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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-07-26 11:20:06 UTC

Update Date

2020-02-26 21:24:31 UTC

HMDB ID

HMDB0003330

Secondary Accession Numbers

HMDB03330

Metabolite Identification

Common Name

Peroxyacetic acid uroporphyrin III

Description

Peroxyacetic acid uroporphyrin III 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. Peroxyacetic acid uroporphyrin III 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 peroxyacetic acid uroporphyrin III a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Peroxyacetic acid uroporphyrin III.

Structure

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

HMDB03329.mol
  Mrv0541 02231219412D          

 61 65  0  0  0  0            999 V2000
   -1.8229    1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873    1.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4408    1.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    2.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476    2.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    0.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9526    0.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1354   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075   -1.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761   -1.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9386   -0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6710   -3.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4356   -4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0670   -3.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3395   -3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -3.3085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2988   -2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6296   -2.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7058   -0.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0210   -4.8714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
  2 24  2  0  0  0  0
 11 33  1  0  0  0  0
 10 25  1  0  0  0  0
 25 29  1  0  0  0  0
 17 26  1  0  0  0  0
 16 41  1  0  0  0  0
 26 37  1  0  0  0  0
 23 45  1  0  0  0  0
 22 27  1  0  0  0  0
 27 49  1  0  0  0  0
  5 28  1  0  0  0  0
  1 53  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 38  1  0  0  0  0
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 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 39 61  1  0  0  0  0
M  END

HMDB0003330
     RDKit          3D
Peroxyacetic acid uroporphyrin III
 99103  0  0  0  0  0  0  0  0999 V2000
   -5.9505   -5.6641    1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676   -5.6158   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -6.6573   -0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -4.4055   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -3.4656    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -2.2188    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -0.9794    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -0.6182    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6091   -0.2591   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209    0.8580   -1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -1.2361   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -0.0643   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.3346   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    2.0888   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    1.8673   -0.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    2.8862   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    3.1277   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    2.2163   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.8984   -0.9607 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    0.1541   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -1.2345   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -1.9763   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.8036   -0.9635 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5413   -2.0983   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.8030   -0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -3.5571    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -4.7638    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -5.8878    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -5.7360   -0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -7.1360    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -3.0782    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -3.6433    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -2.7727    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -2.4231    3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -2.7934    3.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -1.6432    4.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.1148   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    0.7799   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9397   -4.7087   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592   -3.9200   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003   -3.2299    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -3.9935    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486    0.2927    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.3854    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906   -1.9060   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1781    0.7612   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9032    5.3257    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    8.2875    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HMDB03329.mol
  Mrv0541 02231219412D          

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M  END
> <DATABASE_ID>
HMDB0003330

> <DATABASE_NAME>
hmdb

> <SMILES>
OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
LSLPFWLVSBAOHZ-UJJXFSCMSA-N

> <FORMULA>
C40H38N4O17

> <MOLECULAR_WEIGHT>
846.7463

> <EXACT_MASS>
846.22319581

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
85.8191929050217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
3.431376459666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-7

> <JCHEM_PKA>
3.5412336796159205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.156583584515822

> <JCHEM_PKA_STRONGEST_BASIC>
-6.008111228251555

> <JCHEM_POLAR_SURFACE_AREA>
364.99

> <JCHEM_REFRACTIVITY>
202.9584000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003330
     RDKit          3D
Peroxyacetic acid uroporphyrin III
 99103  0  0  0  0  0  0  0  0999 V2000
   -5.9505   -5.6641    1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676   -5.6158   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -6.6573   -0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -4.4055   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -3.4656    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -2.2188    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -0.9794    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -0.6182    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6091   -0.2591   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209    0.8580   -1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -1.2361   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2925   -7.1360    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8931   -2.7727    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -2.4231    3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6504   -1.6432    4.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.1148   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    0.7799   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.1634   -2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -0.1752   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659   -1.1351   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751    0.5998   -3.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785    0.2932   -3.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.3182   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    3.5865   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    4.3663    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    5.1858    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2800    5.0959    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    6.1646   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    5.9562   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    7.4155    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    3.3034    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    3.9723    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    4.6912    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982    5.3020    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    5.9562    2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    5.1426    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200   -7.0869   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -4.7087   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592   -3.9200   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003   -3.2299    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -3.9935    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486    0.2927    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.3854    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906   -1.9060   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    1.7891   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    1.0160   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    4.1594   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -1.7687   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.0472   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -4.0473   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -4.4439    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -5.0497    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -7.9823    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -4.6394    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -3.6862    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.3330    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -1.8483    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.9457    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846    0.0454   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156    1.6644   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412   -0.7747   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.9062   -3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1781    0.7612   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    4.2285   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    3.4359   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    3.3482    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    4.8401    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    5.3257    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    8.2875    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    3.1177    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    4.5615    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    4.0474   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734    5.4867   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9520    4.2736    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
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 61 99  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: HMDB03329.mol                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -3.403   3.601   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.031   2.092   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -1.470   2.092   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.823   3.510   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.052   4.475   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.836   3.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.219   2.871   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.219   1.315   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.645   0.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.597   1.889   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.739   3.244   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.986  -0.947   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.001  -2.283   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.449  -2.283   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.797  -3.679   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.992  -4.630   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.345  -3.775   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.861  -4.019   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.240  -3.040   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.240  -1.487   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.658  -0.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.597  -2.069   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.731  -3.407   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.004   0.757   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.135   1.889   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.772  -4.352   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.136  -2.069   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.981   6.013   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.919   0.532   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.445   0.532   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       9.219  -0.808   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.212   1.860   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.307   4.675   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.831   4.899   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.786   3.691   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.399   6.330   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.986  -5.877   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.413  -6.455   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       6.413  -8.001   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.627  -5.508   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.992  -6.169   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.634  -6.953   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.712  -6.176   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.634  -8.479   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -4.291  -4.841   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -5.814  -5.073   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.775  -3.870   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.374  -6.507   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.917  -0.715   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.446  -0.715   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -9.219   0.623   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -9.213  -2.044   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.834   4.169   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.058   5.692   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.851   6.648   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      -6.490   6.260   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -0.648   6.783   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.648   8.323   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       0.686   9.093   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.981   9.093   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.506  -9.093   0.000  0.00  0.00           O+0
CONECT    1    2    5   53                                                  
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1   28                                                  
CONECT    6    4    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11   25                                                  
CONECT   11   10    7   33                                                  
CONECT   12    9   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   13   26                                                  
CONECT   18   15   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   19   45                                                  
CONECT   24   21    2                                                       
CONECT   25   10   29                                                       
CONECT   26   17   37                                                       
CONECT   27   22   49                                                       
CONECT   28    5   57                                                       
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   11   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   26   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38   61                                                       
CONECT   40   38                                                            
CONECT   41   16   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   23   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   27   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53    1   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   28   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   39                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

COMPND    HMDB0003330
HETATM    1  O1  UNL     1      -5.950  -5.664   1.112  1.00  0.00           O  
HETATM    2  C1  UNL     1      -5.568  -5.616  -0.103  1.00  0.00           C  
HETATM    3  O2  UNL     1      -5.809  -6.657  -0.978  1.00  0.00           O  
HETATM    4  C2  UNL     1      -4.834  -4.405  -0.616  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.664  -3.466   0.549  1.00  0.00           C  
HETATM    6  C4  UNL     1      -3.943  -2.219   0.226  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.458  -0.979   0.242  1.00  0.00           C  
HETATM    8  C6  UNL     1      -5.842  -0.618   0.631  1.00  0.00           C  
HETATM    9  C7  UNL     1      -6.609  -0.259  -0.571  1.00  0.00           C  
HETATM   10  O3  UNL     1      -6.621   0.858  -1.099  1.00  0.00           O  
HETATM   11  O4  UNL     1      -7.415  -1.236  -1.208  1.00  0.00           O  
HETATM   12  C8  UNL     1      -3.391  -0.064  -0.125  1.00  0.00           C  
HETATM   13  C9  UNL     1      -3.284   1.335  -0.265  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.105   2.089  -0.311  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.932   1.867  -0.919  1.00  0.00           N  
HETATM   16  C11 UNL     1      -0.118   2.886  -0.604  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.227   3.128  -0.950  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.276   2.216  -0.965  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.002   0.898  -0.961  1.00  0.00           N  
HETATM   20  C14 UNL     1       3.143   0.154  -0.984  1.00  0.00           C  
HETATM   21  C15 UNL     1       3.029  -1.234  -0.950  1.00  0.00           C  
HETATM   22  C16 UNL     1       1.879  -1.976  -0.613  1.00  0.00           C  
HETATM   23  N3  UNL     1       0.597  -1.804  -0.964  1.00  0.00           N  
HETATM   24  C17 UNL     1      -0.117  -2.746  -0.338  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.487  -3.016  -0.302  1.00  0.00           C  
HETATM   26  C19 UNL     1      -2.541  -2.098  -0.149  1.00  0.00           C  
HETATM   27  N4  UNL     1      -2.298  -0.803  -0.339  1.00  0.00           N  
HETATM   28  C20 UNL     1       0.758  -3.557   0.438  1.00  0.00           C  
HETATM   29  C21 UNL     1       0.366  -4.764   1.273  1.00  0.00           C  
HETATM   30  C22 UNL     1       0.097  -5.888   0.350  1.00  0.00           C  
HETATM   31  O5  UNL     1       0.216  -5.736  -0.882  1.00  0.00           O  
HETATM   32  O6  UNL     1      -0.292  -7.136   0.805  1.00  0.00           O  
HETATM   33  C23 UNL     1       2.017  -3.078   0.271  1.00  0.00           C  
HETATM   34  C24 UNL     1       3.273  -3.643   0.871  1.00  0.00           C  
HETATM   35  C25 UNL     1       3.893  -2.773   1.903  1.00  0.00           C  
HETATM   36  C26 UNL     1       3.116  -2.423   3.069  1.00  0.00           C  
HETATM   37  O7  UNL     1       1.940  -2.793   3.230  1.00  0.00           O  
HETATM   38  O8  UNL     1       3.650  -1.643   4.084  1.00  0.00           O  
HETATM   39  C27 UNL     1       4.236   1.115  -1.007  1.00  0.00           C  
HETATM   40  C28 UNL     1       5.680   0.780  -1.004  1.00  0.00           C  
HETATM   41  C29 UNL     1       6.062   0.163  -2.327  1.00  0.00           C  
HETATM   42  C30 UNL     1       7.518  -0.175  -2.317  1.00  0.00           C  
HETATM   43  O9  UNL     1       7.966  -1.135  -1.647  1.00  0.00           O  
HETATM   44  O10 UNL     1       8.375   0.600  -3.069  1.00  0.00           O  
HETATM   45  O11 UNL     1       9.678   0.293  -3.055  1.00  0.00           O  
HETATM   46  C31 UNL     1       3.728   2.318  -0.994  1.00  0.00           C  
HETATM   47  C32 UNL     1       4.500   3.587  -1.014  1.00  0.00           C  
HETATM   48  C33 UNL     1       4.325   4.366   0.224  1.00  0.00           C  
HETATM   49  O12 UNL     1       3.409   5.186   0.427  1.00  0.00           O  
HETATM   50  O13 UNL     1       5.258   4.171   1.247  1.00  0.00           O  
HETATM   51  C34 UNL     1      -0.791   3.806   0.236  1.00  0.00           C  
HETATM   52  C35 UNL     1      -0.280   5.096   0.820  1.00  0.00           C  
HETATM   53  C36 UNL     1      -0.246   6.165  -0.169  1.00  0.00           C  
HETATM   54  O14 UNL     1      -0.626   5.956  -1.338  1.00  0.00           O  
HETATM   55  O15 UNL     1       0.209   7.416   0.183  1.00  0.00           O  
HETATM   56  C37 UNL     1      -2.037   3.303   0.418  1.00  0.00           C  
HETATM   57  C38 UNL     1      -3.109   3.972   1.233  1.00  0.00           C  
HETATM   58  C39 UNL     1      -4.129   4.691   0.413  1.00  0.00           C  
HETATM   59  C40 UNL     1      -5.098   5.302   1.364  1.00  0.00           C  
HETATM   60  O16 UNL     1      -4.641   5.956   2.336  1.00  0.00           O  
HETATM   61  O17 UNL     1      -6.443   5.143   1.169  1.00  0.00           O  
HETATM   62  H1  UNL     1      -6.720  -7.087  -1.066  1.00  0.00           H  
HETATM   63  H2  UNL     1      -3.940  -4.709  -1.139  1.00  0.00           H  
HETATM   64  H3  UNL     1      -5.559  -3.920  -1.340  1.00  0.00           H  
HETATM   65  H4  UNL     1      -5.700  -3.230   0.905  1.00  0.00           H  
HETATM   66  H5  UNL     1      -4.197  -3.994   1.416  1.00  0.00           H  
HETATM   67  H6  UNL     1      -5.749   0.293   1.308  1.00  0.00           H  
HETATM   68  H7  UNL     1      -6.350  -1.385   1.252  1.00  0.00           H  
HETATM   69  H8  UNL     1      -6.991  -1.906  -1.868  1.00  0.00           H  
HETATM   70  H9  UNL     1      -4.281   1.789  -0.313  1.00  0.00           H  
HETATM   71  H10 UNL     1      -0.695   1.016  -1.598  1.00  0.00           H  
HETATM   72  H11 UNL     1       1.529   4.159  -1.234  1.00  0.00           H  
HETATM   73  H12 UNL     1       3.968  -1.769  -1.192  1.00  0.00           H  
HETATM   74  H13 UNL     1       0.195  -1.047  -1.680  1.00  0.00           H  
HETATM   75  H14 UNL     1      -1.881  -4.047  -0.368  1.00  0.00           H  
HETATM   76  H15 UNL     1      -0.527  -4.444   1.832  1.00  0.00           H  
HETATM   77  H16 UNL     1       1.220  -5.050   1.903  1.00  0.00           H  
HETATM   78  H17 UNL     1       0.006  -7.982   0.303  1.00  0.00           H  
HETATM   79  H18 UNL     1       3.047  -4.639   1.239  1.00  0.00           H  
HETATM   80  H19 UNL     1       4.016  -3.686   0.018  1.00  0.00           H  
HETATM   81  H20 UNL     1       4.810  -3.333   2.276  1.00  0.00           H  
HETATM   82  H21 UNL     1       4.363  -1.848   1.441  1.00  0.00           H  
HETATM   83  H22 UNL     1       4.365  -1.946   4.735  1.00  0.00           H  
HETATM   84  H23 UNL     1       5.885   0.045  -0.170  1.00  0.00           H  
HETATM   85  H24 UNL     1       6.316   1.664  -0.811  1.00  0.00           H  
HETATM   86  H25 UNL     1       5.541  -0.775  -2.571  1.00  0.00           H  
HETATM   87  H26 UNL     1       5.855   0.906  -3.151  1.00  0.00           H  
HETATM   88  H27 UNL     1      10.178   0.761  -2.340  1.00  0.00           H  
HETATM   89  H28 UNL     1       4.093   4.228  -1.868  1.00  0.00           H  
HETATM   90  H29 UNL     1       5.544   3.436  -1.280  1.00  0.00           H  
HETATM   91  H30 UNL     1       5.057   3.348   1.834  1.00  0.00           H  
HETATM   92  H31 UNL     1       0.742   4.840   1.214  1.00  0.00           H  
HETATM   93  H32 UNL     1      -0.903   5.326   1.692  1.00  0.00           H  
HETATM   94  H33 UNL     1      -0.310   8.288   0.005  1.00  0.00           H  
HETATM   95  H34 UNL     1      -3.656   3.118   1.733  1.00  0.00           H  
HETATM   96  H35 UNL     1      -2.696   4.562   2.061  1.00  0.00           H  
HETATM   97  H36 UNL     1      -4.698   4.047  -0.271  1.00  0.00           H  
HETATM   98  H37 UNL     1      -3.673   5.487  -0.232  1.00  0.00           H  
HETATM   99  H38 UNL     1      -6.952   4.274   1.338  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   62
CONECT    4    5   63   64
CONECT    5    6   65   66
CONECT    6    7    7   26
CONECT    7    8   12
CONECT    8    9   67   68
CONECT    9   10   10   11
CONECT   11   69
CONECT   12   13   13   27
CONECT   13   14   70
CONECT   14   15   56   56
CONECT   15   16   71
CONECT   16   17   51   51
CONECT   17   18   18   72
CONECT   18   19   46
CONECT   19   20   20
CONECT   20   21   39
CONECT   21   22   22   73
CONECT   22   23   33
CONECT   23   24   74
CONECT   24   25   25   28
CONECT   25   26   75
CONECT   26   27   27
CONECT   28   29   33   33
CONECT   29   30   76   77
CONECT   30   31   31   32
CONECT   32   78
CONECT   33   34
CONECT   34   35   79   80
CONECT   35   36   81   82
CONECT   36   37   37   38
CONECT   38   83
CONECT   39   40   46   46
CONECT   40   41   84   85
CONECT   41   42   86   87
CONECT   42   43   43   44
CONECT   44   45
CONECT   45   88
CONECT   46   47
CONECT   47   48   89   90
CONECT   48   49   49   50
CONECT   50   91
CONECT   51   52   56
CONECT   52   53   92   93
CONECT   53   54   54   55
CONECT   55   94
CONECT   56   57
CONECT   57   58   95   96
CONECT   58   59   97   98
CONECT   59   60   60   61
CONECT   61   99
END

HMDB0003330
     RDKit          3D
Peroxyacetic acid uroporphyrin III
 99103  0  0  0  0  0  0  0  0999 V2000
   -5.9505   -5.6641    1.1116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676   -5.6158   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8090   -6.6573   -0.9779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8336   -4.4055   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -3.4656    0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -2.2188    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -0.9794    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8420   -0.6182    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6091   -0.2591   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209    0.8580   -1.0993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4153   -1.2361   -1.2082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913   -0.0643   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841    1.3346   -0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1049    2.0888   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9322    1.8673   -0.9195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    2.8862   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    3.1277   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764    2.2163   -0.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0023    0.8984   -0.9607 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    0.1541   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0285   -1.2345   -0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791   -1.9763   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5975   -1.8036   -0.9635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1167   -2.7459   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4867   -3.0160   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413   -2.0983   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982   -0.8030   -0.3389 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7578   -3.5571    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3658   -4.7638    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -5.8878    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2160   -5.7360   -0.8817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -7.1360    0.8054 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -3.0782    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -3.6433    0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8931   -2.7727    1.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -2.4231    3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -2.7934    3.2301 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -1.6432    4.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2356    1.1148   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    0.7799   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.1634   -2.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5183   -0.1752   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659   -1.1351   -1.6470 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3751    0.5998   -3.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785    0.2932   -3.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    2.3182   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    3.5865   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250    4.3663    0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4089    5.1858    0.4273 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2583    4.1710    1.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911    3.8059    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    5.0959    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    6.1646   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    5.9562   -1.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    7.4155    0.1834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    3.3034    0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1092    3.9723    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    4.6912    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0982    5.3020    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    5.9562    2.3357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4427    5.1426    1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200   -7.0869   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -4.7087   -1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592   -3.9200   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003   -3.2299    0.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966   -3.9935    1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486    0.2927    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3501   -1.3854    1.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906   -1.9060   -1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    1.7891   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6949    1.0160   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    4.1594   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -1.7687   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -1.0472   -1.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -4.0473   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -4.4439    1.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   -5.0497    1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064   -7.9823    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -4.6394    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -3.6862    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.3330    2.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3628   -1.8483    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -1.9457    4.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8846    0.0454   -0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3156    1.6644   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5412   -0.7747   -2.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.9062   -3.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1781    0.7612   -2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0928    4.2285   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5438    3.4359   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0572    3.3482    1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421    4.8401    1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9032    5.3257    1.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    8.2875    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    3.1177    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    4.5615    2.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978    4.0474   -0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6734    5.4867   -0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9520    4.2736    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
  7 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 24 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 28 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 20 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 39 46  2  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 48 50  1  0
 16 51  2  0
 51 52  1  0
 52 53  1  0
 53 54  2  0
 53 55  1  0
 51 56  1  0
 56 57  1  0
 57 58  1  0
 58 59  1  0
 59 60  2  0
 59 61  1  0
 26  6  1  0
 27 12  1  0
 56 14  2  0
 46 18  1  0
 33 22  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  8 67  1  0
  8 68  1  0
 11 69  1  0
 13 70  1  0
 15 71  1  0
 17 72  1  0
 21 73  1  0
 23 74  1  0
 25 75  1  0
 29 76  1  0
 29 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 41 86  1  0
 41 87  1  0
 45 88  1  0
 47 89  1  0
 47 90  1  0
 50 91  1  0
 52 92  1  0
 52 93  1  0
 55 94  1  0
 57 95  1  0
 57 96  1  0
 58 97  1  0
 58 98  1  0
 61 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Peroxyacetate uroporphyrin III	Generator
C,C,C,3-Tetrakis(2-carboxyethyl)-C,C,C-tris(carboxymethyl)-21H,23H-porphine-2-ethaneperoxoate	HMDB
C,C,C,3-Tetrakis(2-carboxyethyl)-C,C,C-tris(carboxymethyl)-21H,23H-porphine-2-ethaneperoxoic acid	HMDB
3-[20-(2-Carbonoperoxoylethyl)-9,14-bis(2-carboxyethyl)-5,10,15,19-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate	Generator, HMDB

Chemical Formula

C₄₀H₃₈N₄O₁₇

Average Molecular Weight

846.7463

Monoisotopic Molecular Weight

846.22319581

IUPAC Name

3-[10-(2-carbonoperoxoylethyl)-14,19-bis(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

163894-02-8

SMILES

OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O

InChI Identifier

InChI=1S/C40H38N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,41,44,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

InChI Key

LSLPFWLVSBAOHZ-UJJXFSCMSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0003330)
Cell membrane (HMDB: HMDB0003330)

Source

Endogenous

Endogenous (HMDB: HMDB0003330)

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	0.04 g/L	ALOGPS
logP	0.56	ALOGPS
logP	3.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.16	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-7	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	364.99 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	202.96 m³·mol⁻¹	ChemAxon
Polarizability	85.82 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
DeepCCS	[M+H]+	272.839	30932474
DeepCCS	[M-H]-	270.586	30932474
DeepCCS	[M-2H]-	304.395	30932474
DeepCCS	[M+Na]+	278.908	30932474
AllCCS	[M+H]+	278.3	32859911
AllCCS	[M+H-H2O]+	278.2	32859911
AllCCS	[M+NH4]+	278.2	32859911
AllCCS	[M+Na]+	278.2	32859911
AllCCS	[M-H]-	276.5	32859911
AllCCS	[M+Na-2H]-	281.3	32859911
AllCCS	[M+HCOO]-	286.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.34 minutes	32390414
Predicted by Siyang on May 30, 2022	13.9349 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.06 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	310.4 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1554.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	188.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	149.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	198.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	214.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	429.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	546.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	747.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	975.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	543.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1476.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	350.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	416.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	484.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	475.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	617.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Peroxyacetic acid uroporphyrin III	OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O	7887.9	Standard polar	33892256
Peroxyacetic acid uroporphyrin III	OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O	4950.6	Standard non polar	33892256
Peroxyacetic acid uroporphyrin III	OOC(=O)CCC1=C(CC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C(N3)\C=C3/N=C(/C=C4\N\C(=C/C1=N2)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O	8110.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 10V, Positive-QTOF	splash10-03gi-0000000690-81fcc6d562132e2bb41a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 20V, Positive-QTOF	splash10-0159-0000000920-697b91910094d170854a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 40V, Positive-QTOF	splash10-05rc-0000000900-f579ccfa74f67df0e092	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 10V, Negative-QTOF	splash10-0fai-0000000790-e0f0a58bd7c3bd8a763b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 20V, Negative-QTOF	splash10-001i-0000000930-ed5e3c630d9ff9352afb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 40V, Negative-QTOF	splash10-001j-2000000900-b1e3127957eb0c4865eb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 10V, Positive-QTOF	splash10-0560-0000000930-6500f8d00b29554762fd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 20V, Positive-QTOF	splash10-0a6u-0000000900-08597581c8693aba2ce7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 40V, Positive-QTOF	splash10-0a6u-0000000900-7aa0763cdb5daec7a00a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 10V, Negative-QTOF	splash10-0api-0000000900-f0d9fb6e901ed6ef5109	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 20V, Negative-QTOF	splash10-067i-0000000900-523df1cecafc4b31a814	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Peroxyacetic acid uroporphyrin III 40V, Negative-QTOF	splash10-0a6u-0000000900-63a2976d405f5386316b	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

FDB023143

KNApSAcK ID

Not Available

Chemspider ID

30776561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6887

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

Showing metabocard for Peroxyacetic acid uroporphyrin III (HMDB0003330)

MOL for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

3D MOL for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

3D SDF for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

3D-SDF for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

PDB for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

3D PDB for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

SMILES for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

INCHI for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

Structure for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

3D Structure for HMDB0003330 (Peroxyacetic acid uroporphyrin III)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra