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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-05-22 14:17:29 UTC

Update Date

2021-09-14 14:57:58 UTC

HMDB ID

HMDB0001957

Secondary Accession Numbers

HMDB01957

Metabolite Identification

Common Name

Pentacarboxyl porphyrinogen III

Description

Pentacarboxyl porphyrinogen 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. Pentacarboxyl porphyrinogen 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 pentacarboxyl porphyrinogen III a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pentacarboxyl porphyrinogen III.

Structure

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

N-Glycoloylganglioside GM1.mol
  Mrv0541 02231219172D          

 51 55  0  0  0  0            999 V2000
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   -1.4270   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5054    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 10 48  1  0  0  0  0
M  END

HMDB0001957
     RDKit          3D
Pentacarboxyl porphyrinogen III
 91 95  0  0  0  0  0  0  0  0999 V2000
   -4.8700    2.5083   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    2.2161   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

N-Glycoloylganglioside GM1.mol
  Mrv0541 02231219172D          

 51 55  0  0  0  0            999 V2000
   -2.2305   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7048   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -1.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270   -1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054    0.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -1.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0665   -1.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3272   -0.9783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3663    0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    1.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5546    1.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732    0.7443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1953    1.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503    2.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082    3.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3247    4.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0460    4.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170    4.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6473    1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    2.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2808    1.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5727    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497   -2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2536   -2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2991   -3.7470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -4.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -4.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653   -4.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364   -4.7485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943   -1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798   -1.7265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202   -0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 11 13  2  0  0  0  0
  7  8  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 19 20  1  0  0  0  0
 13 14  1  0  0  0  0
  6 23  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 31 15  1  0  0  0  0
 16 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
  2 42  1  0  0  0  0
 37  3  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
  9 43  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 10 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001957

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)C2=NC1CC1=C(C)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)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16-

> <INCHI_KEY>
QDDLLFZOMVJQEQ-XJTMSCLRSA-N

> <FORMULA>
C37H40N4O10

> <MOLECULAR_WEIGHT>
700.7343

> <EXACT_MASS>
700.27444352

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
77.35830216343453

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(12Z,17Z)-10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
-2.460506301261826

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.441219970307766

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1209355637655847

> <JCHEM_PKA_STRONGEST_BASIC>
8.973699442365834

> <JCHEM_POLAR_SURFACE_AREA>
239.03999999999996

> <JCHEM_REFRACTIVITY>
189.6744000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(12Z,17Z)-10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0001957
     RDKit          3D
Pentacarboxyl porphyrinogen III
 91 95  0  0  0  0  0  0  0  0999 V2000
   -4.8700    2.5083   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    2.2161   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    3.0269   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    4.3864   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    4.4870   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    5.8481   -3.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    6.6984   -3.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    6.1811   -4.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.3962   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    1.2497   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    1.0460   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.0932   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -1.3794    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.9753   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -3.1178    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -3.2178    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -4.3087    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -2.1136    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -1.8214    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822   -0.7620    3.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717   -0.4745    4.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -1.1205    4.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    0.4517    5.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -4.1675   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -3.7544    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -2.2932    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -2.0457   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -0.8506   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.3650   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.8754   -0.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    2.0418   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    2.3009    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    3.4736    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    4.6403    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    4.5402    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    5.8353    1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.2010    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.9956    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.0121    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.1971    3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.9884    4.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.4753    3.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.9112   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -3.1714   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488   -3.3358   -2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -2.2149   -3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -2.4060   -4.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   -3.3737   -3.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -1.4916   -4.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -4.0665   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -5.0913   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    1.5254   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    3.1456   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    2.9520   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    5.1113   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    4.6455   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    3.7104   -3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    4.3414   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    6.6952   -5.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.0319   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.6471   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -5.2577    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -4.0956    3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -4.3737    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -1.4222    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -2.7177    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    0.1759    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.0786    3.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794    0.3650    6.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -4.7809   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -4.9607    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -4.2217    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -0.9571   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    0.4190   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    3.1516    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    3.7548    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    6.5916    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.9922    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.5745    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -0.9401    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.3636    3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.2236    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    3.9805   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -4.2958   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -3.3068   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -1.2663   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -2.1876   -3.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -1.3101   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -5.4974   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -5.9935   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -4.7079   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 32 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 31 43  2  0
 27 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 44 50  2  0
 50 51  1  0
 11  2  1  0
 18 13  2  0
 50 25  1  0
 43  9  1  0
 37 29  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  8 59  1  0
 12 60  1  0
 14 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 28 73  1  0
 30 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 42 82  1  0
 43 83  1  0
 45 84  1  0
 45 85  1  0
 46 86  1  0
 46 87  1  0
 49 88  1  0
 51 89  1  0
 51 90  1  0
 51 91  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: N-Glycoloylganglioside GM1.mol                    
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -4.164  -0.873   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.049  -2.143   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.122  -3.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.664  -2.859   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -2.687  -1.321   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.677   0.577   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.385  -3.712   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.124  -3.291   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.376  -4.241   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.609  -3.315   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.148  -1.844   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.611  -1.826   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.036  -0.588   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.550   0.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.416   2.246   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.489   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.035   2.927   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       1.070   1.389   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.251   3.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.756   3.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.002   4.246   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.227   3.319   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.769   1.875   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.231   1.869   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      -5.694   3.788   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.002   5.786   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.339   6.558   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.339   8.087   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.686   8.864   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -3.018   8.849   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.942   2.246   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.712   3.580   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.238   3.580   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.025   4.943   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.991   2.275   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.936   4.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.573  -4.830   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.073  -5.176   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.544  -6.668   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.025  -6.994   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -5.455  -7.756   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -6.589  -2.143   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.376  -5.782   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.710  -6.552   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.710  -8.093   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.042  -8.862   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.375  -8.864   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.075  -3.786   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.216  -2.752   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.682  -3.223   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.891  -1.246   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3   42                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    1                                                       
CONECT    6    1   23                                                       
CONECT    7    4    8                                                       
CONECT    8    9   12    7                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14                                                       
CONECT   14   15   18   13                                                  
CONECT   15   14   16   31                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   14                                                       
CONECT   19   17   20                                                       
CONECT   20   21   24   19                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24    6                                                  
CONECT   24   23   20                                                       
CONECT   25   22                                                            
CONECT   26   21   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   32   15                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   16                                                            
CONECT   37   38    3                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    2                                                            
CONECT   43   44    9                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   49   10                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

COMPND    HMDB0001957
HETATM    1  C1  UNL     1      -4.870   2.508  -1.778  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.520   2.216  -1.180  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.460   3.027  -1.213  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.473   4.386  -1.873  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.482   4.487  -2.991  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.577   5.848  -3.561  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.370   6.698  -3.132  1.00  0.00           O  
HETATM    8  O2  UNL     1      -0.729   6.181  -4.630  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.338   2.396  -0.528  1.00  0.00           C  
HETATM   10  N1  UNL     1      -1.736   1.250  -0.108  1.00  0.00           N  
HETATM   11  C8  UNL     1      -3.088   1.046  -0.468  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.656  -0.093  -0.124  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.953  -1.379   0.183  1.00  0.00           C  
HETATM   14  N2  UNL     1      -1.940  -1.975  -0.444  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.682  -3.118   0.246  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.568  -3.218   1.323  1.00  0.00           C  
HETATM   17  C13 UNL     1      -2.671  -4.309   2.373  1.00  0.00           C  
HETATM   18  C14 UNL     1      -3.390  -2.114   1.299  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.495  -1.821   2.272  1.00  0.00           C  
HETATM   20  C16 UNL     1      -4.082  -0.762   3.256  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.172  -0.474   4.213  1.00  0.00           C  
HETATM   22  O3  UNL     1      -6.268  -1.120   4.097  1.00  0.00           O  
HETATM   23  O4  UNL     1      -5.076   0.452   5.227  1.00  0.00           O  
HETATM   24  C18 UNL     1      -0.664  -4.168  -0.011  1.00  0.00           C  
HETATM   25  C19 UNL     1       0.780  -3.754   0.037  1.00  0.00           C  
HETATM   26  N3  UNL     1       0.961  -2.293   0.052  1.00  0.00           N  
HETATM   27  C20 UNL     1       2.100  -2.046  -0.477  1.00  0.00           C  
HETATM   28  C21 UNL     1       2.839  -0.851  -0.175  1.00  0.00           C  
HETATM   29  C22 UNL     1       2.262   0.365  -0.004  1.00  0.00           C  
HETATM   30  N4  UNL     1       1.221   0.875  -0.661  1.00  0.00           N  
HETATM   31  C23 UNL     1       1.015   2.042  -0.055  1.00  0.00           C  
HETATM   32  C24 UNL     1       1.926   2.301   0.992  1.00  0.00           C  
HETATM   33  C25 UNL     1       2.051   3.474   1.891  1.00  0.00           C  
HETATM   34  C26 UNL     1       2.665   4.640   1.262  1.00  0.00           C  
HETATM   35  O5  UNL     1       3.020   4.540   0.054  1.00  0.00           O  
HETATM   36  O6  UNL     1       2.871   5.835   1.926  1.00  0.00           O  
HETATM   37  C27 UNL     1       2.739   1.201   1.021  1.00  0.00           C  
HETATM   38  C28 UNL     1       3.891   0.996   1.964  1.00  0.00           C  
HETATM   39  C29 UNL     1       3.510   0.012   3.040  1.00  0.00           C  
HETATM   40  C30 UNL     1       4.644  -0.197   3.976  1.00  0.00           C  
HETATM   41  O7  UNL     1       4.501  -0.988   4.946  1.00  0.00           O  
HETATM   42  O8  UNL     1       5.855   0.475   3.783  1.00  0.00           O  
HETATM   43  C31 UNL     1       0.008   2.911  -0.325  1.00  0.00           C  
HETATM   44  C32 UNL     1       2.418  -3.171  -1.350  1.00  0.00           C  
HETATM   45  C33 UNL     1       3.649  -3.336  -2.183  1.00  0.00           C  
HETATM   46  C34 UNL     1       3.768  -2.215  -3.199  1.00  0.00           C  
HETATM   47  C35 UNL     1       4.990  -2.406  -4.006  1.00  0.00           C  
HETATM   48  O9  UNL     1       5.753  -3.374  -3.812  1.00  0.00           O  
HETATM   49  O10 UNL     1       5.288  -1.492  -4.995  1.00  0.00           O  
HETATM   50  C36 UNL     1       1.417  -4.067  -1.295  1.00  0.00           C  
HETATM   51  C37 UNL     1       1.048  -5.091  -2.293  1.00  0.00           C  
HETATM   52  H1  UNL     1      -5.386   1.525  -1.912  1.00  0.00           H  
HETATM   53  H2  UNL     1      -5.481   3.146  -1.134  1.00  0.00           H  
HETATM   54  H3  UNL     1      -4.791   2.952  -2.777  1.00  0.00           H  
HETATM   55  H4  UNL     1      -2.142   5.111  -1.074  1.00  0.00           H  
HETATM   56  H5  UNL     1      -3.488   4.646  -2.141  1.00  0.00           H  
HETATM   57  H6  UNL     1      -1.738   3.710  -3.755  1.00  0.00           H  
HETATM   58  H7  UNL     1      -0.438   4.341  -2.661  1.00  0.00           H  
HETATM   59  H8  UNL     1      -1.209   6.695  -5.385  1.00  0.00           H  
HETATM   60  H9  UNL     1      -4.765  -0.032  -0.053  1.00  0.00           H  
HETATM   61  H10 UNL     1      -1.397  -1.647  -1.358  1.00  0.00           H  
HETATM   62  H11 UNL     1      -2.444  -5.258   1.835  1.00  0.00           H  
HETATM   63  H12 UNL     1      -2.027  -4.096   3.222  1.00  0.00           H  
HETATM   64  H13 UNL     1      -3.735  -4.374   2.666  1.00  0.00           H  
HETATM   65  H14 UNL     1      -5.327  -1.422   1.636  1.00  0.00           H  
HETATM   66  H15 UNL     1      -4.814  -2.718   2.800  1.00  0.00           H  
HETATM   67  H16 UNL     1      -3.882   0.176   2.676  1.00  0.00           H  
HETATM   68  H17 UNL     1      -3.205  -1.079   3.857  1.00  0.00           H  
HETATM   69  H18 UNL     1      -5.679   0.365   6.058  1.00  0.00           H  
HETATM   70  H19 UNL     1      -0.792  -4.781  -0.925  1.00  0.00           H  
HETATM   71  H20 UNL     1      -0.769  -4.961   0.795  1.00  0.00           H  
HETATM   72  H21 UNL     1       1.354  -4.222   0.860  1.00  0.00           H  
HETATM   73  H22 UNL     1       3.947  -0.957  -0.064  1.00  0.00           H  
HETATM   74  H23 UNL     1       0.729   0.419  -1.536  1.00  0.00           H  
HETATM   75  H24 UNL     1       2.539   3.152   2.825  1.00  0.00           H  
HETATM   76  H25 UNL     1       0.998   3.755   2.166  1.00  0.00           H  
HETATM   77  H26 UNL     1       2.188   6.592   1.925  1.00  0.00           H  
HETATM   78  H27 UNL     1       4.150   1.992   2.364  1.00  0.00           H  
HETATM   79  H28 UNL     1       4.734   0.575   1.356  1.00  0.00           H  
HETATM   80  H29 UNL     1       3.238  -0.940   2.548  1.00  0.00           H  
HETATM   81  H30 UNL     1       2.599   0.364   3.568  1.00  0.00           H  
HETATM   82  H31 UNL     1       5.889   1.224   3.102  1.00  0.00           H  
HETATM   83  H32 UNL     1       0.161   3.981  -0.375  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.627  -4.296  -2.689  1.00  0.00           H  
HETATM   85  H34 UNL     1       4.495  -3.307  -1.458  1.00  0.00           H  
HETATM   86  H35 UNL     1       3.780  -1.266  -2.636  1.00  0.00           H  
HETATM   87  H36 UNL     1       2.912  -2.188  -3.885  1.00  0.00           H  
HETATM   88  H37 UNL     1       6.209  -1.310  -5.345  1.00  0.00           H  
HETATM   89  H38 UNL     1       1.994  -5.497  -2.727  1.00  0.00           H  
HETATM   90  H39 UNL     1       0.582  -5.994  -1.797  1.00  0.00           H  
HETATM   91  H40 UNL     1       0.453  -4.708  -3.131  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3   11
CONECT    3    4    9
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7    7    8
CONECT    8   59
CONECT    9   10   10   43
CONECT   10   11
CONECT   11   12   12
CONECT   12   13   60
CONECT   13   14   18   18
CONECT   14   15   61
CONECT   15   16   16   24
CONECT   16   17   18
CONECT   17   62   63   64
CONECT   18   19
CONECT   19   20   65   66
CONECT   20   21   67   68
CONECT   21   22   22   23
CONECT   23   69
CONECT   24   25   70   71
CONECT   25   26   50   72
CONECT   26   27   27
CONECT   27   28   44
CONECT   28   29   29   73
CONECT   29   30   37
CONECT   30   31   74
CONECT   31   32   43   43
CONECT   32   33   37   37
CONECT   33   34   75   76
CONECT   34   35   35   36
CONECT   36   77
CONECT   37   38
CONECT   38   39   78   79
CONECT   39   40   80   81
CONECT   40   41   41   42
CONECT   42   82
CONECT   43   83
CONECT   44   45   50   50
CONECT   45   46   84   85
CONECT   46   47   86   87
CONECT   47   48   48   49
CONECT   49   88
CONECT   50   51
CONECT   51   89   90   91
END

HMDB0001957
     RDKit          3D
Pentacarboxyl porphyrinogen III
 91 95  0  0  0  0  0  0  0  0999 V2000
   -4.8700    2.5083   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    2.2161   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    3.0269   -1.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4733    4.3864   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816    4.4870   -2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    5.8481   -3.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3695    6.6984   -3.1323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    6.1811   -4.6300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    2.3962   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7358    1.2497   -0.1080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    1.0460   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -0.0932   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533   -1.3794    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -1.9753   -0.4436 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -3.1178    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5676   -3.2178    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -4.3087    2.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3898   -2.1136    1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949   -1.8214    2.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0822   -0.7620    3.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1717   -0.4745    4.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2682   -1.1205    4.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0762    0.4517    5.2271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -4.1675   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -3.7544    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -2.2932    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999   -2.0457   -0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8393   -0.8506   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2621    0.3650   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.8754   -0.6613 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    2.0418   -0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9263    2.3009    0.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511    3.4736    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6649    4.6403    1.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    4.5402    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707    5.8353    1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.2010    1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    0.9956    1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.0121    3.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -0.1971    3.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5006   -0.9884    4.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549    0.4753    3.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    2.9112   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -3.1714   -1.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488   -3.3358   -2.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7679   -2.2149   -3.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9897   -2.4060   -4.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530   -3.3737   -3.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -1.4916   -4.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -4.0665   -1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -5.0913   -2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3855    1.5254   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    3.1456   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7906    2.9520   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1420    5.1113   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4875    4.6455   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    3.7104   -3.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    4.3414   -2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088    6.6952   -5.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648   -0.0319   -0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -1.6471   -1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -5.2577    1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268   -4.0956    3.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7354   -4.3737    2.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3271   -1.4222    1.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8140   -2.7177    2.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    0.1759    2.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051   -1.0786    3.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794    0.3650    6.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7918   -4.7809   -0.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689   -4.9607    0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544   -4.2217    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9472   -0.9571   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    0.4190   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    3.1516    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    3.7548    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879    6.5916    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1499    1.9922    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7343    0.5745    1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2376   -0.9401    2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.3636    3.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.2236    3.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1607    3.9805   -0.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -4.2958   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949   -3.3068   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -1.2663   -2.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117   -2.1876   -3.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088   -1.3101   -5.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -5.4974   -2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -5.9935   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4528   -4.7079   -3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 15 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 32 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 31 43  2  0
 27 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  2  0
 47 49  1  0
 44 50  2  0
 50 51  1  0
 11  2  1  0
 18 13  2  0
 50 25  1  0
 43  9  1  0
 37 29  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  8 59  1  0
 12 60  1  0
 14 61  1  0
 17 62  1  0
 17 63  1  0
 17 64  1  0
 19 65  1  0
 19 66  1  0
 20 67  1  0
 20 68  1  0
 23 69  1  0
 24 70  1  0
 24 71  1  0
 25 72  1  0
 28 73  1  0
 30 74  1  0
 33 75  1  0
 33 76  1  0
 36 77  1  0
 38 78  1  0
 38 79  1  0
 39 80  1  0
 39 81  1  0
 42 82  1  0
 43 83  1  0
 45 84  1  0
 45 85  1  0
 46 86  1  0
 46 87  1  0
 49 88  1  0
 51 89  1  0
 51 90  1  0
 51 91  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Pentacarboxylporphyrinogen III	HMDB
Pentacarboxyporphyrinogen III	HMDB
3-[10,14,19-Tris(2-carboxyethyl)-15-(carboxymethyl)-5,9,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,9,11(23),12,14,16,18(21),19-decaen-4-yl]propanoate	Generator, HMDB

Chemical Formula

C₃₇H₄₀N₄O₁₀

Average Molecular Weight

700.7343

Monoisotopic Molecular Weight

700.27444352

IUPAC Name

3-[(12Z,17Z)-10,15,20-tris(2-carboxyethyl)-19-(carboxymethyl)-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,8,10,12,14,16(22),17,19-decaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(CCC(O)=O)C2=NC1CC1=C(C)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)=C1C

InChI Identifier

InChI=1S/C37H40N4O10/c1-17-20(4-8-33(42)43)28-14-27-19(3)22(6-10-35(46)47)30(40-27)16-32-24(12-37(50)51)23(7-11-36(48)49)31(41-32)15-29-21(5-9-34(44)45)18(2)26(39-29)13-25(17)38-28/h14-16,26,38,41H,4-13H2,1-3H3,(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/b27-14-,31-15-,32-16-

InChI Key

QDDLLFZOMVJQEQ-XJTMSCLRSA-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

Substituents

Porphyrin
Pentacarboxylic acid or derivatives
Dipyrrin
Substituted pyrrole
Pyrrole
Heteroaromatic compound
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Imine
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Endogenous (HMDB: HMDB0001957)

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	0.034 g/L	ALOGPS
logP	1.65	ALOGPS
logP	-2.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.12	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	239.04 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	189.67 m³·mol⁻¹	ChemAxon
Polarizability	77.36 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]+	255.262	32859911
AllCCS	[M-H]-	255.227	32859911
DeepCCS	[M+H]+	264.333	30932474
DeepCCS	[M-H]-	262.508	30932474
DeepCCS	[M-2H]-	296.24	30932474
DeepCCS	[M+Na]+	270.014	30932474
AllCCS	[M+H]+	255.3	32859911
AllCCS	[M+H-H2O]+	254.5	32859911
AllCCS	[M+NH4]+	255.9	32859911
AllCCS	[M+Na]+	256.1	32859911
AllCCS	[M-H]-	255.2	32859911
AllCCS	[M+Na-2H]-	259.2	32859911
AllCCS	[M+HCOO]-	263.6	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.	5.46 minutes	32390414
Predicted by Siyang on May 30, 2022	15.1961 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.7 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2110.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	160.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	158.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	160.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	412.5 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	474.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	243.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	860.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	431.9 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	1474.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	296.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	335.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	226.8 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	441.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pentacarboxyl porphyrinogen III	CC1=C(CCC(O)=O)C2=NC1CC1=C(C)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)=C1C	8231.8	Standard polar	33892256
Pentacarboxyl porphyrinogen III	CC1=C(CCC(O)=O)C2=NC1CC1=C(C)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)=C1C	3851.8	Standard non polar	33892256
Pentacarboxyl porphyrinogen III	CC1=C(CCC(O)=O)C2=NC1CC1=C(C)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)=C1C	6427.4	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 - Pentacarboxyl porphyrinogen III GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-0000009000-c6229a8f5be34f37d5b7	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pentacarboxyl porphyrinogen III GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 10V, Positive-QTOF	splash10-00m0-0000009000-60bf8894eaaaf6a17724	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 20V, Positive-QTOF	splash10-059i-0000019000-41d90b495889efa7854c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 40V, Positive-QTOF	splash10-052b-0000097000-59db139a730f0f8648bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 10V, Negative-QTOF	splash10-0541-0000009000-30e6e25284087477fc44	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 20V, Negative-QTOF	splash10-053i-0000009000-b0761d90fa878bf31590	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 40V, Negative-QTOF	splash10-0bti-3000009000-6b79b9b723c84095d9f0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 10V, Positive-QTOF	splash10-001i-0000009100-4a659b177e7c16402824	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 20V, Positive-QTOF	splash10-05v1-0000019000-b70c01a1be94d634957d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 40V, Positive-QTOF	splash10-0a4s-1000039000-56176c39d0504c79b1db	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 10V, Negative-QTOF	splash10-001j-0000009000-fc2175754d3f335a3955	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 20V, Negative-QTOF	splash10-01p9-0000009000-c7879a801c68406a4bda	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pentacarboxyl porphyrinogen III 40V, Negative-QTOF	splash10-0a4i-0000019000-5411b5f5ee8751137b26	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB022764

KNApSAcK ID

Not Available

Chemspider ID

13628281

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6401

PubChem Compound

21252264

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

de Catabbi SB, de Calmanovici RW, Minutolo C, Aldonatti C, San Martin de Viale LC: Porphyria-induced hepatic porphyrinogen carboxy-lyase inhibitor and its interaction with the active site(s) of the enzyme. Biochem Mol Biol Int. 1999 Jun;47(6):945-56. [PubMed:10410240 ]

Showing metabocard for Pentacarboxyl porphyrinogen III (HMDB0001957)

MOL for HMDB0001957 (Pentacarboxyl porphyrinogen III)

3D MOL for HMDB0001957 (Pentacarboxyl porphyrinogen III)

3D SDF for HMDB0001957 (Pentacarboxyl porphyrinogen III)

3D-SDF for HMDB0001957 (Pentacarboxyl porphyrinogen III)

PDB for HMDB0001957 (Pentacarboxyl porphyrinogen III)

3D PDB for HMDB0001957 (Pentacarboxyl porphyrinogen III)

SMILES for HMDB0001957 (Pentacarboxyl porphyrinogen III)

INCHI for HMDB0001957 (Pentacarboxyl porphyrinogen III)

Structure for HMDB0001957 (Pentacarboxyl porphyrinogen III)

3D Structure for HMDB0001957 (Pentacarboxyl porphyrinogen III)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra