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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 06:29:42 UTC

Update Date

2021-09-24 06:29:42 UTC

HMDB ID

HMDB0304020

Secondary Accession Numbers

None

Metabolite Identification

Common Name

131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester

Description

131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester is a member of the class of compounds known as metalloporphyrins. Metalloporphyrins are polycyclic compounds containing a porphyrin moiety and a metal atom. 131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester is practically insoluble (in water) and a weakly acidic compound (based on its pKa). 131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester can be found in a number of food items such as cauliflower, winter savory, butternut, and watermelon, which makes 131-oxo-magnesium-protoporphyrin ix 13-monomethyl ester a potential biomarker for the consumption of these food products.

Structure

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

  Mrv1533007131514082D          

 45 48  0  0  0  0            999 V2000
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -4.0502    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
 11 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  2  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  2  0  0  0  0
 27 14  2  0  0  0  0
 27 20  1  0  0  0  0
 28 13  2  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  2  0  0  0  0
 30 15  2  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 11  1  0  0  0  0
 34 16  1  0  0  0  0
 35 20  2  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 24  1  0  0  0  0
 36 28  1  0  0  0  0
 37 26  1  0  0  0  0
 37 29  1  0  0  0  0
 38 25  2  0  0  0  0
 38 30  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44  7  1  0  0  0  0
 44 34  1  0  0  0  0
M  CHG  4  36  -1  37  -1  42  -1  45   2
M  END

HMDB0304020
     RDKit          3D
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester
 76 79  0  0  0  0  0  0  0  0999 V2000
   -2.0559   -6.9667    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -5.8520    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -4.5006    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -4.1109    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -4.9172   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -2.7166   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -1.8362   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.5123   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.1574    0.1364 N   0  0  0  0  0  2  0  0  0  0  0  0
   -3.3666    1.4115    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.3305    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533    2.4677    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    1.4447    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.8437   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    0.9553   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -0.3828   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.0462    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.2861    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -3.2373    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -3.3544    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -2.3220    0.1548 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.5815   -2.4357    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -3.6565    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -1.2589    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -1.0181   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -1.9484   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    0.2700   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.1973   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -0.3827   -1.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    0.7901    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299    0.6978    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    3.3254    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    4.0880   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    5.5448    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    6.0957   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    5.3436   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    7.4477   -0.1576 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3066    3.6915    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    5.0789    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.5361    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    2.7439    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    0.3311   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.0904   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -0.5287   -1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
   -2.8932   -6.9790   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -7.8928    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -5.8838    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -5.5899    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -4.1893   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -5.4534   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -2.2525   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    3.0090    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.3432   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -3.9748    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -3.9276   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -4.4658    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -3.5042    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    0.4221   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    1.0932   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504    1.4807    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -0.3035    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842    0.7619   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    3.9115   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    3.6497    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    5.7782    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    6.0932   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    5.7386   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    5.5050    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    4.9824    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999    2.4635    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    3.3796   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    3.3234    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032    0.4071   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -0.6965   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.8421   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 14 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  2  0
 38 39  1  0
 10 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  3
 20  3  1  0
 21  6  1  0
 42  8  2  0
 38 12  1  0
 24 16  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 11 53  1  0
 15 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 39 68  1  0
 39 69  1  0
 39 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
 43 74  1  0
 44 75  1  0
 44 76  1  0
M  CHG  4   9  -1  21  -1  37  -1  45   2
M  END

  Mrv1533007131514082D          

 45 48  0  0  0  0            999 V2000
   -3.1422   -2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548    1.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -2.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5937    2.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5103    0.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562   -1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6046    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -2.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0112   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -0.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    2.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393    1.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0558   -1.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106   -1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    0.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7107    1.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6690   -0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239    1.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8449    1.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1776    1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297    1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -0.8857    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8926    0.8706    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.8501   -0.8709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425    2.4074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4994   -1.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -3.2792    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4752    1.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5661   -4.0502    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  8  1  2  0  0  0  0
  9  2  2  0  0  0  0
 11 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 19  2  0  0  0  0
 24 12  2  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 19  1  0  0  0  0
 26 13  1  0  0  0  0
 26 18  2  0  0  0  0
 27 14  2  0  0  0  0
 27 20  1  0  0  0  0
 28 13  2  0  0  0  0
 28 21  1  0  0  0  0
 29 14  1  0  0  0  0
 29 22  2  0  0  0  0
 30 15  2  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 11  1  0  0  0  0
 34 16  1  0  0  0  0
 35 20  2  0  0  0  0
 35 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 24  1  0  0  0  0
 36 28  1  0  0  0  0
 37 26  1  0  0  0  0
 37 29  1  0  0  0  0
 38 25  2  0  0  0  0
 38 30  1  0  0  0  0
 39 27  1  0  0  0  0
 39 31  2  0  0  0  0
 40 32  2  0  0  0  0
 41 33  2  0  0  0  0
 42 33  1  0  0  0  0
 43 34  2  0  0  0  0
 44  7  1  0  0  0  0
 44 34  1  0  0  0  0
M  CHG  4  36  -1  37  -1  42  -1  45   2
M  END
> <DATABASE_ID>
HMDB0304020

> <DATABASE_NAME>
hmdb

> <SMILES>
[Mg++].COC(=O)CC(=O)C1=C(C)\C2=C\C3=C(C=C)C(C)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C1=N2)/C(CCC([O-])=O)=C4C)C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;

> <INCHI_KEY>
IOQIILLGNAOXJE-JXBSUKTBSA-K

> <FORMULA>
C35H31MgN4O5

> <MOLECULAR_WEIGHT>
611.962

> <EXACT_MASS>
611.21503539

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
66.2647970169624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
6.761134271028308

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.137765679352057

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9543080293807544

> <JCHEM_PKA_STRONGEST_BASIC>
4.68113770380435

> <JCHEM_POLAR_SURFACE_AREA>
135.05999999999997

> <JCHEM_REFRACTIVITY>
181.47710000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304020
     RDKit          3D
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester
 76 79  0  0  0  0  0  0  0  0999 V2000
   -2.0559   -6.9667    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -5.8520    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -4.5006    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -4.1109    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -4.9172   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -2.7166   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -1.8362   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.5123   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.1574    0.1364 N   0  0  0  0  0  2  0  0  0  0  0  0
   -3.3666    1.4115    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.3305    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533    2.4677    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    1.4447    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.8437   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    0.9553   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -0.3828   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.0462    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.2861    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -3.2373    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -3.3544    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -2.3220    0.1548 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.5815   -2.4357    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -3.6565    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -1.2589    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -1.0181   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -1.9484   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    0.2700   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.1973   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -0.3827   -1.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    0.7901    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299    0.6978    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    3.3254    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    4.0880   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    5.5448    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    6.0957   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    5.3436   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    7.4477   -0.1576 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3066    3.6915    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    5.0789    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.5361    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    2.7439    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    0.3311   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.0904   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -0.5287   -1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
   -2.8932   -6.9790   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -7.8928    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -5.8838    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -5.5899    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -4.1893   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -5.4534   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -2.2525   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    3.0090    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.3432   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -3.9748    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -3.9276   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -4.4658    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -3.5042    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    0.4221   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    1.0932   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504    1.4807    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -0.3035    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842    0.7619   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    3.9115   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    3.6497    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    5.7782    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    6.0932   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    5.7386   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    5.5050    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    4.9824    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999    2.4635    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    3.3796   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    3.3234    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032    0.4071   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -0.6965   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.8421   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 14 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  2  0
 38 39  1  0
 10 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  3
 20  3  1  0
 21  6  1  0
 42  8  2  0
 38 12  1  0
 24 16  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 11 53  1  0
 15 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 39 68  1  0
 39 69  1  0
 39 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
 43 74  1  0
 44 75  1  0
 44 76  1  0
M  CHG  4   9  -1  21  -1  37  -1  45   2
M  END

HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -5.865  -4.525   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.819   6.257   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.977  -5.375   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.329   2.878   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.080  -5.317   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.975   5.372   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.286   1.133   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.332  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.995   5.263   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.358  -2.998   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.906  -4.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.021  -3.826   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.837  -0.088   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.009   3.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.813   0.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.276   1.858   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.766  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.807   2.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.808  -3.801   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.741   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.814  -2.821   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.723   3.748   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.837  -2.754   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.352  -3.072   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.326  -3.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.139   1.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.327   3.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.115  -1.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.351   3.104   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.114  -1.284   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.036   1.393   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.310   3.057   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.427  -4.682   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.798   2.095   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.789   2.821   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -1.583  -1.653   0.000  0.00  0.00           N-1
HETATM   37  N   UNK     0      -1.666   1.625   0.000  0.00  0.00           N-1
HETATM   38  N   UNK     0       1.587  -1.626   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       1.613   1.599   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0       5.866   4.494   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.399  -3.488   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.975  -6.121   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0       8.354   3.531   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       8.764   0.896   0.000  0.00  0.00           O+0
HETATM   45 Mg   UNK     0       8.523  -7.560   0.000  0.00  0.00          Mg+2
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6   20                                                            
CONECT    7   44                                                            
CONECT    8    1   21                                                       
CONECT    9    2   22                                                       
CONECT   10   11   23                                                       
CONECT   11   10   33                                                       
CONECT   12   24   25                                                       
CONECT   13   26   28                                                       
CONECT   14   27   29                                                       
CONECT   15   30   31                                                       
CONECT   16   32   34                                                       
CONECT   17    3   21   24                                                  
CONECT   18    4   22   26                                                  
CONECT   19    5   23   25                                                  
CONECT   20    6   27   35                                                  
CONECT   21    8   17   28                                                  
CONECT   22    9   18   29                                                  
CONECT   23   10   19   30                                                  
CONECT   24   12   17   36                                                  
CONECT   25   12   19   38                                                  
CONECT   26   13   18   37                                                  
CONECT   27   14   20   39                                                  
CONECT   28   13   21   36                                                  
CONECT   29   14   22   37                                                  
CONECT   30   15   23   38                                                  
CONECT   31   15   35   39                                                  
CONECT   32   16   35   40                                                  
CONECT   33   11   41   42                                                  
CONECT   34   16   43   44                                                  
CONECT   35   20   31   32                                                  
CONECT   36   24   28                                                       
CONECT   37   26   29                                                       
CONECT   38   25   30                                                       
CONECT   39   27   31                                                       
CONECT   40   32                                                            
CONECT   41   33                                                            
CONECT   42   33                                                            
CONECT   43   34                                                            
CONECT   44    7   34                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0304020
HETATM    1  C1  UNL     1      -2.056  -6.967   0.466  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.497  -5.852   0.856  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.916  -4.501   0.497  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.118  -4.111   0.005  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.348  -4.917  -0.269  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.011  -2.717  -0.203  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.959  -1.836  -0.694  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.082  -0.512  -0.329  1.00  0.00           C  
HETATM    9  N1  UNL     1      -3.008   0.157   0.136  1.00  0.00           N1-
HETATM   10  C9  UNL     1      -3.367   1.412   0.460  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.475   2.330   0.967  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.153   2.468   0.599  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.391   1.445   0.233  1.00  0.00           N  
HETATM   14  C12 UNL     1       0.833   1.844  -0.069  1.00  0.00           C  
HETATM   15  C13 UNL     1       1.802   0.955  -0.479  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.864  -0.383  -0.083  1.00  0.00           C  
HETATM   17  N3  UNL     1       0.764  -1.046   0.274  1.00  0.00           N  
HETATM   18  C15 UNL     1       1.118  -2.286   0.605  1.00  0.00           C  
HETATM   19  C16 UNL     1       0.220  -3.237   1.026  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.088  -3.354   0.587  1.00  0.00           C  
HETATM   21  N4  UNL     1      -1.798  -2.322   0.155  1.00  0.00           N1-
HETATM   22  C18 UNL     1       2.582  -2.436   0.446  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.406  -3.657   0.705  1.00  0.00           C  
HETATM   24  C20 UNL     1       3.022  -1.259   0.023  1.00  0.00           C  
HETATM   25  C21 UNL     1       4.435  -1.018  -0.243  1.00  0.00           C  
HETATM   26  O1  UNL     1       5.297  -1.948  -0.067  1.00  0.00           O  
HETATM   27  C22 UNL     1       4.981   0.270  -0.720  1.00  0.00           C  
HETATM   28  C23 UNL     1       6.472   0.197  -0.801  1.00  0.00           C  
HETATM   29  O2  UNL     1       7.033  -0.383  -1.753  1.00  0.00           O  
HETATM   30  O3  UNL     1       7.213   0.790   0.206  1.00  0.00           O  
HETATM   31  C24 UNL     1       8.630   0.698   0.092  1.00  0.00           C  
HETATM   32  C25 UNL     1       0.896   3.325   0.120  1.00  0.00           C  
HETATM   33  C26 UNL     1       2.132   4.088  -0.139  1.00  0.00           C  
HETATM   34  C27 UNL     1       2.102   5.545   0.059  1.00  0.00           C  
HETATM   35  C28 UNL     1       3.450   6.096  -0.264  1.00  0.00           C  
HETATM   36  O4  UNL     1       4.366   5.344  -0.622  1.00  0.00           O  
HETATM   37  O5  UNL     1       3.657   7.448  -0.158  1.00  0.00           O1-
HETATM   38  C29 UNL     1      -0.307   3.692   0.524  1.00  0.00           C  
HETATM   39  C30 UNL     1      -0.756   5.079   0.851  1.00  0.00           C  
HETATM   40  C31 UNL     1      -4.736   1.536   0.184  1.00  0.00           C  
HETATM   41  C32 UNL     1      -5.580   2.744   0.383  1.00  0.00           C  
HETATM   42  C33 UNL     1      -5.182   0.331  -0.311  1.00  0.00           C  
HETATM   43  C34 UNL     1      -6.551   0.090  -0.747  1.00  0.00           C  
HETATM   44  C35 UNL     1      -6.757  -0.529  -1.892  1.00  0.00           C  
HETATM   45 MG1  UNL     1       0.000   0.000   0.000  1.00  0.00          MG2+
HETATM   46  H1  UNL     1      -2.893  -6.979  -0.171  1.00  0.00           H  
HETATM   47  H2  UNL     1      -1.609  -7.893   0.834  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.610  -5.884   1.538  1.00  0.00           H  
HETATM   49  H4  UNL     1      -4.586  -5.590   0.572  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.200  -4.189  -0.365  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.296  -5.453  -1.213  1.00  0.00           H  
HETATM   52  H7  UNL     1      -4.649  -2.252  -1.411  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.879   3.009   1.736  1.00  0.00           H  
HETATM   54  H9  UNL     1       2.554   1.343  -1.153  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.531  -3.975   1.766  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.834  -3.928  -0.304  1.00  0.00           H  
HETATM   57  H12 UNL     1       2.692  -4.466   0.971  1.00  0.00           H  
HETATM   58  H13 UNL     1       4.198  -3.504   1.442  1.00  0.00           H  
HETATM   59  H14 UNL     1       4.588   0.422  -1.767  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.660   1.093  -0.079  1.00  0.00           H  
HETATM   61  H16 UNL     1       9.150   1.481   0.649  1.00  0.00           H  
HETATM   62  H17 UNL     1       8.993  -0.304   0.434  1.00  0.00           H  
HETATM   63  H18 UNL     1       8.884   0.762  -0.977  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.412   3.912  -1.227  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.999   3.650   0.413  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.973   5.778   1.150  1.00  0.00           H  
HETATM   67  H22 UNL     1       1.403   6.093  -0.598  1.00  0.00           H  
HETATM   68  H23 UNL     1      -0.825   5.739  -0.029  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.258   5.505   1.732  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.841   4.982   1.184  1.00  0.00           H  
HETATM   71  H26 UNL     1      -6.600   2.463   0.654  1.00  0.00           H  
HETATM   72  H27 UNL     1      -5.509   3.380  -0.531  1.00  0.00           H  
HETATM   73  H28 UNL     1      -5.076   3.323   1.205  1.00  0.00           H  
HETATM   74  H29 UNL     1      -7.403   0.407  -0.151  1.00  0.00           H  
HETATM   75  H30 UNL     1      -7.798  -0.696  -2.185  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.978  -0.842  -2.562  1.00  0.00           H  
CONECT    1    2    2   46   47
CONECT    2    3   48
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   49   50   51
CONECT    6    7    7   21
CONECT    7    8   52
CONECT    8    9   42   42
CONECT    9   10
CONECT   10   11   40   40
CONECT   11   12   12   53
CONECT   12   13   38
CONECT   13   14   14
CONECT   14   15   32
CONECT   15   16   16   54
CONECT   16   17   24
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   20   55
CONECT   20   21
CONECT   22   23   24   24
CONECT   23   56   57   58
CONECT   24   25
CONECT   25   26   26   27
CONECT   27   28   59   60
CONECT   28   29   29   30
CONECT   30   31
CONECT   31   61   62   63
CONECT   32   33   38   38
CONECT   33   34   64   65
CONECT   34   35   66   67
CONECT   35   36   36   37
CONECT   38   39
CONECT   39   68   69   70
CONECT   40   41   42
CONECT   41   71   72   73
CONECT   42   43
CONECT   43   44   44   74
CONECT   44   75   76
END

HMDB0304020
     RDKit          3D
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester
 76 79  0  0  0  0  0  0  0  0999 V2000
   -2.0559   -6.9667    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967   -5.8520    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -4.5006    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -4.1109    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3485   -4.9172   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0111   -2.7166   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9592   -1.8362   -0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -0.5123   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.1574    0.1364 N   0  0  0  0  0  2  0  0  0  0  0  0
   -3.3666    1.4115    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4749    2.3305    0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1533    2.4677    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913    1.4447    0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8327    1.8437   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022    0.9553   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8641   -0.3828   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.0462    0.2743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -2.2861    0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -3.2373    1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881   -3.3544    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7978   -2.3220    0.1548 N   0  0  0  0  0  2  0  0  0  0  0  0
    2.5815   -2.4357    0.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4065   -3.6565    0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -1.2589    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355   -1.0181   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966   -1.9484   -0.0665 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    0.2700   -0.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4717    0.1973   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -0.3827   -1.7530 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2134    0.7901    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6299    0.6978    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8958    3.3254    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    4.0880   -0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1023    5.5448    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    6.0957   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657    5.3436   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571    7.4477   -0.1576 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3066    3.6915    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    5.0789    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7357    1.5361    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5800    2.7439    0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1817    0.3311   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5507    0.0904   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7574   -0.5287   -1.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
   -2.8932   -6.9790   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088   -7.8928    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -5.8838    1.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5864   -5.5899    0.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1999   -4.1893   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2960   -5.4534   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -2.2525   -1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    3.0090    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5538    1.3432   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5308   -3.9748    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8336   -3.9276   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -4.4658    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1981   -3.5042    1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880    0.4221   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    1.0932   -0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1504    1.4807    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9926   -0.3035    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8842    0.7619   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4117    3.9115   -1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    3.6497    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9734    5.7782    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4026    6.0932   -0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8247    5.7386   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    5.5050    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    4.9824    1.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5999    2.4635    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5094    3.3796   -0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0758    3.3234    1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032    0.4071   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7981   -0.6965   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9779   -0.8421   -2.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 14 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 32 38  2  0
 38 39  1  0
 10 40  2  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  2  3
 20  3  1  0
 21  6  1  0
 42  8  2  0
 38 12  1  0
 24 16  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  5 49  1  0
  5 50  1  0
  5 51  1  0
  7 52  1  0
 11 53  1  0
 15 54  1  0
 19 55  1  0
 23 56  1  0
 23 57  1  0
 23 58  1  0
 27 59  1  0
 27 60  1  0
 31 61  1  0
 31 62  1  0
 31 63  1  0
 33 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 39 68  1  0
 39 69  1  0
 39 70  1  0
 41 71  1  0
 41 72  1  0
 41 73  1  0
 43 74  1  0
 44 75  1  0
 44 76  1  0
M  CHG  4   9  -1  21  -1  37  -1  45   2
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Magnesium 13(1)-oxoprotoporphyrinate 13-monomethyl ester	ChEBI
MG-13(1)-Oxoprotoporphyrin 13-monomethyl ester	ChEBI
Magnesium 13(1)-oxoprotoporphyrinic acid 13-monomethyl ester	Generator

Chemical Formula

C₃₅H₃₁MgN₄O₅

Average Molecular Weight

611.962

Monoisotopic Molecular Weight

611.21503539

IUPAC Name

magnesium(2+) ion 5-(2-carboxylatoethyl)-14,19-diethenyl-9-(3-methoxy-3-oxopropanoyl)-4,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8(23),9,11,13,15,17,19-undecaene-21,22-diide

Traditional Name

CAS Registry Number

Not Available

SMILES

[Mg++].COC(=O)CC(=O)C1=C(C)\C2=C\C3=C(C=C)C(C)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C1=N2)/C(CCC([O-])=O)=C4C)C(C)=C3C=C

InChI Identifier

InChI=1S/C35H34N4O5.Mg/c1-8-21-17(3)24-12-25-19(5)23(10-11-33(41)42)30(38-25)15-31-35(32(40)16-34(43)44-7)20(6)27(39-31)14-29-22(9-2)18(4)26(37-29)13-28(21)36-24;/h8-9,12-15H,1-2,10-11,16H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-3/b24-12-,25-12-,26-13-,27-14-,28-13-,29-14-,30-15-,31-15-;

InChI Key

IOQIILLGNAOXJE-JXBSUKTBSA-K

Chemical Taxonomy

Classification

Not classified

Ontology

Not Available

Exogenous (HMDB: HMDB0304020)

Food

Nut

Peanut (FooDB: FOOD00016)
Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Herbs and Spices (FooDB: FOOD00866)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	4.54	ALOGPS
logP	6.76	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.95	ChemAxon
pKa (Strongest Basic)	4.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	135.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	181.48 m³·mol⁻¹	ChemAxon
Polarizability	66.26 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]+	250.259	32859911
AllCCS	[M+H-H2O]+	248.738	32859911
AllCCS	[M+Na]+	252.034	32859911
AllCCS	[M+NH4]+	251.642	32859911
AllCCS	[M-H]-	243.578	32859911
AllCCS	[M+Na-2H]-	246.416	32859911
AllCCS	[M+HCOO]-	249.671	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C)C(CCC(=O)[O-])=C4C)[N-]3	5321.9	Semi standard non polar	33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C)C(CCC(=O)[O-])=C4C)[N-]3	4532.4	Standard non polar	33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C)C(CCC(=O)[O-])=C4C)[N-]3	6522.2	Standard polar	33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C4C)[N-]3	5510.3	Semi standard non polar	33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C4C)[N-]3	4705.2	Standard non polar	33892256
131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=C(C=C)C(C)=C(C=C4N=C(C=C5N=C(C=C1[N-]2)C(C)=C5C(=CC(=O)OC)O[Si](C)(C)C(C)(C)C)C(CCC(=O)[O-])=C4C)[N-]3	6513.8	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester 10V, Negative-QTOF	splash10-03di-0000009000-a1a883bf174da7694005	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester 20V, Negative-QTOF	splash10-03di-0000009000-a1a883bf174da7694005	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester 40V, Negative-QTOF	splash10-03di-0000009000-a1a883bf174da7694005	2019-02-23	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

FDB030260

KNApSAcK ID

Not Available

Chemspider ID

34999900

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

60490

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 131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester (HMDB0304020)

MOL for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

3D MOL for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

3D SDF for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

3D-SDF for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

PDB for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

3D PDB for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

SMILES for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

INCHI for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

Structure for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

3D Structure for HMDB0304020 (131-oxo-magnesium-protoporphyrin IX 13-monomethyl ester)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra