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Showing metabocard for Coproporphyrin IV (HMDB0000644)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2020-02-26 21:22:26 UTC
HMDB IDHMDB0000644
Secondary Accession Numbers
  • HMDB00644
Metabolite Identification
Common NameCoproporphyrin IV
DescriptionCoproporphyrin IV is a porphyrin metabolite arising from heme synthesis. Porphyrins are pigments found in both animal and plant life. This is a rare coproporphyrin isomer and it constitues only 2% of all coproporphyrins. This isomer appears to arise spontaneously as opposed to enzymatically. Coproporphyrin IV is a tetrapyrrole dead-end product from the spontaneous oxidation of the methylene bridges of coproporphynogen, arising from heme synthesis and secreted in feces and urine. Increased levels of coproporphyrins can indicate congenital erythropoietic porphyria or sideroblastic anaemia. Porphyria is a pathological state characterised by abnormalities of porphyrin metabolism and results in the excretion of large quantities of porphyrins in the urine and in extreme sensitivity to light. A large number of factors are capable of increasing porphyrin excretion, owing to different and multiple causes and etiologies: 1) the main site of the chronic hepatic porphyria disease process concentrates on the liver, 2) a functional and morphologic liver injury is almost regularly associated with this chronic porphyria, 3) the toxic form due to occupational and environmental exposure takes mainly a subclinical course. Hepatic factors includes disturbance in coproporphyrinogen metabolism, which results from inhibition of coproporphyrinogen oxidase as well as from the rapid loss from, and diminished utilization of coproporphyrinogen in the hepatocytes, which may also explain why coproporphyrin, its autoxidation product, predominates physiologically in the urine; decreased biliary excretion of coproporphyrin leading to a compensatory urinary excretion, so that the coproporphyrin ring isomer ratio (1:III) becomes a sensitive index for impaired liver function and intrahepatic cholestasis; and disturbed activity of hepatic uroporphyrinogen decarboxylase. In itself, secondary coproporphyrinuria is not associated with porphyria symptoms of a hepatologic-gastroenterologic, neurologic, or dermatologic order, even though coproporphyrinuria can occur with such symptoms. (PMID: 3327428 ).
Structure
Data?1582752146
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000644 (Coproporphyrin IV)

Coproporphyrin IV.mol
  Mrv1652305231919032D          

 48 52  0  0  0  0            999 V2000
   -1.4243    1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D MOL for HMDB0000644 (Coproporphyrin IV)

HMDB0000644
     RDKit          3D
Coproporphyrin IV
 86 90  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for HMDB0000644 (Coproporphyrin IV)

Coproporphyrin IV.mol
  Mrv1652305231919032D          

 48 52  0  0  0  0            999 V2000
   -1.4243    1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0254    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7646    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7673    1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6086    0.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    1.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6810   -2.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3232   -2.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3024   -1.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3058   -0.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6790   -2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -2.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -3.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375   -3.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6710   -2.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -4.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486   -2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    4.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8638    4.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1654   -2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410   -3.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8997   -4.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577   -3.8591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5956    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0111   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8422   -0.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577    0.7086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2577   -0.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5809    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164    1.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344   -1.3759    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
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 19 30  1  0  0  0  0
  7 44  1  0  0  0  0
  6 39  1  0  0  0  0
 25 13  1  0  0  0  0
  1 45  1  0  0  0  0
 12 46  1  0  0  0  0
 45 31  1  0  0  0  0
  2 47  1  0  0  0  0
 30 35  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000644

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C

> <INCHI_IDENTIFIER>
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)23(7-11-35(45)46)31(39-27)16-32-24(8-12-36(47)48)20(4)28(40-32)15-30-22(6-10-34(43)44)18(2)26(38-30)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
WEUFSMQSXVJGBC-UJJXFSCMSA-N

> <FORMULA>
C36H38N4O8

> <MOLECULAR_WEIGHT>
654.7089

> <EXACT_MASS>
654.268964212

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.94796124863649

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-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>
2.53

> <JCHEM_LOGP>
4.950768692181322

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.9151478965704825

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.522190094021224

> <JCHEM_PKA_STRONGEST_BASIC>
5.160904003474785

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
176.2558000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-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

$$$$
Download

3D-SDF for HMDB0000644 (Coproporphyrin IV)

HMDB0000644
     RDKit          3D
Coproporphyrin IV
 86 90  0  0  0  0  0  0  0  0999 V2000
   -3.2189    5.4392    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487    4.4987    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    4.8924    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    6.2714   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    6.4549   -1.5971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9758    6.1518   -2.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    4.9314   -2.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7205    7.1592   -3.1615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0255    3.6781    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    3.3684   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919    2.0966   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    0.9138   -0.6480 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4011    0.0056   -0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -1.3829   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -2.2942   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2280   -1.8637    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -2.8716    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286   -2.5871    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469   -1.3222    0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -0.1086    1.0910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444    0.7784    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    2.1780    1.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    3.0710    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8222    2.6335    0.4303 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    0.1200    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5768    0.7047    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8974   -1.2093    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8822   -2.2891    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -2.9012    1.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3596   -3.9847    1.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6991   -4.3148   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9192   -4.6557    2.1551 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -4.0840   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5087   -5.4732   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -3.7267   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021   -4.6678   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -4.8048   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -5.7729   -0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -6.0708   -0.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -6.3770   -2.0516 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083    0.6184    0.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8222    0.0166    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.1788   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0272   -0.7773    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244   -0.0675    0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920   -2.1198   -0.1471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    1.9452    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906    2.9974    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    6.3041    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    5.6485   -0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841    4.9304    1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1581    7.0009    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5054    6.4805    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3064    7.5627   -1.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    5.9426   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2094    7.8157   -2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    4.2833   -0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4641    0.7227   -1.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -1.8491   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -3.4945    1.1370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0196    0.1156    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    2.6763    1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6954    0.5999   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3758    0.0851    0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470    1.7543    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2634   -3.0703   -0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6667   -1.9045   -0.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918   -3.3082    1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8898   -2.1225    1.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8476   -4.4512    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -5.4537   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -6.1321    0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -5.8887   -1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150   -4.3513   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8128   -5.6525   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -5.1298    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -3.8588   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -6.8880   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666    0.7070    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5696   -0.9687    1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -0.8100   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    0.8206   -0.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4499   -2.7240    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004    3.8577    1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4673    2.5033    1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9336    3.2274    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  3  9  1  0
  9 10  2  0
 10 11  1  0
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 17 33  1  0
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 27 19  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  8 56  1  0
 10 57  1  0
 12 58  1  0
 14 59  1  0
 18 60  1  0
 20 61  1  0
 22 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 28 66  1  0
 28 67  1  0
 29 68  1  0
 29 69  1  0
 32 70  1  0
 34 71  1  0
 34 72  1  0
 34 73  1  0
 36 74  1  0
 36 75  1  0
 37 76  1  0
 37 77  1  0
 40 78  1  0
 42 79  1  0
 42 80  1  0
 43 81  1  0
 43 82  1  0
 46 83  1  0
 48 84  1  0
 48 85  1  0
 48 86  1  0
M  END
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PDB for HMDB0000644 (Coproporphyrin IV)

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Coproporphyrin IV.mol                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -2.659   3.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.781   2.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.294   1.186   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.929   1.159   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.432   2.548   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.294   1.323   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.449   2.513   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.119   2.111   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.136   0.686   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.463   0.147   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.094   3.002   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.271  -4.597   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.470  -3.793   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.034  -2.353   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.564  -2.369   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.130  -3.655   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.907  -1.242   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.673  -2.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.870  -3.704   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.378  -3.277   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.437  -1.800   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.773  -1.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.227   0.034   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.267  -4.150   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.931  -4.315   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.209  -5.841   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.670  -6.363   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.853  -5.359   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       5.948  -7.889   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.384  -5.168   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.002   5.768   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.002   7.319   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.659   8.095   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.346   8.095   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -5.909  -5.454   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.423  -6.917   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.413  -8.095   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -7.948  -7.204   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.845   1.323   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.621  -0.021   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.172  -0.021   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.948   1.323   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.948  -1.364   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.951   3.981   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.659   4.992   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.194  -6.146   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.257   3.111   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.224  -2.568   0.000  0.00  0.00           C+0
CONECT    1    2    5   45                                                  
CONECT    2    1    3   47                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   39                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   46                                                  
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   48                                                  
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   35                                                       
CONECT   31   32   45                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   36   30                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   40    6                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44    7                                                            
CONECT   45    1   31                                                       
CONECT   46   12                                                            
CONECT   47    2                                                            
CONECT   48   18                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END
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3D PDB for HMDB0000644 (Coproporphyrin IV)

COMPND    HMDB0000644
HETATM    1  C1  UNL     1      -3.219   5.439   0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.049   4.499   0.487  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.827   4.892   0.125  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.367   6.271  -0.175  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.101   6.455  -1.597  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.976   6.152  -2.574  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.170   4.931  -2.835  1.00  0.00           O  
HETATM    8  O2  UNL     1      -1.721   7.159  -3.161  1.00  0.00           O  
HETATM    9  C7  UNL     1      -0.026   3.678   0.088  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.298   3.368  -0.201  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.892   2.097  -0.210  1.00  0.00           C  
HETATM   12  N1  UNL     1       1.444   0.914  -0.648  1.00  0.00           N  
HETATM   13  C10 UNL     1       2.401   0.006  -0.397  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.427  -1.383  -0.626  1.00  0.00           C  
HETATM   15  C12 UNL     1       1.412  -2.294  -0.378  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.228  -1.864   0.108  1.00  0.00           N  
HETATM   17  C13 UNL     1      -0.646  -2.872   0.277  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.929  -2.587   0.773  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.547  -1.322   0.796  1.00  0.00           C  
HETATM   20  N3  UNL     1      -2.052  -0.109   1.091  1.00  0.00           N  
HETATM   21  C16 UNL     1      -3.044   0.778   0.909  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.059   2.178   1.046  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.073   3.071   0.686  1.00  0.00           C  
HETATM   24  N4  UNL     1      -0.822   2.633   0.430  1.00  0.00           N  
HETATM   25  C19 UNL     1      -4.216   0.120   0.491  1.00  0.00           C  
HETATM   26  C20 UNL     1      -5.577   0.705   0.180  1.00  0.00           C  
HETATM   27  C21 UNL     1      -3.897  -1.209   0.421  1.00  0.00           C  
HETATM   28  C22 UNL     1      -4.882  -2.289   0.041  1.00  0.00           C  
HETATM   29  C23 UNL     1      -5.381  -2.901   1.322  1.00  0.00           C  
HETATM   30  C24 UNL     1      -6.360  -3.985   1.081  1.00  0.00           C  
HETATM   31  O3  UNL     1      -6.699  -4.315  -0.080  1.00  0.00           O  
HETATM   32  O4  UNL     1      -6.919  -4.656   2.155  1.00  0.00           O  
HETATM   33  C25 UNL     1       0.043  -4.084  -0.145  1.00  0.00           C  
HETATM   34  C26 UNL     1      -0.509  -5.473  -0.153  1.00  0.00           C  
HETATM   35  C27 UNL     1       1.280  -3.727  -0.536  1.00  0.00           C  
HETATM   36  C28 UNL     1       2.302  -4.668  -1.053  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.518  -4.805  -0.202  1.00  0.00           C  
HETATM   38  C30 UNL     1       4.436  -5.773  -0.857  1.00  0.00           C  
HETATM   39  O5  UNL     1       5.546  -6.071  -0.351  1.00  0.00           O  
HETATM   40  O6  UNL     1       4.086  -6.377  -2.052  1.00  0.00           O  
HETATM   41  C31 UNL     1       3.508   0.618   0.219  1.00  0.00           C  
HETATM   42  C32 UNL     1       4.822   0.017   0.654  1.00  0.00           C  
HETATM   43  C33 UNL     1       5.766  -0.179  -0.483  1.00  0.00           C  
HETATM   44  C34 UNL     1       7.027  -0.777   0.079  1.00  0.00           C  
HETATM   45  O7  UNL     1       7.824  -0.067   0.741  1.00  0.00           O  
HETATM   46  O8  UNL     1       7.292  -2.120  -0.147  1.00  0.00           O  
HETATM   47  C35 UNL     1       3.185   1.945   0.338  1.00  0.00           C  
HETATM   48  C36 UNL     1       4.091   2.997   0.941  1.00  0.00           C  
HETATM   49  H1  UNL     1      -2.859   6.304   1.220  1.00  0.00           H  
HETATM   50  H2  UNL     1      -3.628   5.648  -0.332  1.00  0.00           H  
HETATM   51  H3  UNL     1      -3.984   4.930   1.295  1.00  0.00           H  
HETATM   52  H4  UNL     1      -1.158   7.001   0.094  1.00  0.00           H  
HETATM   53  H5  UNL     1       0.505   6.481   0.506  1.00  0.00           H  
HETATM   54  H6  UNL     1       0.306   7.563  -1.697  1.00  0.00           H  
HETATM   55  H7  UNL     1       1.024   5.943  -1.850  1.00  0.00           H  
HETATM   56  H8  UNL     1      -2.209   7.816  -2.555  1.00  0.00           H  
HETATM   57  H9  UNL     1       1.891   4.283  -0.415  1.00  0.00           H  
HETATM   58  H10 UNL     1       0.464   0.723  -1.155  1.00  0.00           H  
HETATM   59  H11 UNL     1       3.340  -1.849  -1.033  1.00  0.00           H  
HETATM   60  H12 UNL     1      -2.423  -3.495   1.137  1.00  0.00           H  
HETATM   61  H13 UNL     1      -1.020   0.116   1.450  1.00  0.00           H  
HETATM   62  H14 UNL     1      -3.953   2.676   1.476  1.00  0.00           H  
HETATM   63  H15 UNL     1      -5.695   0.600  -0.918  1.00  0.00           H  
HETATM   64  H16 UNL     1      -6.376   0.085   0.638  1.00  0.00           H  
HETATM   65  H17 UNL     1      -5.647   1.754   0.466  1.00  0.00           H  
HETATM   66  H18 UNL     1      -4.263  -3.070  -0.475  1.00  0.00           H  
HETATM   67  H19 UNL     1      -5.667  -1.905  -0.600  1.00  0.00           H  
HETATM   68  H20 UNL     1      -4.592  -3.308   1.971  1.00  0.00           H  
HETATM   69  H21 UNL     1      -5.890  -2.123   1.970  1.00  0.00           H  
HETATM   70  H22 UNL     1      -7.848  -4.451   2.524  1.00  0.00           H  
HETATM   71  H23 UNL     1      -1.604  -5.454  -0.059  1.00  0.00           H  
HETATM   72  H24 UNL     1      -0.007  -6.132   0.573  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.290  -5.889  -1.173  1.00  0.00           H  
HETATM   74  H26 UNL     1       2.615  -4.351  -2.072  1.00  0.00           H  
HETATM   75  H27 UNL     1       1.813  -5.653  -1.195  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.281  -5.130   0.841  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.080  -3.859  -0.099  1.00  0.00           H  
HETATM   78  H30 UNL     1       3.200  -6.888  -2.102  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.267   0.707   1.372  1.00  0.00           H  
HETATM   80  H32 UNL     1       4.570  -0.969   1.099  1.00  0.00           H  
HETATM   81  H33 UNL     1       5.430  -0.810  -1.304  1.00  0.00           H  
HETATM   82  H34 UNL     1       6.011   0.821  -0.954  1.00  0.00           H  
HETATM   83  H35 UNL     1       7.450  -2.724   0.658  1.00  0.00           H  
HETATM   84  H36 UNL     1       3.500   3.858   1.252  1.00  0.00           H  
HETATM   85  H37 UNL     1       4.467   2.503   1.882  1.00  0.00           H  
HETATM   86  H38 UNL     1       4.934   3.227   0.290  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3    3   23
CONECT    3    4    9
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7    7    8
CONECT    8   56
CONECT    9   10   10   24
CONECT   10   11   57
CONECT   11   12   47   47
CONECT   12   13   58
CONECT   13   14   41   41
CONECT   14   15   15   59
CONECT   15   16   35
CONECT   16   17   17
CONECT   17   18   33
CONECT   18   19   19   60
CONECT   19   20   27
CONECT   20   21   61
CONECT   21   22   22   25
CONECT   22   23   62
CONECT   23   24   24
CONECT   25   26   27   27
CONECT   26   63   64   65
CONECT   27   28
CONECT   28   29   66   67
CONECT   29   30   68   69
CONECT   30   31   31   32
CONECT   32   70
CONECT   33   34   35   35
CONECT   34   71   72   73
CONECT   35   36
CONECT   36   37   74   75
CONECT   37   38   76   77
CONECT   38   39   39   40
CONECT   40   78
CONECT   41   42   47
CONECT   42   43   79   80
CONECT   43   44   81   82
CONECT   44   45   45   46
CONECT   46   83
CONECT   47   48
CONECT   48   84   85   86
END
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SMILES for HMDB0000644 (Coproporphyrin IV)

CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C
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INCHI for HMDB0000644 (Coproporphyrin IV)

InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)23(7-11-35(45)46)31(39-27)16-32-24(8-12-36(47)48)20(4)28(40-32)15-30-22(6-10-34(43)44)18(2)26(38-30)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,8,12,17-Tetramethyl-2,7,13,18-porphinetetrapropionateHMDB
3,8,12,17-Tetramethyl-2,7,13,18-porphinetetrapropionic acidHMDB
3-[10,15,19-Tris(2-carboxyethyl)-5,9,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoateGenerator, HMDB
Chemical FormulaC36H38N4O8
Average Molecular Weight654.7089
Monoisotopic Molecular Weight654.268964212
IUPAC Name3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-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 Name3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-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
CAS Registry Number18372-11-7
SMILES
CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C
InChI Identifier
InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)23(7-11-35(45)46)31(39-27)16-32-24(8-12-36(47)48)20(4)28(40-32)15-30-22(6-10-34(43)44)18(2)26(38-30)13-25(17)37-29/h13-16,37,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
InChI KeyWEUFSMQSXVJGBC-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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrapyrroles and derivatives
Sub ClassPorphyrins
Direct ParentPorphyrins
Alternative ParentsNot Available
SubstituentsNot Available
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.03 g/LALOGPS
logP2.53ALOGPS
logP4.95ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)3.52ChemAxon
pKa (Strongest Basic)5.16ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area206.56 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity176.26 m³·mol⁻¹ChemAxon
Polarizability73.95 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+250.85932859911
AllCCS[M-H]-250.27632859911
DeepCCS[M+H]+266.70230932474
DeepCCS[M-H]-264.80730932474
DeepCCS[M-2H]-298.41830932474
DeepCCS[M+Na]+272.37830932474
AllCCS[M+H]+250.932859911
AllCCS[M+H-H2O]+249.832859911
AllCCS[M+NH4]+251.832859911
AllCCS[M+Na]+252.132859911
AllCCS[M-H]-250.332859911
AllCCS[M+Na-2H]-253.232859911
AllCCS[M+HCOO]-256.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Coproporphyrin IVCC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C6805.5Standard polar33892256
Coproporphyrin IVCC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C4249.7Standard non polar33892256
Coproporphyrin IVCC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C6677.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Coproporphyrin IV,1TMS,isomer #1CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O)[NH]36032.8Semi standard non polar33892256
Coproporphyrin IV,1TMS,isomer #2CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O)[NH]36032.8Semi standard non polar33892256
Coproporphyrin IV,1TMS,isomer #3CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]36040.3Semi standard non polar33892256
Coproporphyrin IV,1TMS,isomer #4CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]36040.3Semi standard non polar33892256
Coproporphyrin IV,1TMS,isomer #5CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O)N3[Si](C)(C)C6101.5Semi standard non polar33892256
Coproporphyrin IV,1TMS,isomer #6CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)[NH]36098.1Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #1CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O[Si](C)(C)C)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35921.9Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #10CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35920.6Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #11CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5958.1Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #12CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(C)=C(CCC(=O)O)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35959.5Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #13CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5958.5Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #14CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35960.1Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #15CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)N3[Si](C)(C)C6049.0Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #2CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35921.9Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #3CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O)[NH]35923.6Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #4CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O)N3[Si](C)(C)C5952.7Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #5CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)[NH]35947.4Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #6CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35921.8Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #7CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35922.0Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #8CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O)N3[Si](C)(C)C5947.2Semi standard non polar33892256
Coproporphyrin IV,2TMS,isomer #9CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)[NH]35953.0Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #1CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35850.6Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #10CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)N3[Si](C)(C)C5933.8Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #11CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35851.2Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #12CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5872.3Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #13CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5C(C)=C(CCC(=O)O)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35873.9Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #14CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5872.5Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #15CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35874.4Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #16CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)N3[Si](C)(C)C5933.3Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #17CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5875.5Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #18CC1=C(CCC(=O)O[Si](C)(C)C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35876.6Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #19CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(C)=C(CCC(=O)O)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5942.3Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #2CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O[Si](C)(C)C)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35845.0Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #20CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5943.6Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #3CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O[Si](C)(C)C)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5873.0Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #4CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(C)=C(CCC(=O)O[Si](C)(C)C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35872.3Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #5CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35845.3Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #6CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)N3[Si](C)(C)C5873.6Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #7CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)[NH]35873.2Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #8CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C)C(C)=C4CCC(=O)O)N3[Si](C)(C)C5871.8Semi standard non polar33892256
Coproporphyrin IV,3TMS,isomer #9CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O)[NH]35872.3Semi standard non polar33892256
Coproporphyrin IV,1TBDMS,isomer #1CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O)[NH]36305.8Semi standard non polar33892256
Coproporphyrin IV,1TBDMS,isomer #2CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O)[NH]36305.8Semi standard non polar33892256
Coproporphyrin IV,1TBDMS,isomer #3CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36309.6Semi standard non polar33892256
Coproporphyrin IV,1TBDMS,isomer #4CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36309.8Semi standard non polar33892256
Coproporphyrin IV,1TBDMS,isomer #5CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C6297.4Semi standard non polar33892256
Coproporphyrin IV,1TBDMS,isomer #6CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O)[NH]36295.3Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #1CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36374.8Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #10CC1=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36365.4Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #11CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C6410.2Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #12CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O)C(C)=C(C=C4N=C(C=C5C(C)=C(CCC(=O)O)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36411.3Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #13CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)N3[Si](C)(C)C(C)(C)C6410.2Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #14CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36411.5Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #15CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C6444.4Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #2CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36375.0Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #3CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O)[NH]36380.1Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #4CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C6411.0Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #5CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O)=C(C=C4N=C(C=C5C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O)[NH]36405.7Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #6CC1=C(CCC(=O)O)C2=CC3=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(CCC(=O)O)=C5C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36374.5Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #7CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)[NH]36375.0Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #8CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5[NH]C(=CC1=N2)C(C)=C5CCC(=O)O)C(C)=C4CCC(=O)O)N3[Si](C)(C)C(C)(C)C6404.7Semi standard non polar33892256
Coproporphyrin IV,2TBDMS,isomer #9CC1=C(CCC(=O)O)C2=CC3=C(C)C(CCC(=O)O[Si](C)(C)C(C)(C)C)=C(C=C4N=C(C=C5C(CCC(=O)O)=C(C)C(=CC1=N2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O)[NH]36412.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (Non-derivatized) - 70eV, Positivesplash10-052g-2000079000-db9e035127d070b666562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_3_1) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_3_2) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Coproporphyrin IV GC-MS (TMS_3_3) - 70eV, PositiveNot Available2021-10-17Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 10V, Positive-QTOFsplash10-00kr-0000029000-d0154577b253d5531a212017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 20V, Positive-QTOFsplash10-05p7-0000095000-65e946b9f6e63f6990f12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 40V, Positive-QTOFsplash10-01ot-0000090000-374e957ca923df0d583b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 10V, Negative-QTOFsplash10-0udi-0000019000-058ac9e2f7ada938b89a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 20V, Negative-QTOFsplash10-0k9l-1000049000-123f05a57ae390b6b5a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 40V, Negative-QTOFsplash10-052f-9000063000-e208ac274a0e1f580adc2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 10V, Positive-QTOFsplash10-05n0-0000029000-abd7624a794a6460279a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 20V, Positive-QTOFsplash10-05my-0000096000-5e6abaecc82c2a8c80512021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 40V, Positive-QTOFsplash10-00kf-0000091000-29869e69aacdfb9e7b082021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 10V, Negative-QTOFsplash10-0udr-0000019000-4aec3c7630d4f40757882021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 20V, Negative-QTOFsplash10-00ko-0000093000-d5029ff99f55e249d6122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Coproporphyrin IV 40V, Negative-QTOFsplash10-03di-0000090000-7b7f75057f7427120af12021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Mitochondria
Biospecimen LocationsNot Available
Tissue Locations
  • Liver
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB022160
KNApSAcK IDNot Available
Chemspider ID16736703
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceJacob K; Egeler E; Hennel B; Luppa P Coproporphyrin isomers II and IV are normal constituents of human urine. Journal of clinical chemistry and clinical biochemistry. Zeitschrift fur klinische Chemie und klinische Biochemie (1989), 27(9), 659-61.
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Doss MO: Porphyrinurias and occupational disease. Ann N Y Acad Sci. 1987;514:204-18. [PubMed:3327428 ]