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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-07-26 11:07:20 UTC

Update Date

2021-09-14 15:00:09 UTC

HMDB ID

HMDB0003327

Secondary Accession Numbers

HMDB03327

Metabolite Identification

Common Name

Mesohydroxy uroporphyrin III

Description

Mesohydroxy 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. Mesohydroxy uroporphyrin III is a moderately acidic compound (based on its pKa). Uroporphyrin are porphyrins with four acetic acid and four propionic acid side chains attached to the pyrrole rings.

Structure

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


  Mrv0541 02231219412D          

 61 65  0  0  0  0            999 V2000
   27.2057  -12.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7276  -13.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9083  -10.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1756  -14.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0664  -12.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7698  -17.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7883   -9.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3578  -18.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5659  -13.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6300  -16.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9568  -10.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1997  -16.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1183  -14.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1337  -19.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2111  -17.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0739  -18.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4966  -16.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3858  -14.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1192  -13.4168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1469  -15.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9066  -14.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6538  -14.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6538  -14.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8540  -13.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5322  -12.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8085  -12.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8816  -15.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7062  -12.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4577  -12.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6068  -13.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3125  -15.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0071  -11.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3102  -13.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7339  -16.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598  -16.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8085  -16.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6344  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6400  -14.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6400  -14.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383  -13.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6593  -13.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4853  -16.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383  -15.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2173  -11.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1805  -17.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6869  -15.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9255  -15.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2118  -16.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6602  -10.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0488  -17.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9834  -13.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4338  -18.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9255  -16.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0712  -13.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3973  -11.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8705  -16.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1351   -9.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8688  -17.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2225  -13.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8805  -18.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2111  -16.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 54  2  0  0  0  0
  5 55  2  0  0  0  0
  6 56  1  0  0  0  0
  7 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
 10 56  2  0  0  0  0
 11 57  2  0  0  0  0
 12 58  2  0  0  0  0
 13 59  2  0  0  0  0
 14 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 60  2  0  0  0  0
 17 61  2  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  0  0  0  0
 20 36  1  0  0  0  0
 20 42  2  0  0  0  0
 21 40  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 25 32  1  0  0  0  0
 26 30  2  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 41  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 54  1  0  0  0  0
 34 35  2  0  0  0  0
 34 42  1  0  0  0  0
 34 45  1  0  0  0  0
 35 36  1  0  0  0  0
 35 50  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 38 47  1  0  0  0  0
 39 40  1  0  0  0  0
 39 51  1  0  0  0  0
 40 41  1  0  0  0  0
 42 46  1  0  0  0  0
 43 46  2  0  0  0  0
 44 55  1  0  0  0  0
 45 52  1  0  0  0  0
 47 53  1  0  0  0  0
 48 56  1  0  0  0  0
 49 57  1  0  0  0  0
 50 58  1  0  0  0  0
 51 59  1  0  0  0  0
 52 60  1  0  0  0  0
 53 61  1  0  0  0  0
M  END

HMDB0003327
     RDKit          3D
Mesohydroxy uroporphyrin III
 99103  0  0  0  0  0  0  0  0999 V2000
    5.3865    1.9527    1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    0.7767    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    0.2471    2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.1091    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    0.5082   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.0003   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    2.2291   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    3.4314   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    4.4208   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    4.2241    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    5.6337   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.2875   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    3.3080   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    3.1627   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    2.1444   -0.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.4505   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    1.6089    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    0.2059    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -0.3699    0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.6958    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -2.7480    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -2.7955    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.8722    0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -2.0177    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.1937   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.1657   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.9964   -0.6896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -3.1595    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -3.6418    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -4.6328    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -4.2570   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -3.6389   -1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -4.5718   -1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.6130    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -4.7465    2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -5.8955    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -6.1111    2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -6.7224    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.9778    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -3.3185   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -4.0017   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -5.3016   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -6.0381   -2.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -5.7029   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -0.7638   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -0.5447   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -0.9627    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482   -1.2950   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3300   -2.1476   -2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -1.0614   -3.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    3.6734    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    4.4408    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    5.0618    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    5.9806   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    5.6271   -1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    7.2990   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    4.1402    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    5.4460    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    5.2446    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    4.1124    2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    6.3394    2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -0.4370    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065   -0.4932   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -0.9972    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.2403   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.3141   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    3.1546   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    3.9196   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    5.9020    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    4.2801   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    1.2670   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.9712    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.1250    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -3.7023    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -1.7722   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -4.1279    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -2.7345    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -4.9342    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -5.5697    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -5.5288   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -4.4200    3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -5.1051    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -6.7285    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -3.9697    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -3.2573   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -4.2557   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -3.4012   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -5.2552   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    0.5407   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2825   -0.5477   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -1.0080   -4.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    5.2299    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    3.6835    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    4.2871   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    5.6527    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    7.7131   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    6.1581    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    5.8598   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    6.3635    2.6769 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
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 61 99  1  0
M  END


  Mrv0541 02231219412D          

 61 65  0  0  0  0            999 V2000
   27.2057  -12.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.7276  -13.4254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9083  -10.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1756  -14.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0664  -12.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7698  -17.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7883   -9.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3578  -18.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5659  -13.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6300  -16.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9568  -10.0711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1997  -16.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1183  -14.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1337  -19.7647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.0739  -18.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6593  -13.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4853  -16.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4383  -15.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2173  -11.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2111  -16.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 54  2  0  0  0  0
  5 55  2  0  0  0  0
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  9 59  1  0  0  0  0
 10 56  2  0  0  0  0
 11 57  2  0  0  0  0
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 17 61  2  0  0  0  0
 18 24  1  0  0  0  0
 18 27  1  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  0  0  0  0
 20 36  1  0  0  0  0
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 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
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 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
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 25 28  2  0  0  0  0
 25 32  1  0  0  0  0
 26 30  2  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 41  2  0  0  0  0
 31 48  1  0  0  0  0
 32 49  1  0  0  0  0
 33 54  1  0  0  0  0
 34 35  2  0  0  0  0
 34 42  1  0  0  0  0
 34 45  1  0  0  0  0
 35 36  1  0  0  0  0
 35 50  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 38 47  1  0  0  0  0
 39 40  1  0  0  0  0
 39 51  1  0  0  0  0
 40 41  1  0  0  0  0
 42 46  1  0  0  0  0
 43 46  2  0  0  0  0
 44 55  1  0  0  0  0
 45 52  1  0  0  0  0
 47 53  1  0  0  0  0
 48 56  1  0  0  0  0
 49 57  1  0  0  0  0
 50 58  1  0  0  0  0
 51 59  1  0  0  0  0
 52 60  1  0  0  0  0
 53 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003327

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(C(O)=O)C1=C2NC(\C=C3/N=C(/C=C4\N=C(\C=C5/N\C(=C/2)C(CCC(O)=O)=C5CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N4O17/c45-31(46)5-1-16-20(9-35(53)54)27-13-26-19(4-8-34(51)52)38(39(59)40(60)61)30(44-26)15-25-18(3-7-33(49)50)22(11-37(57)58)29(43-25)14-28-21(10-36(55)56)17(2-6-32(47)48)24(42-28)12-23(16)41-27/h12-15,39,43-44,59H,1-11H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,60,61)/b23-12-,24-12-,25-15-,26-13-,27-13-,28-14-,29-14-,30-15-

> <INCHI_KEY>
YJTWTRZGXOUSMM-FMHKYKDHSA-N

> <FORMULA>
C40H38N4O17

> <MOLECULAR_WEIGHT>
846.7463

> <EXACT_MASS>
846.22319581

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
86.00049862554944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{5-[carboxy(hydroxy)methyl]-9,15,19-tris(2-carboxyethyl)-10,14,20-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-4-yl}propanoic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
2.7971817359999998

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.358129389232342

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.981782581603964

> <JCHEM_POLAR_SURFACE_AREA>
375.98999999999995

> <JCHEM_REFRACTIVITY>
202.65960000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-[carboxy(hydroxy)methyl]-9,15,19-tris(2-carboxyethyl)-10,14,20-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-4-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003327
     RDKit          3D
Mesohydroxy uroporphyrin III
 99103  0  0  0  0  0  0  0  0999 V2000
    5.3865    1.9527    1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    0.7767    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    0.2471    2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.1091    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    0.5082   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.0003   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    2.2291   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    3.4314   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    4.4208   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    4.2241    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    5.6337   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.2875   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    3.3080   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    3.1627   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    2.1444   -0.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.4505   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    1.6089    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    0.2059    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -0.3699    0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.6958    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -2.7480    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -2.7955    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.8722    0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -2.0177    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.1937   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.1657   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.9964   -0.6896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -3.1595    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -3.6418    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -4.6328    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -4.2570   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -3.6389   -1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -4.5718   -1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.6130    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -4.7465    2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -5.8955    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -6.1111    2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -6.7224    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.9778    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -3.3185   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -4.0017   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -5.3016   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -6.0381   -2.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -5.7029   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -0.7638   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -0.5447   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -0.9627    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482   -1.2950   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3300   -2.1476   -2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -1.0614   -3.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    3.6734    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    4.4408    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    5.0618    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    5.9806   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    5.6271   -1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    7.2990   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    4.1402    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    5.4460    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    5.2446    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    4.1124    2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    6.3394    2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0350    1.2670   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.9712    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.1250    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -3.7023    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5041    0.5407   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6673   -1.0080   -4.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    5.2299    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7936    4.2871   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    5.6527    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    7.7131   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1500    5.8598   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    6.3635    2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      50.784 -23.871   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      53.625 -25.061   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      40.895 -20.267   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      52.594 -27.521   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      41.191 -22.918   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      51.837 -32.784   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      46.271 -17.264   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      49.201 -33.989   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      36.523 -25.113   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      53.443 -30.654   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      48.453 -18.799   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      48.906 -31.338   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      37.554 -27.573   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      43.183 -36.894   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      37.727 -32.545   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      41.205 -35.105   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      36.394 -30.235   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      47.387 -27.154   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0      45.023 -25.045   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      45.074 -29.263   0.000  0.00  0.00           N+0
HETATM   21  N   UNK     0      42.759 -27.154   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      49.754 -27.873   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      49.754 -26.331   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      48.261 -25.919   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.793 -22.577   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.309 -24.016   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.312 -28.286   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      44.252 -22.577   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.788 -24.068   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      47.799 -24.480   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      50.983 -28.800   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      46.680 -21.318   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      50.979 -25.398   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      44.303 -31.679   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      45.845 -31.679   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      46.309 -30.188   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      47.851 -29.776   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      40.395 -27.925   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.395 -26.383   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      41.885 -25.970   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      42.297 -24.480   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      43.839 -30.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      41.885 -28.337   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      43.339 -21.337   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      43.270 -32.821   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      42.349 -29.776   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      39.061 -28.695   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      50.795 -30.329   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      46.032 -19.921   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      46.758 -32.919   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      39.169 -25.450   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      43.743 -34.286   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      39.061 -30.235   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      52.400 -25.993   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      41.808 -21.507   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      52.025 -31.256   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      46.919 -18.661   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      48.288 -32.748   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      37.749 -26.046   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      42.710 -35.429   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      37.727 -31.005   0.000  0.00  0.00           C+0
CONECT    1   33                                                            
CONECT    2   54                                                            
CONECT    3   55                                                            
CONECT    4   54                                                            
CONECT    5   55                                                            
CONECT    6   56                                                            
CONECT    7   57                                                            
CONECT    8   58                                                            
CONECT    9   59                                                            
CONECT   10   56                                                            
CONECT   11   57                                                            
CONECT   12   58                                                            
CONECT   13   59                                                            
CONECT   14   60                                                            
CONECT   15   61                                                            
CONECT   16   60                                                            
CONECT   17   61                                                            
CONECT   18   24   27                                                       
CONECT   19   26   29                                                       
CONECT   20   36   42                                                       
CONECT   21   40   43                                                       
CONECT   22   23   27   31                                                  
CONECT   23   22   24   33                                                  
CONECT   24   18   23   30                                                  
CONECT   25   26   28   32                                                  
CONECT   26   19   25   30                                                  
CONECT   27   18   22   37                                                  
CONECT   28   25   29   44                                                  
CONECT   29   19   28   41                                                  
CONECT   30   24   26                                                       
CONECT   31   22   48                                                       
CONECT   32   25   49                                                       
CONECT   33    1   23   54                                                  
CONECT   34   35   42   45                                                  
CONECT   35   34   36   50                                                  
CONECT   36   20   35   37                                                  
CONECT   37   27   36                                                       
CONECT   38   39   43   47                                                  
CONECT   39   38   40   51                                                  
CONECT   40   21   39   41                                                  
CONECT   41   29   40                                                       
CONECT   42   20   34   46                                                  
CONECT   43   21   38   46                                                  
CONECT   44   28   55                                                       
CONECT   45   34   52                                                       
CONECT   46   42   43                                                       
CONECT   47   38   53                                                       
CONECT   48   31   56                                                       
CONECT   49   32   57                                                       
CONECT   50   35   58                                                       
CONECT   51   39   59                                                       
CONECT   52   45   60                                                       
CONECT   53   47   61                                                       
CONECT   54    2    4   33                                                  
CONECT   55    3    5   44                                                  
CONECT   56    6   10   48                                                  
CONECT   57    7   11   49                                                  
CONECT   58    8   12   50                                                  
CONECT   59    9   13   51                                                  
CONECT   60   14   16   52                                                  
CONECT   61   15   17   53                                                  
MASTER        0    0    0    0    0    0    0    0   61    0  130    0
END

COMPND    HMDB0003327
HETATM    1  O1  UNL     1       5.386   1.953   1.145  1.00  0.00           O  
HETATM    2  C1  UNL     1       5.730   0.777   1.177  1.00  0.00           C  
HETATM    3  O2  UNL     1       6.206   0.247   2.398  1.00  0.00           O  
HETATM    4  C2  UNL     1       5.672  -0.109   0.010  1.00  0.00           C  
HETATM    5  C3  UNL     1       5.156   0.508  -1.245  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.785   1.000  -1.068  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.376   2.229  -1.196  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.226   3.431  -1.534  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.079   4.421  -0.430  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.360   4.224   0.581  1.00  0.00           O  
HETATM   11  O4  UNL     1       4.756   5.634  -0.486  1.00  0.00           O  
HETATM   12  C8  UNL     1       1.946   2.288  -0.962  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.988   3.308  -0.982  1.00  0.00           C  
HETATM   14  C10 UNL     1      -0.361   3.163  -0.614  1.00  0.00           C  
HETATM   15  N1  UNL     1      -1.212   2.144  -0.831  1.00  0.00           N  
HETATM   16  C11 UNL     1      -2.343   2.451  -0.153  1.00  0.00           C  
HETATM   17  C12 UNL     1      -3.445   1.609   0.118  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.261   0.206   0.364  1.00  0.00           C  
HETATM   19  N2  UNL     1      -2.201  -0.370   0.959  1.00  0.00           N  
HETATM   20  C14 UNL     1      -2.342  -1.696   0.812  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.486  -2.748   1.161  1.00  0.00           C  
HETATM   22  C16 UNL     1      -0.097  -2.796   1.048  1.00  0.00           C  
HETATM   23  N3  UNL     1       0.461  -1.872   0.254  1.00  0.00           N  
HETATM   24  C17 UNL     1       1.775  -2.018   0.225  1.00  0.00           C  
HETATM   25  C18 UNL     1       2.554  -1.194  -0.545  1.00  0.00           C  
HETATM   26  C19 UNL     1       2.607   0.166  -0.732  1.00  0.00           C  
HETATM   27  N4  UNL     1       1.582   0.996  -0.690  1.00  0.00           N  
HETATM   28  C20 UNL     1       2.113  -3.160   1.096  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.454  -3.642   1.414  1.00  0.00           C  
HETATM   30  C22 UNL     1       4.060  -4.633   0.479  1.00  0.00           C  
HETATM   31  C23 UNL     1       4.264  -4.257  -0.906  1.00  0.00           C  
HETATM   32  O5  UNL     1       5.293  -3.639  -1.272  1.00  0.00           O  
HETATM   33  O6  UNL     1       3.321  -4.572  -1.869  1.00  0.00           O  
HETATM   34  C24 UNL     1       0.952  -3.613   1.583  1.00  0.00           C  
HETATM   35  C25 UNL     1       0.854  -4.747   2.501  1.00  0.00           C  
HETATM   36  C26 UNL     1       0.130  -5.895   1.927  1.00  0.00           C  
HETATM   37  O7  UNL     1      -1.052  -6.111   2.254  1.00  0.00           O  
HETATM   38  O8  UNL     1       0.808  -6.722   1.015  1.00  0.00           O  
HETATM   39  C27 UNL     1      -3.545  -1.978   0.110  1.00  0.00           C  
HETATM   40  C28 UNL     1      -4.122  -3.319  -0.226  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.448  -4.002  -1.370  1.00  0.00           C  
HETATM   42  C30 UNL     1      -4.105  -5.302  -1.591  1.00  0.00           C  
HETATM   43  O9  UNL     1      -3.708  -6.038  -2.512  1.00  0.00           O  
HETATM   44  O10 UNL     1      -5.144  -5.703  -0.794  1.00  0.00           O  
HETATM   45  C31 UNL     1      -4.108  -0.764  -0.162  1.00  0.00           C  
HETATM   46  C32 UNL     1      -5.418  -0.545  -0.864  1.00  0.00           C  
HETATM   47  O11 UNL     1      -6.418  -0.963   0.014  1.00  0.00           O  
HETATM   48  C33 UNL     1      -5.448  -1.295  -2.125  1.00  0.00           C  
HETATM   49  O12 UNL     1      -6.330  -2.148  -2.364  1.00  0.00           O  
HETATM   50  O13 UNL     1      -4.479  -1.061  -3.088  1.00  0.00           O  
HETATM   51  C34 UNL     1      -2.216   3.673   0.480  1.00  0.00           C  
HETATM   52  C35 UNL     1      -3.203   4.441   1.317  1.00  0.00           C  
HETATM   53  C36 UNL     1      -4.227   5.062   0.395  1.00  0.00           C  
HETATM   54  C37 UNL     1      -3.661   5.981  -0.611  1.00  0.00           C  
HETATM   55  O14 UNL     1      -2.752   5.627  -1.439  1.00  0.00           O  
HETATM   56  O15 UNL     1      -4.077   7.299  -0.730  1.00  0.00           O  
HETATM   57  C38 UNL     1      -0.963   4.140   0.200  1.00  0.00           C  
HETATM   58  C39 UNL     1      -0.396   5.446   0.700  1.00  0.00           C  
HETATM   59  C40 UNL     1       0.530   5.245   1.816  1.00  0.00           C  
HETATM   60  O16 UNL     1       0.778   4.112   2.273  1.00  0.00           O  
HETATM   61  O17 UNL     1       1.154   6.339   2.386  1.00  0.00           O  
HETATM   62  H1  UNL     1       6.953  -0.437   2.397  1.00  0.00           H  
HETATM   63  H2  UNL     1       6.706  -0.493  -0.158  1.00  0.00           H  
HETATM   64  H3  UNL     1       5.084  -0.997   0.308  1.00  0.00           H  
HETATM   65  H4  UNL     1       5.844   1.240  -1.697  1.00  0.00           H  
HETATM   66  H5  UNL     1       5.091  -0.314  -2.027  1.00  0.00           H  
HETATM   67  H6  UNL     1       5.275   3.155  -1.564  1.00  0.00           H  
HETATM   68  H7  UNL     1       3.846   3.920  -2.458  1.00  0.00           H  
HETATM   69  H8  UNL     1       5.367   5.902   0.275  1.00  0.00           H  
HETATM   70  H9  UNL     1       1.377   4.280  -1.299  1.00  0.00           H  
HETATM   71  H10 UNL     1      -1.035   1.267  -1.494  1.00  0.00           H  
HETATM   72  H11 UNL     1      -4.445   1.971   0.152  1.00  0.00           H  
HETATM   73  H12 UNL     1      -1.375   0.125   1.531  1.00  0.00           H  
HETATM   74  H13 UNL     1      -1.894  -3.702   1.567  1.00  0.00           H  
HETATM   75  H14 UNL     1       3.305  -1.772  -1.141  1.00  0.00           H  
HETATM   76  H15 UNL     1       3.503  -4.128   2.439  1.00  0.00           H  
HETATM   77  H16 UNL     1       4.120  -2.734   1.471  1.00  0.00           H  
HETATM   78  H17 UNL     1       5.065  -4.934   0.885  1.00  0.00           H  
HETATM   79  H18 UNL     1       3.406  -5.570   0.562  1.00  0.00           H  
HETATM   80  H19 UNL     1       3.228  -5.529  -2.200  1.00  0.00           H  
HETATM   81  H20 UNL     1       0.343  -4.420   3.462  1.00  0.00           H  
HETATM   82  H21 UNL     1       1.854  -5.105   2.828  1.00  0.00           H  
HETATM   83  H22 UNL     1       0.450  -6.729   0.077  1.00  0.00           H  
HETATM   84  H23 UNL     1      -3.882  -3.970   0.687  1.00  0.00           H  
HETATM   85  H24 UNL     1      -5.198  -3.257  -0.247  1.00  0.00           H  
HETATM   86  H25 UNL     1      -2.373  -4.256  -1.117  1.00  0.00           H  
HETATM   87  H26 UNL     1      -3.368  -3.401  -2.297  1.00  0.00           H  
HETATM   88  H27 UNL     1      -6.069  -5.255  -0.830  1.00  0.00           H  
HETATM   89  H28 UNL     1      -5.504   0.541  -1.090  1.00  0.00           H  
HETATM   90  H29 UNL     1      -7.282  -0.548  -0.186  1.00  0.00           H  
HETATM   91  H30 UNL     1      -4.667  -1.008  -4.070  1.00  0.00           H  
HETATM   92  H31 UNL     1      -2.712   5.230   1.867  1.00  0.00           H  
HETATM   93  H32 UNL     1      -3.696   3.684   1.965  1.00  0.00           H  
HETATM   94  H33 UNL     1      -4.794   4.287  -0.201  1.00  0.00           H  
HETATM   95  H34 UNL     1      -4.983   5.653   0.986  1.00  0.00           H  
HETATM   96  H35 UNL     1      -4.386   7.713  -1.575  1.00  0.00           H  
HETATM   97  H36 UNL     1      -1.200   6.158   0.895  1.00  0.00           H  
HETATM   98  H37 UNL     1       0.150   5.860  -0.203  1.00  0.00           H  
HETATM   99  H38 UNL     1       2.106   6.364   2.677  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   57   57
CONECT   15   16   71
CONECT   16   17   51   51
CONECT   17   18   18   72
CONECT   18   19   45
CONECT   19   20   73
CONECT   20   21   21   39
CONECT   21   22   74
CONECT   22   23   23   34
CONECT   23   24
CONECT   24   25   25   28
CONECT   25   26   75
CONECT   26   27   27
CONECT   28   29   34   34
CONECT   29   30   76   77
CONECT   30   31   78   79
CONECT   31   32   32   33
CONECT   33   80
CONECT   34   35
CONECT   35   36   81   82
CONECT   36   37   37   38
CONECT   38   83
CONECT   39   40   45   45
CONECT   40   41   84   85
CONECT   41   42   86   87
CONECT   42   43   43   44
CONECT   44   88
CONECT   45   46
CONECT   46   47   48   89
CONECT   47   90
CONECT   48   49   49   50
CONECT   50   91
CONECT   51   52   57
CONECT   52   53   92   93
CONECT   53   54   94   95
CONECT   54   55   55   56
CONECT   56   96
CONECT   57   58
CONECT   58   59   97   98
CONECT   59   60   60   61
CONECT   61   99
END

HMDB0003327
     RDKit          3D
Mesohydroxy uroporphyrin III
 99103  0  0  0  0  0  0  0  0999 V2000
    5.3865    1.9527    1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7304    0.7767    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063    0.2471    2.3983 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   -0.1091    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1557    0.5082   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.0003   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    2.2291   -1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    3.4314   -1.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793    4.4208   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598    4.2241    0.5811 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    5.6337   -0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    2.2875   -0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9877    3.3080   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    3.1627   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    2.1444   -0.8310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428    2.4505   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4451    1.6089    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    0.2059    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -0.3699    0.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.6958    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -2.7480    1.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -2.7955    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4606   -1.8722    0.2537 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -2.0177    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -1.1937   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074    0.1657   -0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    0.9964   -0.6896 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131   -3.1595    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539   -3.6418    1.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597   -4.6328    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640   -4.2570   -0.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -3.6389   -1.2720 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3214   -4.5718   -1.8692 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.6130    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536   -4.7465    2.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1301   -5.8955    1.9266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0515   -6.1111    2.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -6.7224    1.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.9778    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -3.3185   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478   -4.0017   -1.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047   -5.3016   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084   -6.0381   -2.5120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1437   -5.7029   -0.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1078   -0.7638   -0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -0.5447   -0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4176   -0.9627    0.0135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4482   -1.2950   -2.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3300   -2.1476   -2.3643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794   -1.0614   -3.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    3.6734    0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031    4.4408    1.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2268    5.0618    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    5.9806   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7519    5.6271   -1.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0773    7.2990   -0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9629    4.1402    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964    5.4460    0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    5.2446    1.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777    4.1124    2.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    6.3394    2.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -0.4370    2.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7065   -0.4932   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844   -0.9972    0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    1.2403   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908   -0.3141   -2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2748    3.1546   -1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8462    3.9196   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3671    5.9020    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3771    4.2801   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0350    1.2670   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4453    1.9712    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.1250    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8936   -3.7023    1.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052   -1.7722   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5031   -4.1279    2.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1196   -2.7345    1.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0654   -4.9342    0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -5.5697    0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2280   -5.5288   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3431   -4.4200    3.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8535   -5.1051    2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -6.7285    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8822   -3.9697    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977   -3.2573   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3727   -4.2557   -1.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3684   -3.4012   -2.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0694   -5.2552   -0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5041    0.5407   -1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2825   -0.5477   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673   -1.0080   -4.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7121    5.2299    1.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6958    3.6835    1.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    4.2871   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9830    5.6527    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861    7.7131   -1.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    6.1581    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1500    5.8598   -0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1059    6.3635    2.6769 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  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  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  1  0
 31 32  2  0
 31 33  1  0
 28 34  2  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
 39 45  2  0
 45 46  1  0
 46 47  1  0
 46 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  1  0
 54 55  2  0
 54 56  1  0
 51 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
 57 14  2  0
 45 18  1  0
 34 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
 19 73  1  0
 21 74  1  0
 25 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 33 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
 44 88  1  0
 46 89  1  0
 47 90  1  0
 50 91  1  0
 52 92  1  0
 52 93  1  0
 53 94  1  0
 53 95  1  0
 56 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
3,8,13,17-Tetrakis(carboxymethyl)-5(10-,15 or 20)-hydroxy-21H,23H-porphine-2,7,12,18-tetrapropanoate	HMDB
3,8,13,17-Tetrakis(carboxymethyl)-5(10-,15 or 20)-hydroxy-21H,23H-porphine-2,7,12,18-tetrapropanoic acid	HMDB
3-{10-[carboxy(hydroxy)methyl]-9,14,20-tris(2-carboxyethyl)-5,15,19-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6(24),7,9,11,13,15,17,19-undecaen-4-yl}propanoate	HMDB

Chemical Formula

C₄₀H₃₈N₄O₁₇

Average Molecular Weight

846.7463

Monoisotopic Molecular Weight

846.22319581

IUPAC Name

3-{5-[carboxy(hydroxy)methyl]-9,15,19-tris(2-carboxyethyl)-10,14,20-tris(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaen-4-yl}propanoic acid

Traditional Name

CAS Registry Number

136466-48-3

SMILES

OC(C(O)=O)C1=C2NC(\C=C3/N=C(/C=C4\N=C(\C=C5/N\C(=C/2)C(CCC(O)=O)=C5CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O

InChI Identifier

InChI=1S/C40H38N4O17/c45-31(46)5-1-16-20(9-35(53)54)27-13-26-19(4-8-34(51)52)38(39(59)40(60)61)30(44-26)15-25-18(3-7-33(49)50)22(11-37(57)58)29(43-25)14-28-21(10-36(55)56)17(2-6-32(47)48)24(42-28)12-23(16)41-27/h12-15,39,43-44,59H,1-11H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,60,61)/b23-12-,24-12-,25-15-,26-13-,27-13-,28-14-,29-14-,30-15-

InChI Key

YJTWTRZGXOUSMM-FMHKYKDHSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0003327)

Cellular substructure

Membrane (HMDB: HMDB0003327)

Source

Endogenous

Endogenous (HMDB: HMDB0003327)

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

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	0.43	ALOGPS
logP	2.8	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.98	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	375.99 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	202.66 m³·mol⁻¹	ChemAxon
Polarizability	86 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]+	278.759	30932474
DeepCCS	[M-H]-	276.605	30932474
DeepCCS	[M-2H]-	310.125	30932474
DeepCCS	[M+Na]+	284.672	30932474
AllCCS	[M+H]+	277.3	32859911
AllCCS	[M+H-H2O]+	277.2	32859911
AllCCS	[M+NH4]+	277.3	32859911
AllCCS	[M+Na]+	277.2	32859911
AllCCS	[M-H]-	276.5	32859911
AllCCS	[M+Na-2H]-	281.2	32859911
AllCCS	[M+HCOO]-	286.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mesohydroxy uroporphyrin III	OC(C(O)=O)C1=C2NC(\C=C3/N=C(/C=C4\N=C(\C=C5/N\C(=C/2)C(CCC(O)=O)=C5CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	7716.2	Standard polar	33892256
Mesohydroxy uroporphyrin III	OC(C(O)=O)C1=C2NC(\C=C3/N=C(/C=C4\N=C(\C=C5/N\C(=C/2)C(CCC(O)=O)=C5CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	4945.5	Standard non polar	33892256
Mesohydroxy uroporphyrin III	OC(C(O)=O)C1=C2NC(\C=C3/N=C(/C=C4\N=C(\C=C5/N\C(=C/2)C(CCC(O)=O)=C5CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O	8167.3	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 - Mesohydroxy uroporphyrin III 10V, Positive-QTOF	splash10-03gi-0000000890-240a345da6d1e6192827	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 20V, Positive-QTOF	splash10-05o0-0000000930-eba8f5f49e5b469fa163	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 40V, Positive-QTOF	splash10-07c6-0000000900-608677ee23cbc9fb53b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 10V, Negative-QTOF	splash10-0fai-0000000890-efbf33586b72affe5894	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 20V, Negative-QTOF	splash10-0ke9-0000000910-d268bcd377e840035b72	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 40V, Negative-QTOF	splash10-0kdi-0000000900-d0babc4c6fbdb667e0f3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 10V, Positive-QTOF	splash10-057r-0000000970-2dda54fa1688d70bd07c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 20V, Positive-QTOF	splash10-052f-0000000900-35bcf11d5ffc7a26a51a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 40V, Positive-QTOF	splash10-0a6u-0000000900-4547a183803b2629ff9e	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 10V, Negative-QTOF	splash10-053r-0000000900-53f5b760be9bbf27ea60	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 20V, Negative-QTOF	splash10-0a4i-0000000900-f6ebd66364f01fdb4ef5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mesohydroxy uroporphyrin III 40V, Negative-QTOF	splash10-0a6r-0000000900-2143ee579af33dc5c8dd	2021-09-25	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

FDB023141

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6884

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 Mesohydroxy uroporphyrin III (HMDB0003327)

MOL for HMDB0003327 (Mesohydroxy uroporphyrin III)

3D MOL for HMDB0003327 (Mesohydroxy uroporphyrin III)

3D SDF for HMDB0003327 (Mesohydroxy uroporphyrin III)

3D-SDF for HMDB0003327 (Mesohydroxy uroporphyrin III)

PDB for HMDB0003327 (Mesohydroxy uroporphyrin III)

3D PDB for HMDB0003327 (Mesohydroxy uroporphyrin III)

SMILES for HMDB0003327 (Mesohydroxy uroporphyrin III)

INCHI for HMDB0003327 (Mesohydroxy uroporphyrin III)

Structure for HMDB0003327 (Mesohydroxy uroporphyrin III)

3D Structure for HMDB0003327 (Mesohydroxy uroporphyrin III)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra