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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 21:22:30 UTC

HMDB ID

HMDB0000697

Secondary Accession Numbers

HMDB00697

Metabolite Identification

Common Name

Isocoproporphyrin

Description

Isocoproporphyrin 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. Isocoproporphyrin 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 isocoproporphyrin a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isocoproporphyrin.

Structure

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

Isocoproporphyrin.mol
  Mrv1652305231919242D          

 48 52  0  0  0  0            999 V2000
   -1.6734    1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0369    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    1.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5373    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3621    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.3244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    0.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39  7  1  0  0  0  0
 38  6  1  0  0  0  0
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 47 44  1  0  0  0  0
 46  1  1  0  0  0  0
 13 48  1  0  0  0  0
 48 30  1  0  0  0  0
M  END

HMDB0000697
     RDKit          3D
Isocoproporphyrin
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.8082   -4.7790    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -3.9738   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -3.3599   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -4.0568   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -5.5271   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.1270    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -3.5682    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -2.8861    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.6665   -0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.1450   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    0.1188   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.0653   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Isocoproporphyrin.mol
  Mrv1652305231919242D          

 48 52  0  0  0  0            999 V2000
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    0.8289   -1.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283   -1.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122   -2.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3097   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105   -1.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945   -0.9995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736   -2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8967   -4.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067   -3.0038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7967   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349   -0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0534   -0.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    0.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255    1.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4475    3.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    4.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    4.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6734    2.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    3.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -2.4150    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  2  1  0  0  0  0
 28 27  1  0  0  0  0
 28 18  1  0  0  0  0
 26 19  1  0  0  0  0
 29 12  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 34  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39  7  1  0  0  0  0
 38  6  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 44  1  0  0  0  0
 46  1  1  0  0  0  0
 13 48  1  0  0  0  0
 48 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0000697

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=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/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/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-,28-14-,29-15-,30-16-,31-15-,32-16-

> <INCHI_KEY>
UHKZSWAPQUEURH-TXUIXYGZSA-N

> <FORMULA>
C36H38N4O8

> <MOLECULAR_WEIGHT>
654.7089

> <EXACT_MASS>
654.268964212

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
73.188904882983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[15,19-bis(2-carboxyethyl)-20-(carboxymethyl)-9-ethyl-5,10,14-trimethyl-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>
2.62

> <JCHEM_LOGP>
4.85238427748709

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.861683655809226

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4512524857245923

> <JCHEM_PKA_STRONGEST_BASIC>
5.143833288774329

> <JCHEM_POLAR_SURFACE_AREA>
206.55999999999997

> <JCHEM_REFRACTIVITY>
176.2558000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[15,19-bis(2-carboxyethyl)-20-(carboxymethyl)-9-ethyl-5,10,14-trimethyl-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

$$$$

HMDB0000697
     RDKit          3D
Isocoproporphyrin
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.8082   -4.7790    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -3.9738   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -3.3599   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -4.0568   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -5.5271   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.1270    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -3.5682    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -2.8861    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.6665   -0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.1450   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    0.1188   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.0653   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.9446   -1.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    2.1614   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    2.5792   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    1.9498   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.6220   -0.9359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.2386   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -1.0808   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -2.0392   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.9240    0.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    1.3965   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    1.2906   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    2.4142   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    3.8005   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747    4.2175   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    4.1901    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    3.9505    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    4.4291    2.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    3.1124   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    4.6081   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    4.8766    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.8721    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    6.1133    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    2.4284   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    3.0225   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    2.7078    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    3.2960    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    3.1650    2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    4.0136    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.1274   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -1.8256   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -2.7416    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -2.9419    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -2.2845    2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -3.8738    2.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -3.1409    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -4.4234    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986   -4.5169    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -4.4959    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -5.8612    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -3.1527   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -4.6266   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -6.1003    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -5.7618   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -5.6204   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -4.5638    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.3414   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.0101   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    3.4977   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -1.3546    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -0.9960    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.1712    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524    1.5203   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599    1.7409    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    3.9201   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    4.4696   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    3.7577   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    5.3232   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    3.9539    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    4.9248   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    5.0961   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    6.3892    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    2.5960   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    4.1050   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.0102    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.5863    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921    3.7857   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -0.7919    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -1.6946   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -2.2159    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -3.6902    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -4.3894    3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -4.8135    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -5.2218    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -4.4033    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
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 35 12  2  0
 24 16  1  0
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 48 86  1  0
M  END

HEADER    PROTEIN                                 23-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Isocoproporphyrin.mol                             
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.124   3.446   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.292   2.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.802   1.172   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -2.425   1.121   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -1.901   2.527   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.870   1.266   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.016   2.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.676   2.053   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.678   0.606   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.012   0.048   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.541   2.969   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.768  -4.739   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.964  -3.958   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.547  -2.477   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       0.053  -2.478   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.396  -3.772   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.445  -1.364   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.246  -2.637   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.530  -3.796   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.931  -3.358   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.976  -1.866   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.319  -1.344   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.761   0.016   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.817  -4.256   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.784   3.076   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.104  -5.252   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.569  -1.214   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.786  -2.569   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.678  -6.301   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.686  -6.052   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.151  -6.601   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.407  -8.144   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.359  -5.607   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.221  -0.087   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.785  -0.087   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.566  -1.440   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.569   1.270   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.439   1.266   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.525   3.927   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.060   4.226   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.088   3.046   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       4.569   5.706   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.117   8.143   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.472   7.360   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.830   8.144   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.124   5.021   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.472   5.799   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.429  -4.508   0.000  0.00  0.00           C+0
CONECT    1    2    5   46                                                  
CONECT    2    1    3   25                                                  
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1   11                                                  
CONECT    6    7   10   38                                                  
CONECT    7    6    8   39                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    6   17                                                  
CONECT   11    5    8                                                       
CONECT   12   13   16   29                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   12   24                                                  
CONECT   17   10   14                                                       
CONECT   18   19   22   28                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   18   23                                                  
CONECT   23    3   22                                                       
CONECT   24   16   20                                                       
CONECT   25    2                                                            
CONECT   26   19                                                            
CONECT   27   28                                                            
CONECT   28   27   18                                                       
CONECT   29   12                                                            
CONECT   30   31   48                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   35   38                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34    6                                                       
CONECT   39   40    7                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   44                                                            
CONECT   44   43   45   47                                                  
CONECT   45   44                                                            
CONECT   46   47    1                                                       
CONECT   47   46   44                                                       
CONECT   48   13   30                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

COMPND    HMDB0000697
HETATM    1  C1  UNL     1      -4.808  -4.779   0.221  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.169  -3.974  -0.895  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.870  -3.360  -0.411  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.699  -4.057  -0.264  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.516  -5.527  -0.559  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.746  -3.127   0.216  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.563  -3.568   0.453  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.750  -2.886   0.186  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.683  -1.666  -0.374  1.00  0.00           N  
HETATM   10  C9  UNL     1       2.894  -1.145  -0.548  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.957   0.119  -1.120  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.927   1.065  -1.236  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.635   0.945  -1.567  1.00  0.00           N  
HETATM   14  C12 UNL     1       0.076   2.161  -1.510  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.258   2.579  -1.718  1.00  0.00           C  
HETATM   16  C14 UNL     1      -2.397   1.950  -1.263  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.312   0.622  -0.936  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.533   0.239  -0.482  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.634  -1.081  -0.080  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.601  -2.039  -0.021  1.00  0.00           C  
HETATM   21  N4  UNL     1      -1.318  -1.924   0.354  1.00  0.00           N  
HETATM   22  C18 UNL     1      -4.457   1.397  -0.526  1.00  0.00           C  
HETATM   23  C19 UNL     1      -5.887   1.291  -0.128  1.00  0.00           C  
HETATM   24  C20 UNL     1      -3.756   2.414  -0.995  1.00  0.00           C  
HETATM   25  C21 UNL     1      -4.253   3.801  -1.152  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.375   4.218  -0.278  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.985   4.190   1.162  1.00  0.00           C  
HETATM   28  O1  UNL     1      -3.795   3.950   1.492  1.00  0.00           O  
HETATM   29  O2  UNL     1      -5.946   4.429   2.117  1.00  0.00           O  
HETATM   30  C24 UNL     1       1.052   3.112  -1.130  1.00  0.00           C  
HETATM   31  C25 UNL     1       0.865   4.608  -0.971  1.00  0.00           C  
HETATM   32  C26 UNL     1       0.088   4.877   0.258  1.00  0.00           C  
HETATM   33  O3  UNL     1      -0.285   3.872   0.947  1.00  0.00           O  
HETATM   34  O4  UNL     1      -0.260   6.113   0.717  1.00  0.00           O  
HETATM   35  C27 UNL     1       2.217   2.428  -0.955  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.539   3.023  -0.530  1.00  0.00           C  
HETATM   37  C29 UNL     1       3.779   2.708   0.936  1.00  0.00           C  
HETATM   38  C30 UNL     1       5.076   3.296   1.332  1.00  0.00           C  
HETATM   39  O5  UNL     1       5.511   3.165   2.530  1.00  0.00           O  
HETATM   40  O6  UNL     1       5.908   4.014   0.491  1.00  0.00           O  
HETATM   41  C31 UNL     1       3.899  -2.127  -0.046  1.00  0.00           C  
HETATM   42  C32 UNL     1       5.337  -1.826  -0.070  1.00  0.00           C  
HETATM   43  C33 UNL     1       6.280  -2.742   0.576  1.00  0.00           C  
HETATM   44  C34 UNL     1       6.133  -2.942   2.015  1.00  0.00           C  
HETATM   45  O7  UNL     1       5.305  -2.284   2.692  1.00  0.00           O  
HETATM   46  O8  UNL     1       6.910  -3.874   2.673  1.00  0.00           O  
HETATM   47  C35 UNL     1       3.176  -3.141   0.376  1.00  0.00           C  
HETATM   48  C36 UNL     1       3.686  -4.423   0.971  1.00  0.00           C  
HETATM   49  H1  UNL     1      -5.899  -4.517   0.216  1.00  0.00           H  
HETATM   50  H2  UNL     1      -4.373  -4.496   1.212  1.00  0.00           H  
HETATM   51  H3  UNL     1      -4.682  -5.861   0.014  1.00  0.00           H  
HETATM   52  H4  UNL     1      -4.810  -3.153  -1.222  1.00  0.00           H  
HETATM   53  H5  UNL     1      -3.868  -4.627  -1.750  1.00  0.00           H  
HETATM   54  H6  UNL     1      -1.700  -6.100   0.360  1.00  0.00           H  
HETATM   55  H7  UNL     1      -2.221  -5.762  -1.381  1.00  0.00           H  
HETATM   56  H8  UNL     1      -0.469  -5.620  -0.924  1.00  0.00           H  
HETATM   57  H9  UNL     1       0.766  -4.564   0.886  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.982   0.341  -1.495  1.00  0.00           H  
HETATM   59  H11 UNL     1       0.123  -0.010  -1.865  1.00  0.00           H  
HETATM   60  H12 UNL     1      -1.458   3.498  -2.269  1.00  0.00           H  
HETATM   61  H13 UNL     1      -4.677  -1.355   0.202  1.00  0.00           H  
HETATM   62  H14 UNL     1      -0.821  -0.996   0.735  1.00  0.00           H  
HETATM   63  H15 UNL     1      -6.114   0.171   0.028  1.00  0.00           H  
HETATM   64  H16 UNL     1      -6.552   1.520  -0.996  1.00  0.00           H  
HETATM   65  H17 UNL     1      -6.160   1.741   0.812  1.00  0.00           H  
HETATM   66  H18 UNL     1      -4.474   3.920  -2.237  1.00  0.00           H  
HETATM   67  H19 UNL     1      -3.366   4.470  -0.924  1.00  0.00           H  
HETATM   68  H20 UNL     1      -6.340   3.758  -0.423  1.00  0.00           H  
HETATM   69  H21 UNL     1      -5.539   5.323  -0.492  1.00  0.00           H  
HETATM   70  H22 UNL     1      -5.810   3.954   3.008  1.00  0.00           H  
HETATM   71  H23 UNL     1       0.258   4.925  -1.836  1.00  0.00           H  
HETATM   72  H24 UNL     1       1.831   5.096  -0.970  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.446   6.389   1.651  1.00  0.00           H  
HETATM   74  H26 UNL     1       4.318   2.596  -1.181  1.00  0.00           H  
HETATM   75  H27 UNL     1       3.508   4.105  -0.690  1.00  0.00           H  
HETATM   76  H28 UNL     1       2.932   3.010   1.559  1.00  0.00           H  
HETATM   77  H29 UNL     1       3.819   1.586   1.012  1.00  0.00           H  
HETATM   78  H30 UNL     1       6.092   3.786  -0.480  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.468  -0.792   0.344  1.00  0.00           H  
HETATM   80  H32 UNL     1       5.699  -1.695  -1.146  1.00  0.00           H  
HETATM   81  H33 UNL     1       7.311  -2.216   0.483  1.00  0.00           H  
HETATM   82  H34 UNL     1       6.499  -3.690   0.016  1.00  0.00           H  
HETATM   83  H35 UNL     1       6.623  -4.389   3.483  1.00  0.00           H  
HETATM   84  H36 UNL     1       4.580  -4.813   0.491  1.00  0.00           H  
HETATM   85  H37 UNL     1       2.897  -5.222   0.744  1.00  0.00           H  
HETATM   86  H38 UNL     1       3.685  -4.403   2.077  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   54   55   56
CONECT    6    7    7   21
CONECT    7    8   57
CONECT    8    9    9   47
CONECT    9   10
CONECT   10   11   11   41
CONECT   11   12   58
CONECT   12   13   35   35
CONECT   13   14   59
CONECT   14   15   30   30
CONECT   15   16   16   60
CONECT   16   17   24
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   20   61
CONECT   20   21
CONECT   21   62
CONECT   22   23   24   24
CONECT   23   63   64   65
CONECT   24   25
CONECT   25   26   66   67
CONECT   26   27   68   69
CONECT   27   28   28   29
CONECT   29   70
CONECT   30   31   35
CONECT   31   32   71   72
CONECT   32   33   33   34
CONECT   34   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   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

HMDB0000697
     RDKit          3D
Isocoproporphyrin
 86 90  0  0  0  0  0  0  0  0999 V2000
   -4.8082   -4.7790    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1687   -3.9738   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -3.3599   -0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -4.0568   -0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5159   -5.5271   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7462   -3.1270    0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -3.5682    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -2.8861    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -1.6665   -0.3736 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -1.1450   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9567    0.1188   -1.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271    1.0653   -1.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    0.9446   -1.5674 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    2.1614   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2581    2.5792   -1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3966    1.9498   -1.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3120    0.6220   -0.9359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.2386   -0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6342   -1.0808   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -2.0392   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3176   -1.9240    0.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    1.3965   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8868    1.2906   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    2.4142   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2525    3.8005   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3747    4.2175   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855    4.1901    1.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949    3.9505    1.4921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9463    4.4291    2.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    3.1124   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    4.6081   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880    4.8766    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2853    3.8721    0.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2597    6.1133    0.7167 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    2.4284   -0.9545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    3.0225   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    2.7078    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0759    3.2960    1.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5112    3.1650    2.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    4.0136    0.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8989   -2.1274   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -1.8256   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2805   -2.7416    0.5764 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1329   -2.9419    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3049   -2.2845    2.6916 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9105   -3.8738    2.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765   -3.1409    0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -4.4234    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8986   -4.5169    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732   -4.4959    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6822   -5.8612    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8102   -3.1527   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -4.6266   -1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -6.1003    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -5.7618   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -5.6204   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658   -4.5638    0.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9820    0.3414   -1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1232   -0.0101   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    3.4977   -2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775   -1.3546    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211   -0.9960    0.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1139    0.1712    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5524    1.5203   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1599    1.7409    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4741    3.9201   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658    4.4696   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3400    3.7577   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5387    5.3232   -0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103    3.9539    3.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    4.9248   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    5.0961   -0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456    6.3892    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    2.5960   -1.1813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081    4.1050   -0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    3.0102    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8194    1.5863    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921    3.7857   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4682   -0.7919    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990   -1.6946   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112   -2.2159    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4990   -3.6902    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232   -4.3894    3.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799   -4.8135    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970   -5.2218    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846   -4.4033    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
 31 32  1  0
 32 33  2  0
 32 34  1  0
 30 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 10 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 41 47  2  0
 47 48  1  0
 20  3  1  0
 21  6  1  0
 47  8  1  0
 35 12  2  0
 24 16  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  5 54  1  0
  5 55  1  0
  5 56  1  0
  7 57  1  0
 11 58  1  0
 13 59  1  0
 15 60  1  0
 19 61  1  0
 21 62  1  0
 23 63  1  0
 23 64  1  0
 23 65  1  0
 25 66  1  0
 25 67  1  0
 26 68  1  0
 26 69  1  0
 29 70  1  0
 31 71  1  0
 31 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

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(Carboxymethyl)-12-ethyl-8,13,17-trimethyl- 21H,23H-porphine-2,7,18-tripropanoate	HMDB
3-(Carboxymethyl)-12-ethyl-8,13,17-trimethyl- 21H,23H-porphine-2,7,18-tripropanoic acid	HMDB
3-[15,20-Bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethyl-5,9,14-trimethyl-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

C₃₆H₃₈N₄O₈

Average Molecular Weight

654.7089

Monoisotopic Molecular Weight

654.268964212

IUPAC Name

3-[15,19-bis(2-carboxyethyl)-20-(carboxymethyl)-9-ethyl-5,10,14-trimethyl-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

36548-09-1

SMILES

CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=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/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/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-,28-14-,29-15-,30-16-,31-15-,32-16-

InChI Key

UHKZSWAPQUEURH-TXUIXYGZSA-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

Membrane (HMDB: HMDB0000697)
Cell membrane (HMDB: HMDB0000697)

Source

Endogenous

Endogenous (HMDB: HMDB0000697)

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	0.032 g/L	ALOGPS
logP	2.62	ALOGPS
logP	4.85	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.45	ChemAxon
pKa (Strongest Basic)	5.14	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.56 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	176.26 m³·mol⁻¹	ChemAxon
Polarizability	73.19 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	250.959	32859911
AllCCS	[M-H]-	250.268	32859911
DeepCCS	[M+H]+	262.677	30932474
DeepCCS	[M-H]-	260.852	30932474
DeepCCS	[M-2H]-	294.524	30932474
DeepCCS	[M+Na]+	268.296	30932474
AllCCS	[M+H]+	251.0	32859911
AllCCS	[M+H-H2O]+	249.9	32859911
AllCCS	[M+NH4]+	251.9	32859911
AllCCS	[M+Na]+	252.1	32859911
AllCCS	[M-H]-	250.3	32859911
AllCCS	[M+Na-2H]-	253.3	32859911
AllCCS	[M+HCOO]-	256.7	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.	7.24 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	72.6 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2790.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	227.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	237.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	191.8 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	824.7 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	754.4 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1593.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	724.6 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	2122.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	544.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	516.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	235.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	286.7 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	17.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Isocoproporphyrin	CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C	6792.4	Standard polar	33892256
Isocoproporphyrin	CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C	4256.4	Standard non polar	33892256
Isocoproporphyrin	CCC1=C(C)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(CC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4CCC(O)=O)/C(CCC(O)=O)=C3C	6557.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isocoproporphyrin,1TMS,isomer #1	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	6015.8	Semi standard non polar	33892256
Isocoproporphyrin,1TMS,isomer #2	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](C)(C)C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	5994.6	Semi standard non polar	33892256
Isocoproporphyrin,1TMS,isomer #3	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O)=C3C	6011.6	Semi standard non polar	33892256
Isocoproporphyrin,1TMS,isomer #4	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	6011.6	Semi standard non polar	33892256
Isocoproporphyrin,1TMS,isomer #5	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	6083.0	Semi standard non polar	33892256
Isocoproporphyrin,1TMS,isomer #6	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	6078.1	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #1	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O[Si](C)(C)C)[NH]4)C(CCC(=O)O)=C3C	5874.7	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #10	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5859.8	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #11	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5915.3	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #12	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5924.3	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #13	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5915.2	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #14	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5924.3	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #15	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6020.3	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #2	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](C)(C)C)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	5870.5	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #3	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O[Si](C)(C)C)=C3C	5874.7	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #4	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)N4[Si](C)(C)C)C(CCC(=O)O)=C3C	5914.2	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #5	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=C(C=C5N=C(C=C1N2[Si](C)(C)C)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	5929.5	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #6	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5861.1	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #7	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5860.5	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #8	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5894.8	Semi standard non polar	33892256
Isocoproporphyrin,2TMS,isomer #9	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5906.8	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #1	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](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	5780.9	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #10	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=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	5885.5	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #11	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5776.3	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #12	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5793.8	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #13	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5813.6	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #14	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5793.5	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #15	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5813.4	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #16	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	5870.3	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #17	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5800.2	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #18	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5818.2	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #19	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5886.7	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #2	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=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	5780.6	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #20	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	5886.7	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #3	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=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	5806.2	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #4	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=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	5825.9	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #5	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](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	5780.7	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #6	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](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	5797.1	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #7	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O[Si](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	5817.4	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #8	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=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	5806.2	Semi standard non polar	33892256
Isocoproporphyrin,3TMS,isomer #9	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C)C(CC(=O)O)=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	5825.9	Semi standard non polar	33892256
Isocoproporphyrin,1TBDMS,isomer #1	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=C(C=C5N=C(C=C1[NH]2)C(C)=C5CCC(=O)O)[NH]4)C(CCC(=O)O)=C3C	6268.2	Semi standard non polar	33892256
Isocoproporphyrin,1TBDMS,isomer #2	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	6242.2	Semi standard non polar	33892256
Isocoproporphyrin,1TBDMS,isomer #3	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6260.1	Semi standard non polar	33892256
Isocoproporphyrin,1TBDMS,isomer #4	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6260.1	Semi standard non polar	33892256
Isocoproporphyrin,1TBDMS,isomer #5	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6252.4	Semi standard non polar	33892256
Isocoproporphyrin,1TBDMS,isomer #6	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6262.5	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #1	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=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	6294.7	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #10	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6284.4	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #11	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6318.6	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #12	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6336.8	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #13	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6318.6	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #14	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6336.8	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #15	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O)=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	6393.9	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #2	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O[Si](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	6297.2	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #3	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=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	6294.5	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #4	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=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	6322.4	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #5	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O[Si](C)(C)C(C)(C)C)C(CC(=O)O)=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	6344.7	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #6	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	6291.5	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #7	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	6291.5	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #8	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	6310.1	Semi standard non polar	33892256
Isocoproporphyrin,2TBDMS,isomer #9	CCC1=C(C)C2=CC3=NC(=CC4=C(CCC(=O)O)C(CC(=O)O[Si](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	6330.3	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 - Isocoproporphyrin GC-MS (Non-derivatized) - 70eV, Positive	splash10-052g-1000079000-46c647214c255bcb4a4d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-10-17	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isocoproporphyrin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-10-17	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 - Isocoproporphyrin 10V, Positive-QTOF	splash10-00kr-0000039000-a73e0769be968bc21a97	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 20V, Positive-QTOF	splash10-002g-0000093000-5f3b3aa00b341ac33546	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 40V, Positive-QTOF	splash10-0002-0000090000-8af8f5a1b2491e410478	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 10V, Negative-QTOF	splash10-0k9l-0000029000-7f0084bbeaad22153564	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 20V, Negative-QTOF	splash10-052u-0000098000-c214de9794e512488573	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 40V, Negative-QTOF	splash10-052f-8000095000-d0f1f5b190259cadb1ef	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 10V, Positive-QTOF	splash10-0a4r-0000049000-aa06f3f36fb7d334ac19	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 20V, Positive-QTOF	splash10-0005-0000092000-abe533de6a435c472c1c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 40V, Positive-QTOF	splash10-0295-0000091000-9cd60ee37aacbfe890f5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 10V, Negative-QTOF	splash10-0006-0000095000-7050e13117b901dcbf9f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 20V, Negative-QTOF	splash10-0006-0000092000-a1974e0a8fb46cde0b89	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isocoproporphyrin 40V, Negative-QTOF	splash10-03di-0000090000-96f8a4a2f68e659afe53	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022186

KNApSAcK ID

Not Available

Chemspider ID

148480

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Isocoproporphyrin

METLIN ID

5665

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Mukerji SK, Pimstone NR, Gandhi SN, Tan KT: Biochemical diagnosis and monitoring therapeutic modulation of disease activity in an unusual case of congenital erythropoietic porphyria. Clin Chem. 1985 Dec;31(12):1946-51. [PubMed:4064282 ]
Pimstone NR: Hematologic and hepatic manifestations of the cutaneous porphyrias. Clin Dermatol. 1985 Apr-Jun;3(2):83-102. [PubMed:3916835 ]
Nuttall KL: Abnormal chromatographic patterns of porphyrins in urine. Ann Clin Lab Sci. 2001 Jul;31(3):259-64. [PubMed:11508829 ]
Fritsch C, Lang K, von Schmiedeberg S, Bolsen K, Merk H, Lehmann P, Ruzicka T: Porphyria cutanea tarda. Skin Pharmacol Appl Skin Physiol. 1998 Nov-Dec;11(6):321-35. [PubMed:10343203 ]

Showing metabocard for Isocoproporphyrin (HMDB0000697)

MOL for HMDB0000697 (Isocoproporphyrin)

3D MOL for HMDB0000697 (Isocoproporphyrin)

3D SDF for HMDB0000697 (Isocoproporphyrin)

3D-SDF for HMDB0000697 (Isocoproporphyrin)

PDB for HMDB0000697 (Isocoproporphyrin)

3D PDB for HMDB0000697 (Isocoproporphyrin)

SMILES for HMDB0000697 (Isocoproporphyrin)

INCHI for HMDB0000697 (Isocoproporphyrin)

Structure for HMDB0000697 (Isocoproporphyrin)

3D Structure for HMDB0000697 (Isocoproporphyrin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra