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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-02-26 21:22:29 UTC

HMDB ID

HMDB0000683

Secondary Accession Numbers

HMDB00683

Metabolite Identification

Common Name

Harderoporphyrin

Description

Harderoporphyrin 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. Harderoporphyrin has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make harderoporphyrin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Harderoporphyrin.

Structure

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

Harderoporphyrin.mol
  Mrv1652305231919192D          

 45 49  0  0  0  0            999 V2000
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 42 31  1  0  0  0  0
 35 44  2  0  0  0  0
  2 45  1  0  0  0  0
M  END

HMDB0000683
     RDKit          3D
Harderoporphyrin
 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END

Harderoporphyrin.mol
  Mrv1652305231919192D          

 45 49  0  0  0  0            999 V2000
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   -2.2520   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -0.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -2.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -3.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -2.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -4.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -3.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0657    3.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760    3.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0937    4.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    2.9897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3177    0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7369   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5756   -0.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948    0.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9948   -0.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    1.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008    2.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -1.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770    1.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  5 11  2  0  0  0  0
  3 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  2  0  0  0  0
 10 17  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 16 24  1  0  0  0  0
 14 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 19 30  1  0  0  0  0
 18 35  1  0  0  0  0
  7 41  1  0  0  0  0
  6 36  1  0  0  0  0
 25 13  1  0  0  0  0
  1 42  1  0  0  0  0
 12 43  1  0  0  0  0
 42 31  1  0  0  0  0
 35 44  2  0  0  0  0
  2 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000683

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H36N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16,36,39H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
KECOXFKVIHSIBO-UJJXFSCMSA-N

> <FORMULA>
C35H36N4O6

> <MOLECULAR_WEIGHT>
608.6835

> <EXACT_MASS>
608.263484904

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
69.90952968238936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[15,19-bis(2-carboxyethyl)-9-ethenyl-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
5.801804282995526

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.041865583669789

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6247141246692554

> <JCHEM_PKA_STRONGEST_BASIC>
5.109589177230174

> <JCHEM_POLAR_SURFACE_AREA>
169.26

> <JCHEM_REFRACTIVITY>
170.03350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[15,19-bis(2-carboxyethyl)-9-ethenyl-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0000683
     RDKit          3D
Harderoporphyrin
 81 85  0  0  0  0  0  0  0  0999 V2000
    2.1069   -6.3234   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -5.4238    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -4.3887    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -4.5135    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -5.7821    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -3.2659    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -3.1074    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -1.9970    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.8727   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.1077   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    1.3386   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    1.7934   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.1657   -0.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.0097   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    1.8567   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.7273    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.3737    0.4083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.3807    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -2.6098    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.0562    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -2.4105    1.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -0.8733    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -1.6282    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    0.3887    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.2699    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.7169   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.5888   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042    3.0999   -2.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    2.8578   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    3.2246    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    4.4723    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    3.0863   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    4.1685    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    4.9073   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    5.9570   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    6.1042    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    6.7884   -1.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -0.4402   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    0.3760   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6662   -0.1221   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154   -0.4052    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863   -0.1435    1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3590   -0.9668    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -1.6886   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -2.6890    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -6.4839   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -7.0643   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -5.3836    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -5.8311   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -6.6421    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -5.7324    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -3.9064    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    2.0080   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.1368   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    2.7028   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -3.2822    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -1.3588    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -1.8608    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -1.0786    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -2.5925    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    0.7639    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    2.1912    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    2.2995   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    0.8799   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    2.9488    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    5.2278   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    4.1883    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    4.8531    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    3.6284    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    4.8533    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    5.3777   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    4.2595   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    7.7873   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654    0.7317   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.3507   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    0.7447   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856   -0.8984   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6978   -1.2282    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -3.7056   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -2.7313    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -2.6962   -0.7589 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  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  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 38 44  2  0
 44 45  1  0
 20  3  1  0
 21  6  1  0
 44  8  1  0
 32 12  2  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
 13 54  1  0
 15 55  1  0
 19 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  0
 39 74  1  0
 39 75  1  0
 40 76  1  0
 40 77  1  0
 43 78  1  0
 45 79  1  0
 45 80  1  0
 45 81  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Harderoporphyrin.mol                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.362   2.703   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.440   1.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.865   0.396   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.492   0.448   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.069   1.875   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.763   0.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.843   2.065   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.527   1.583   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.626   0.149   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.994  -0.318   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.747   2.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.098  -5.164   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.230  -4.287   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.708  -2.861   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.224  -2.959   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.135  -4.283   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.523  -1.692   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.037  -3.469   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.162  -4.565   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.684  -4.048   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.831  -2.562   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.204  -2.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.738  -0.820   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.515  -4.863   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.733  -4.723   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.107  -6.243   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.611  -6.679   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.717  -5.573   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.985  -8.199   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.595  -6.069   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.856   6.284   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.369   6.688   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.775   8.199   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.475   5.581   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.600  -3.558   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.326   1.003   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.109  -0.352   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.674  -0.352   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.457   1.003   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.457  -1.708   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       2.264   3.572   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.362   4.267   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.098  -6.729   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.457  -2.250   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.930   2.213   0.000  0.00  0.00           C+0
CONECT    1    2    5   42                                                  
CONECT    2    1    3   45                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   36                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   43                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17   10   14                                                       
CONECT   18   19   22   35                                                  
CONECT   19   18   20   30                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23    3   22                                                       
CONECT   24   16   20                                                       
CONECT   25   26   13                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   19                                                            
CONECT   31   32   42                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   18   44                                                       
CONECT   36   37    6                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41    7                                                            
CONECT   42    1   31                                                       
CONECT   43   12                                                            
CONECT   44   35                                                            
CONECT   45    2                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0000683
HETATM    1  C1  UNL     1       2.107  -6.323  -0.676  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.333  -5.424   0.219  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.321  -4.389   0.516  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.031  -4.514   0.400  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.753  -5.782   0.001  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.599  -3.266   0.761  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.995  -3.107   0.696  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.677  -1.997   0.210  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.008  -0.873  -0.071  1.00  0.00           N  
HETATM   10  C9  UNL     1      -2.769   0.108  -0.522  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.245   1.339  -0.859  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.927   1.793  -0.625  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.248   1.166  -0.777  1.00  0.00           N  
HETATM   14  C12 UNL     1       1.207   2.010  -0.375  1.00  0.00           C  
HETATM   15  C13 UNL     1       2.602   1.857  -0.302  1.00  0.00           C  
HETATM   16  C14 UNL     1       3.307   0.727   0.090  1.00  0.00           C  
HETATM   17  N3  UNL     1       2.570  -0.374   0.408  1.00  0.00           N  
HETATM   18  C15 UNL     1       3.386  -1.381   0.771  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.861  -2.610   1.133  1.00  0.00           C  
HETATM   20  C17 UNL     1       1.541  -3.056   0.951  1.00  0.00           C  
HETATM   21  N4  UNL     1       0.374  -2.410   1.091  1.00  0.00           N  
HETATM   22  C18 UNL     1       4.732  -0.873   0.674  1.00  0.00           C  
HETATM   23  C19 UNL     1       6.006  -1.628   0.979  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.711   0.389   0.266  1.00  0.00           C  
HETATM   25  C21 UNL     1       5.879   1.270   0.047  1.00  0.00           C  
HETATM   26  C22 UNL     1       6.083   1.717  -1.358  1.00  0.00           C  
HETATM   27  C23 UNL     1       7.310   2.589  -1.356  1.00  0.00           C  
HETATM   28  O1  UNL     1       7.704   3.100  -2.429  1.00  0.00           O  
HETATM   29  O2  UNL     1       8.036   2.858  -0.206  1.00  0.00           O  
HETATM   30  C24 UNL     1       0.627   3.225   0.047  1.00  0.00           C  
HETATM   31  C25 UNL     1       1.304   4.472   0.569  1.00  0.00           C  
HETATM   32  C26 UNL     1      -0.731   3.086  -0.113  1.00  0.00           C  
HETATM   33  C27 UNL     1      -1.742   4.168   0.181  1.00  0.00           C  
HETATM   34  C28 UNL     1      -2.151   4.907  -1.061  1.00  0.00           C  
HETATM   35  C29 UNL     1      -3.144   5.957  -0.726  1.00  0.00           C  
HETATM   36  O3  UNL     1      -3.509   6.104   0.465  1.00  0.00           O  
HETATM   37  O4  UNL     1      -3.688   6.788  -1.687  1.00  0.00           O  
HETATM   38  C30 UNL     1      -4.152  -0.440  -0.546  1.00  0.00           C  
HETATM   39  C31 UNL     1      -5.297   0.376  -0.971  1.00  0.00           C  
HETATM   40  C32 UNL     1      -6.666  -0.122  -0.822  1.00  0.00           C  
HETATM   41  C33 UNL     1      -7.115  -0.405   0.560  1.00  0.00           C  
HETATM   42  O5  UNL     1      -6.386  -0.144   1.526  1.00  0.00           O  
HETATM   43  O6  UNL     1      -8.359  -0.967   0.780  1.00  0.00           O  
HETATM   44  C34 UNL     1      -4.090  -1.689  -0.112  1.00  0.00           C  
HETATM   45  C35 UNL     1      -5.195  -2.689   0.041  1.00  0.00           C  
HETATM   46  H1  UNL     1       1.261  -6.484  -1.301  1.00  0.00           H  
HETATM   47  H2  UNL     1       2.920  -7.064  -0.836  1.00  0.00           H  
HETATM   48  H3  UNL     1       3.257  -5.384   0.792  1.00  0.00           H  
HETATM   49  H4  UNL     1      -0.964  -5.831  -1.063  1.00  0.00           H  
HETATM   50  H5  UNL     1      -0.233  -6.642   0.453  1.00  0.00           H  
HETATM   51  H6  UNL     1      -1.730  -5.732   0.569  1.00  0.00           H  
HETATM   52  H7  UNL     1      -2.687  -3.906   1.027  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.970   2.008  -1.343  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.405   0.137  -1.192  1.00  0.00           H  
HETATM   55  H10 UNL     1       3.281   2.703  -0.551  1.00  0.00           H  
HETATM   56  H11 UNL     1       3.610  -3.282   1.598  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.235  -1.359   1.450  1.00  0.00           H  
HETATM   58  H13 UNL     1       6.541  -1.861   0.024  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.632  -1.079   1.694  1.00  0.00           H  
HETATM   60  H15 UNL     1       5.730  -2.593   1.430  1.00  0.00           H  
HETATM   61  H16 UNL     1       6.773   0.764   0.474  1.00  0.00           H  
HETATM   62  H17 UNL     1       5.725   2.191   0.680  1.00  0.00           H  
HETATM   63  H18 UNL     1       5.250   2.300  -1.757  1.00  0.00           H  
HETATM   64  H19 UNL     1       6.264   0.880  -2.065  1.00  0.00           H  
HETATM   65  H20 UNL     1       7.629   2.949   0.711  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.387   5.228  -0.226  1.00  0.00           H  
HETATM   67  H22 UNL     1       2.291   4.188   0.928  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.676   4.853   1.425  1.00  0.00           H  
HETATM   69  H24 UNL     1      -2.619   3.628   0.608  1.00  0.00           H  
HETATM   70  H25 UNL     1      -1.282   4.853   0.917  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.285   5.378  -1.576  1.00  0.00           H  
HETATM   72  H27 UNL     1      -2.624   4.260  -1.813  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.846   7.787  -1.506  1.00  0.00           H  
HETATM   74  H29 UNL     1      -5.165   0.732  -2.038  1.00  0.00           H  
HETATM   75  H30 UNL     1      -5.237   1.351  -0.384  1.00  0.00           H  
HETATM   76  H31 UNL     1      -7.385   0.745  -1.133  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.986  -0.898  -1.565  1.00  0.00           H  
HETATM   78  H33 UNL     1      -8.698  -1.228   1.693  1.00  0.00           H  
HETATM   79  H34 UNL     1      -4.671  -3.706  -0.052  1.00  0.00           H  
HETATM   80  H35 UNL     1      -5.589  -2.731   1.078  1.00  0.00           H  
HETATM   81  H36 UNL     1      -5.914  -2.696  -0.759  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    9   44
CONECT    9   10
CONECT   10   11   11   38
CONECT   11   12   53
CONECT   12   13   32   32
CONECT   13   14   54
CONECT   14   15   30   30
CONECT   15   16   16   55
CONECT   16   17   24
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   20   56
CONECT   20   21
CONECT   21   57
CONECT   22   23   24   24
CONECT   23   58   59   60
CONECT   24   25
CONECT   25   26   61   62
CONECT   26   27   63   64
CONECT   27   28   28   29
CONECT   29   65
CONECT   30   31   32
CONECT   31   66   67   68
CONECT   32   33
CONECT   33   34   69   70
CONECT   34   35   71   72
CONECT   35   36   36   37
CONECT   37   73
CONECT   38   39   44   44
CONECT   39   40   74   75
CONECT   40   41   76   77
CONECT   41   42   42   43
CONECT   43   78
CONECT   44   45
CONECT   45   79   80   81
END

HMDB0000683
     RDKit          3D
Harderoporphyrin
 81 85  0  0  0  0  0  0  0  0999 V2000
    2.1069   -6.3234   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326   -5.4238    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -4.3887    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0309   -4.5135    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7534   -5.7821    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -3.2659    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -3.1074    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -1.9970    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0078   -0.8727   -0.0706 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7693    0.1077   -0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2453    1.3386   -0.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    1.7934   -0.6247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.1657   -0.7772 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    2.0097   -0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019    1.8567   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3069    0.7273    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5696   -0.3737    0.4083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -1.3807    0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -2.6098    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -3.0562    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3743   -2.4105    1.0915 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318   -0.8733    0.6736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -1.6282    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7105    0.3887    0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    1.2699    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    1.7169   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101    2.5888   -1.3556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042    3.0999   -2.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0364    2.8578   -0.2059 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    3.2246    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    4.4723    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7306    3.0863   -0.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    4.1685    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1510    4.9073   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    5.9570   -0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    6.1042    0.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6881    6.7884   -1.6873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1519   -0.4402   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    0.3760   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6662   -0.1221   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154   -0.4052    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3863   -0.1435    1.5261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3590   -0.9668    0.7799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0903   -1.6886   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1952   -2.6890    0.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -6.4839   -1.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -7.0643   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572   -5.3836    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641   -5.8311   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -6.6421    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301   -5.7324    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6868   -3.9064    1.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    2.0080   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    0.1368   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2814    2.7028   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -3.2822    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -1.3588    1.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410   -1.8608    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316   -1.0786    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305   -2.5925    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7732    0.7639    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    2.1912    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2504    2.2995   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    0.8799   -2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286    2.9488    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    5.2278   -0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913    4.1883    0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6765    4.8531    1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    3.6284    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2817    4.8533    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    5.3777   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    4.2595   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465    7.7873   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1654    0.7317   -2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2369    1.3507   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3847    0.7447   -1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856   -0.8984   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6978   -1.2282    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -3.7056   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5893   -2.7313    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9143   -2.6962   -0.7589 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  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  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  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 14 30  2  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 10 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 38 44  2  0
 44 45  1  0
 20  3  1  0
 21  6  1  0
 44  8  1  0
 32 12  2  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
 13 54  1  0
 15 55  1  0
 19 56  1  0
 21 57  1  0
 23 58  1  0
 23 59  1  0
 23 60  1  0
 25 61  1  0
 25 62  1  0
 26 63  1  0
 26 64  1  0
 29 65  1  0
 31 66  1  0
 31 67  1  0
 31 68  1  0
 33 69  1  0
 33 70  1  0
 34 71  1  0
 34 72  1  0
 37 73  1  0
 39 74  1  0
 39 75  1  0
 40 76  1  0
 40 77  1  0
 43 78  1  0
 45 79  1  0
 45 80  1  0
 45 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,8,13,17-Tetramethyl-12-vinyl-2,7,18-porphinetripropionate	HMDB
3,8,13,17-Tetramethyl-12-vinyl-2,7,18-porphinetripropionic acid	HMDB
4,6,7-Tris(2-carboxyethyl)-1,3,5,8-tetramethyl-2-vinylporphyrin	HMDB
3-[15,20-Bis(2-carboxyethyl)-10-ethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate	HMDB

Chemical Formula

C₃₅H₃₆N₄O₆

Average Molecular Weight

608.6835

Monoisotopic Molecular Weight

608.263484904

IUPAC Name

3-[15,19-bis(2-carboxyethyl)-9-ethenyl-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid

Traditional Name

CAS Registry Number

30783-27-8

SMILES

CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O

InChI Identifier

InChI=1S/C35H36N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,13-16,36,39H,1,7-12H2,2-5H3,(H,40,41)(H,42,43)(H,44,45)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

InChI Key

KECOXFKVIHSIBO-UJJXFSCMSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Porphyrins

Direct Parent

Porphyrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Organelle

Mitochondrion (HMDB: HMDB0000683)

Organ

Liver (HMDB: HMDB0000683)

Source

Endogenous

Endogenous (HMDB: HMDB0000683)

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

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

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

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

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

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	3.56	ALOGPS
logP	5.8	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	3.62	ChemAxon
pKa (Strongest Basic)	5.11	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.26 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	170.03 m³·mol⁻¹	ChemAxon
Polarizability	69.91 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]+	244.655	32859911
AllCCS	[M-H]-	238.173	32859911
DeepCCS	[M+H]+	256.168	30932474
DeepCCS	[M-H]-	254.343	30932474
DeepCCS	[M-2H]-	287.585	30932474
DeepCCS	[M+Na]+	261.774	30932474
AllCCS	[M+H]+	244.7	32859911
AllCCS	[M+H-H2O]+	243.3	32859911
AllCCS	[M+NH4]+	245.9	32859911
AllCCS	[M+Na]+	246.2	32859911
AllCCS	[M-H]-	238.2	32859911
AllCCS	[M+Na-2H]-	240.2	32859911
AllCCS	[M+HCOO]-	242.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	7.72 minutes	32390414
Predicted by Siyang on May 30, 2022	19.5708 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.55 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2846.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	287.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	247.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	201.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	515.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	901.0 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	807.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	99.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1796.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	708.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2190.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	604.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	517.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	232.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	314.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Harderoporphyrin	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O	6447.7	Standard polar	33892256
Harderoporphyrin	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O	4016.2	Standard non polar	33892256
Harderoporphyrin	CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(O)=O)=C5C)C(C=C)=C4C)C(C)=C3CCC(O)=O)=C1CCC(O)=O	6245.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Harderoporphyrin,1TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O)=C3C	5660.8	Semi standard non polar	33892256
Harderoporphyrin,1TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5661.2	Semi standard non polar	33892256
Harderoporphyrin,1TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	5658.8	Semi standard non polar	33892256
Harderoporphyrin,1TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5674.7	Semi standard non polar	33892256
Harderoporphyrin,1TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	5711.8	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O)=C3C	5565.7	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #10	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5668.5	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5564.4	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5586.5	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O)=C3C	5616.1	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5565.9	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #6	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	5586.8	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #7	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5616.4	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #8	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5586.2	Semi standard non polar	33892256
Harderoporphyrin,2TMS,isomer #9	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	5619.3	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5492.1	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #10	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5574.3	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5502.4	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O)=C3C	5536.5	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	5499.4	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5530.0	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #6	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5578.0	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #7	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	5502.7	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #8	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5537.1	Semi standard non polar	33892256
Harderoporphyrin,3TMS,isomer #9	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	5578.4	Semi standard non polar	33892256
Harderoporphyrin,4TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	5420.0	Semi standard non polar	33892256
Harderoporphyrin,4TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	4727.8	Standard non polar	33892256
Harderoporphyrin,4TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	6527.9	Standard polar	33892256
Harderoporphyrin,4TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5446.8	Semi standard non polar	33892256
Harderoporphyrin,4TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	4741.5	Standard non polar	33892256
Harderoporphyrin,4TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	6426.1	Standard polar	33892256
Harderoporphyrin,4TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5486.0	Semi standard non polar	33892256
Harderoporphyrin,4TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	4737.9	Standard non polar	33892256
Harderoporphyrin,4TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	6379.5	Standard polar	33892256
Harderoporphyrin,4TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	5487.8	Semi standard non polar	33892256
Harderoporphyrin,4TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	4735.3	Standard non polar	33892256
Harderoporphyrin,4TMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	6392.8	Standard polar	33892256
Harderoporphyrin,4TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	5486.5	Semi standard non polar	33892256
Harderoporphyrin,4TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	4737.9	Standard non polar	33892256
Harderoporphyrin,4TMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O[Si](C)(C)C)=C3C	6379.5	Standard polar	33892256
Harderoporphyrin,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O)=C3C	5904.3	Semi standard non polar	33892256
Harderoporphyrin,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C3C	5904.9	Semi standard non polar	33892256
Harderoporphyrin,1TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	5904.2	Semi standard non polar	33892256
Harderoporphyrin,1TBDMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C3C	5873.4	Semi standard non polar	33892256
Harderoporphyrin,1TBDMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	5892.5	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O)=C3C	5981.9	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #10	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C3C	6039.8	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C3C	5976.1	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C3C	5989.7	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #4	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]4)C(CCC(=O)O)=C3C	6010.2	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #5	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C3C	5981.9	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #6	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C3C	5989.9	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #7	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C3C	6010.3	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #8	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C(C)(C)C)C(CCC(=O)O)=C3C	5990.7	Semi standard non polar	33892256
Harderoporphyrin,2TBDMS,isomer #9	C=CC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C5N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	6015.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ow-1000090000-da2abfa589ac7d4d82fb	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2000009000-52b6cd44a4fe266eb32c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_7) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_8) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Harderoporphyrin GC-MS (TMS_3_9) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 10V, Positive-QTOF	splash10-006x-0000090000-9c7720a4bbeba10f1936	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 20V, Positive-QTOF	splash10-0005-0000090000-134ff51c105b75e97c0b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 40V, Positive-QTOF	splash10-0udr-0000390000-7edd3958d9917b75ef18	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 10V, Negative-QTOF	splash10-0a4r-0000096000-21a7f4c171c107cb98c0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 20V, Negative-QTOF	splash10-052s-0000091000-1aeeb5af8c78d9a2d524	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 40V, Negative-QTOF	splash10-0a4m-8000090000-09b1cd90a3350a803f56	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 10V, Negative-QTOF	splash10-0a4r-0000098000-a5680cf6ba683db48e87	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 20V, Negative-QTOF	splash10-07vj-0000091000-e71af1e8b69dbb99e751	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 40V, Negative-QTOF	splash10-014i-0000190000-093d3b52de0e656a27ca	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 10V, Positive-QTOF	splash10-052f-0000094000-75fc9b30f1a2c2f8485e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 20V, Positive-QTOF	splash10-06xw-0000091000-7451b50bdaf6dbbad910	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Harderoporphyrin 40V, Positive-QTOF	splash10-00kb-0000190000-ac0643fb64186738304d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)
Mitochondria

Biospecimen Locations

Not Available

Tissue Locations

Liver

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

FDB022180

KNApSAcK ID

Not Available

Chemspider ID

2339065

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

5652

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

169840

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

Shoemaker JD, Elliott WH: Automated screening of urine samples for carbohydrates, organic and amino acids after treatment with urease. J Chromatogr. 1991 Jan 2;562(1-2):125-38. [PubMed:2026685 ]
Nordmann Y, Grandchamp B, de Verneuil H, Phung L, Cartigny B, Fontaine G: Harderoporphyria: a variant hereditary coproporphyria. J Clin Invest. 1983 Sep;72(3):1139-49. [PubMed:6886003 ]

Showing metabocard for Harderoporphyrin (HMDB0000683)

MOL for HMDB0000683 (Harderoporphyrin)

3D MOL for HMDB0000683 (Harderoporphyrin)

3D SDF for HMDB0000683 (Harderoporphyrin)

3D-SDF for HMDB0000683 (Harderoporphyrin)

PDB for HMDB0000683 (Harderoporphyrin)

3D PDB for HMDB0000683 (Harderoporphyrin)

SMILES for HMDB0000683 (Harderoporphyrin)

INCHI for HMDB0000683 (Harderoporphyrin)

Structure for HMDB0000683 (Harderoporphyrin)

3D Structure for HMDB0000683 (Harderoporphyrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra