorders. Semin Liver Dis. 2005 Nov;25(4):461-72. [PubMed:16315139 ]
Bleasel NR, Varigos GA: Porphyria cutanea tarda. Australas J Dermatol. 2000 Nov;41(4):197-206; quiz 207-8. [PubMed:11105361 ]

Showing metabocard for Hydroxypropionic porphyrin III (HMDB0000728)

MOL for HMDB0000728 (Hydroxypropionic porphyrin III)

3D MOL for HMDB0000728 (Hydroxypropionic porphyrin III)

3D SDF for HMDB0000728 (Hydroxypropionic porphyrin III)

3D-SDF for HMDB0000728 (Hydroxypropionic porphyrin III)

PDB for HMDB0000728 (Hydroxypropionic porphyrin III)

3D PDB for HMDB0000728 (Hydroxypropionic porphyrin III)

SMILES for HMDB0000728 (Hydroxypropionic porphyrin III)

INCHI for HMDB0000728 (Hydroxypropionic porphyrin III)

Structure for HMDB0000728 (Hydroxypropionic porphyrin III)

3D Structure for HMDB0000728 (Hydroxypropionic porphyrin III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra