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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:01:34 UTC

Update Date

2021-09-26 23:12:13 UTC

HMDB ID

HMDB0256518

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phytoporphyrin

Description

Phytoporphyrin belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. Based on a literature review a significant number of articles have been published on Phytoporphyrin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phytoporphyrin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phytoporphyrin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112119022D          

 40 45  0  0  0  0            999 V2000
    8.8331    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    4.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    4.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6714    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399    6.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7370    5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    4.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5258    4.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7590    3.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972    3.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892    6.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    6.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2208    7.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    2.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 16  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  2  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  4 40  1  0  0  0  0
M  END

HMDB0256518
     RDKit          3D
Phytoporphyrin
 74 79  0  0  0  0  0  0  0  0999 V2000
   -5.9909   -2.6568    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -2.7834    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -1.5720    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6105    0.2136    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.4884    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -0.2697    0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -1.5675    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -2.5676    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -2.6697    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -3.7408   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -5.1190   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.2782   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -3.5764   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -4.8577   -1.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9018    3.4232   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    3.9520   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.9565   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    3.8085   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    4.8111   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    1.9136    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    2.0085   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.1071    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.7027   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.1639    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8943   -1.6397    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.8107    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -1.4610    2.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -1.8969   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -1.5658    0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3931   -3.6280    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5420    1.3353    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -3.4440    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -5.0928   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -5.3990    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5573    2.4311   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.2432   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    3.5231   -3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    4.4708   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    5.8285   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    4.7278   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    2.4986    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    4.0661   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    3.0388   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    3.1403    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555    1.0081    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -0.5651   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8681   -0.7884    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.7470    2.9545 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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 31 33  2  0
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 17 39  1  0
 39 40  2  0
  8  3  1  0
 40 10  1  0
 30  6  1  0
 39 13  1  0
 33 18  1  0
 28 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 12 50  1  0
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 12 52  1  0
 15 53  1  0
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 21 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
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 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 38 74  1  0
M  END


  Mrv1652309112119022D          

 40 45  0  0  0  0            999 V2000
    8.8331    2.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2136    3.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4320    3.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    1.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7805    2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733    2.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    3.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209    3.8152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0094    4.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2208    7.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    3.0148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4957    2.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824    3.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1362    3.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6810    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    2.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6788    1.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 16  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 23  1  4  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
  5 27  1  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  2  0  0  0  0
  7 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
  4 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256518

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(C)C2=CC3=N\C(C(CCC(O)=O)=C3C)=C3/CC(O)=C4C(C)=C(C=C5N=C(C=C1N2)C(C)=C5CC)N=C34

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h12-14,34,38H,7-11H2,1-6H3,(H,39,40)/b23-12?,27-13?,28-14?,32-22+

> <INCHI_KEY>
MNBHFGISVAFDMQ-KHWGTBJCSA-N

> <FORMULA>
C33H34N4O3

> <MOLECULAR_WEIGHT>
534.66

> <EXACT_MASS>
534.263090971

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
64.45173265005735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl}propanoic acid

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
-3.766951272424254

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.864756914979087

> <JCHEM_PKA_STRONGEST_ACIDIC>
-12.93914740159348

> <JCHEM_PKA_STRONGEST_BASIC>
11.063145178309036

> <JCHEM_POLAR_SURFACE_AREA>
106.64

> <JCHEM_REFRACTIVITY>
166.71550000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256518
     RDKit          3D
Phytoporphyrin
 74 79  0  0  0  0  0  0  0  0999 V2000
   -5.9909   -2.6568    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -2.7834    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -1.5720    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -0.3224    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    0.2136    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.4884    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -0.2697    0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -1.5675    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -2.5676    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -2.6697    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -3.7408   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -5.1190   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.2782   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -3.5764   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -4.8577   -1.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.3927   -1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -1.3157   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -0.0218   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    0.9530   -0.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    2.1235   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    3.2430   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    3.0921   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    2.3148    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    2.4887    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    3.4232   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    3.9520   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.9565   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    3.8085   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    4.8111   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    1.9136    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    2.0085   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.1071    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.7027   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.1639    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.4997    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.6397    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.8107    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -1.4610    2.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -1.8969   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -1.5658    0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -3.7078    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1742   -2.2476    3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975   -2.1934    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -3.1202    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -3.6280    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   -0.1174    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -0.0748    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420    1.3353    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -3.4440    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -5.0928   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -5.3990    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -5.8063   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -4.9341   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.1392   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -2.6743   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.2040   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    1.6641    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    4.9106   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    4.1883   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    2.4311   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.2432   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    3.5231   -3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    4.4708   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    5.8285   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    4.7278   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    2.4986    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    4.0661   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    3.0388   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    3.1403    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555    1.0081    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -0.5651   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    0.2216    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.7884    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.7470    2.9545 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 24 30  2  0
 20 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 17 39  1  0
 39 40  2  0
  8  3  1  0
 40 10  1  0
 30  6  1  0
 39 13  1  0
 33 18  1  0
 28 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 38 74  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      16.488   5.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.332   6.238   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.873   5.745   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.414   4.275   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.874   4.257   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.518   2.784   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.041   2.349   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       7.582   1.856   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       6.663   3.092   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.190   4.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.683   4.130   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.915   5.464   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.948   6.607   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.353   5.979   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.386   7.122   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.618   8.457   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.111   8.139   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.968   9.171   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.853   9.776   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.331  10.211   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.221  11.467   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.691  11.008   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.709   9.469   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       9.250   8.976   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      12.182   8.113   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.617   6.635   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.381   5.716   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      11.927  11.928   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.728  12.926   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.745  14.083   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.384   5.628   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.553   4.348   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.023   3.889   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.259   4.809   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.060   5.807   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.078   6.963   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.588   6.661   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.605   7.817   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.507   5.425   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      14.334   3.039   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   33                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   32                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   31                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   20                                                       
CONECT   25   23   26                                                       
CONECT   26   25    3   27                                                  
CONECT   27   26    5                                                       
CONECT   28   22                                                            
CONECT   29   21   30                                                       
CONECT   30   29                                                            
CONECT   31   12                                                            
CONECT   32    9   33   35                                                  
CONECT   33   32    7   34                                                  
CONECT   34   33                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40    4                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

COMPND    HMDB0256518
HETATM    1  C1  UNL     1      -5.991  -2.657   2.283  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.541  -2.783   1.975  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.831  -1.572   1.525  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.211  -0.322   1.330  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.610   0.214   1.548  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.096   0.488   0.870  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.057  -0.270   0.790  1.00  0.00           N  
HETATM    8  C7  UNL     1      -2.371  -1.567   1.166  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.528  -2.568   1.194  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.261  -2.670   0.446  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.255  -3.741  -0.175  1.00  0.00           C  
HETATM   12  C11 UNL     1      -0.285  -5.119  -0.290  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.523  -3.278  -0.749  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.603  -3.576  -1.441  1.00  0.00           C  
HETATM   15  O1  UNL     1       2.881  -4.858  -1.969  1.00  0.00           O  
HETATM   16  C14 UNL     1       3.494  -2.393  -1.600  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.800  -1.316  -0.845  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.084  -0.022  -0.581  1.00  0.00           C  
HETATM   19  N2  UNL     1       2.062   0.953  -0.714  1.00  0.00           N  
HETATM   20  C17 UNL     1       2.537   2.123  -0.458  1.00  0.00           C  
HETATM   21  C18 UNL     1       1.552   3.243  -0.527  1.00  0.00           C  
HETATM   22  C19 UNL     1       0.213   3.092  -0.422  1.00  0.00           C  
HETATM   23  N3  UNL     1      -0.526   2.315   0.380  1.00  0.00           N  
HETATM   24  C20 UNL     1      -1.817   2.489   0.053  1.00  0.00           C  
HETATM   25  C21 UNL     1      -1.902   3.423  -0.999  1.00  0.00           C  
HETATM   26  C22 UNL     1      -3.137   3.952  -1.695  1.00  0.00           C  
HETATM   27  C23 UNL     1      -3.705   2.956  -2.657  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.627   3.808  -1.304  1.00  0.00           C  
HETATM   29  C25 UNL     1      -0.266   4.811  -2.370  1.00  0.00           C  
HETATM   30  C26 UNL     1      -2.938   1.914   0.512  1.00  0.00           C  
HETATM   31  C27 UNL     1       3.942   2.009  -0.130  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.872   3.107   0.225  1.00  0.00           C  
HETATM   33  C29 UNL     1       4.286   0.703  -0.198  1.00  0.00           C  
HETATM   34  C30 UNL     1       5.633   0.164   0.041  1.00  0.00           C  
HETATM   35  C31 UNL     1       5.775  -0.500   1.375  1.00  0.00           C  
HETATM   36  C32 UNL     1       4.894  -1.640   1.647  1.00  0.00           C  
HETATM   37  O2  UNL     1       5.237  -2.811   1.356  1.00  0.00           O  
HETATM   38  O3  UNL     1       3.650  -1.461   2.240  1.00  0.00           O  
HETATM   39  C33 UNL     1       1.597  -1.897  -0.364  1.00  0.00           C  
HETATM   40  N4  UNL     1       0.615  -1.566   0.292  1.00  0.00           N  
HETATM   41  H1  UNL     1      -6.456  -3.708   2.370  1.00  0.00           H  
HETATM   42  H2  UNL     1      -6.174  -2.248   3.318  1.00  0.00           H  
HETATM   43  H3  UNL     1      -6.598  -2.193   1.502  1.00  0.00           H  
HETATM   44  H4  UNL     1      -4.025  -3.120   2.911  1.00  0.00           H  
HETATM   45  H5  UNL     1      -4.393  -3.628   1.250  1.00  0.00           H  
HETATM   46  H6  UNL     1      -6.068  -0.117   2.464  1.00  0.00           H  
HETATM   47  H7  UNL     1      -6.209  -0.075   0.676  1.00  0.00           H  
HETATM   48  H8  UNL     1      -5.542   1.335   1.492  1.00  0.00           H  
HETATM   49  H9  UNL     1      -1.743  -3.444   1.826  1.00  0.00           H  
HETATM   50  H10 UNL     1      -1.024  -5.093  -1.135  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.869  -5.399   0.611  1.00  0.00           H  
HETATM   52  H12 UNL     1       0.545  -5.806  -0.501  1.00  0.00           H  
HETATM   53  H13 UNL     1       2.769  -4.934  -2.979  1.00  0.00           H  
HETATM   54  H14 UNL     1       3.590  -2.139  -2.698  1.00  0.00           H  
HETATM   55  H15 UNL     1       4.475  -2.674  -1.191  1.00  0.00           H  
HETATM   56  H16 UNL     1       2.038   4.204  -0.693  1.00  0.00           H  
HETATM   57  H17 UNL     1      -0.140   1.664   1.208  1.00  0.00           H  
HETATM   58  H18 UNL     1      -2.853   4.911  -2.149  1.00  0.00           H  
HETATM   59  H19 UNL     1      -3.856   4.188  -0.866  1.00  0.00           H  
HETATM   60  H20 UNL     1      -4.557   2.431  -2.202  1.00  0.00           H  
HETATM   61  H21 UNL     1      -2.907   2.243  -3.001  1.00  0.00           H  
HETATM   62  H22 UNL     1      -3.991   3.523  -3.586  1.00  0.00           H  
HETATM   63  H23 UNL     1       0.706   4.471  -2.791  1.00  0.00           H  
HETATM   64  H24 UNL     1      -0.174   5.828  -1.949  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.006   4.728  -3.187  1.00  0.00           H  
HETATM   66  H26 UNL     1      -3.850   2.499   0.636  1.00  0.00           H  
HETATM   67  H27 UNL     1       4.372   4.066  -0.020  1.00  0.00           H  
HETATM   68  H28 UNL     1       5.844   3.039  -0.312  1.00  0.00           H  
HETATM   69  H29 UNL     1       5.099   3.140   1.315  1.00  0.00           H  
HETATM   70  H30 UNL     1       6.356   1.008   0.007  1.00  0.00           H  
HETATM   71  H31 UNL     1       5.875  -0.565  -0.758  1.00  0.00           H  
HETATM   72  H32 UNL     1       5.621   0.222   2.218  1.00  0.00           H  
HETATM   73  H33 UNL     1       6.868  -0.788   1.496  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.472  -0.747   2.955  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4    4    8
CONECT    4    5    6
CONECT    5   46   47   48
CONECT    6    7    7   30
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   49
CONECT   10   11   11   40
CONECT   11   12   13
CONECT   12   50   51   52
CONECT   13   14   14   39
CONECT   14   15   16
CONECT   15   53
CONECT   16   17   54   55
CONECT   17   18   18   39
CONECT   18   19   33
CONECT   19   20   20
CONECT   20   21   31
CONECT   21   22   22   56
CONECT   22   23   28
CONECT   23   24   57
CONECT   24   25   30   30
CONECT   25   26   28   28
CONECT   26   27   58   59
CONECT   27   60   61   62
CONECT   28   29
CONECT   29   63   64   65
CONECT   30   66
CONECT   31   32   33   33
CONECT   32   67   68   69
CONECT   33   34
CONECT   34   35   70   71
CONECT   35   36   72   73
CONECT   36   37   37   38
CONECT   38   74
CONECT   39   40   40
END

HMDB0256518
     RDKit          3D
Phytoporphyrin
 74 79  0  0  0  0  0  0  0  0999 V2000
   -5.9909   -2.6568    2.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -2.7834    1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8307   -1.5720    1.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2112   -0.3224    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    0.2136    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    0.4884    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0571   -0.2697    0.7905 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -1.5675    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283   -2.5676    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -2.6697    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2554   -3.7408   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854   -5.1190   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -3.2782   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033   -3.5764   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -4.8577   -1.9694 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -2.3927   -1.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -1.3157   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836   -0.0218   -0.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    0.9530   -0.7142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5368    2.1235   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    3.2430   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    3.0921   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5261    2.3148    0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8166    2.4887    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9018    3.4232   -0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1367    3.9520   -1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7051    2.9565   -2.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267    3.8085   -1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    4.8111   -2.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377    1.9136    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    2.0085   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8722    3.1071    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2861    0.7027   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    0.1639    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -0.4997    1.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -1.6397    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -2.8107    1.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502   -1.4610    2.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5974   -1.8969   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151   -1.5658    0.2917 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4565   -3.7078    2.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1742   -2.2476    3.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5975   -2.1934    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -3.1202    2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -3.6280    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0677   -0.1174    2.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2086   -0.0748    0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5420    1.3353    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7432   -3.4440    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244   -5.0928   -1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8693   -5.3990    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -5.8063   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -4.9341   -2.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5899   -2.1392   -2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753   -2.6743   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    4.2040   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    1.6641    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532    4.9106   -2.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556    4.1883   -0.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5573    2.4311   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070    2.2432   -3.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9911    3.5231   -3.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059    4.4708   -2.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    5.8285   -1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    4.7278   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497    2.4986    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    4.0661   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8439    3.0388   -0.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    3.1403    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3555    1.0081    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -0.5651   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    0.2216    2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681   -0.7884    1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -0.7470    2.9545 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
 11 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 24 30  2  0
 20 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 17 39  1  0
 39 40  2  0
  8  3  1  0
 40 10  1  0
 30  6  1  0
 39 13  1  0
 33 18  1  0
 28 22  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  2 44  1  0
  2 45  1  0
  5 46  1  0
  5 47  1  0
  5 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 12 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 21 56  1  0
 23 57  1  0
 26 58  1  0
 26 59  1  0
 27 60  1  0
 27 61  1  0
 27 62  1  0
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 32 68  1  0
 32 69  1  0
 34 70  1  0
 34 71  1  0
 35 72  1  0
 35 73  1  0
 38 74  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
3-{11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1,.1,.1,.0,]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl}propanoate	HMDB

Chemical Formula

C₃₃H₃₄N₄O₃

Average Molecular Weight

534.66

Monoisotopic Molecular Weight

534.263090971

IUPAC Name

3-{11,16-diethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18,20(23),21-dodecaen-22-yl}propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C)C2=CC3=N\C(C(CCC(O)=O)=C3C)=C3/CC(O)=C4C(C)=C(C=C5N=C(C=C1N2)C(C)=C5CC)N=C34

InChI Identifier

InChI=1S/C33H34N4O3/c1-7-19-15(3)23-12-25-17(5)21(9-10-30(39)40)32(36-25)22-11-29(38)31-18(6)26(37-33(22)31)14-28-20(8-2)16(4)24(35-28)13-27(19)34-23/h12-14,34,38H,7-11H2,1-6H3,(H,39,40)/b23-12?,27-13?,28-14?,32-22+

InChI Key

MNBHFGISVAFDMQ-KHWGTBJCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Not Available

Direct Parent

Tetrapyrroles and derivatives

Alternative Parents

Substituents

Tetrapyrrole skeleton
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Ketimine
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Enol
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.64	ALOGPS
logP	-3.8	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-13	ChemAxon
pKa (Strongest Basic)	11.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.64 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	166.72 m³·mol⁻¹	ChemAxon
Polarizability	64.45 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	269.607	30932474
DeepCCS	[M+Na]+	244.331	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytoporphyrin	CCC1=C(C)C2=CC3=N\C(C(CCC(O)=O)=C3C)=C3/CC(O)=C4C(C)=C(C=C5N=C(C=C1N2)C(C)=C5CC)N=C34	6857.6	Standard polar	33892256
Phytoporphyrin	CCC1=C(C)C2=CC3=N\C(C(CCC(O)=O)=C3C)=C3/CC(O)=C4C(C)=C(C=C5N=C(C=C1N2)C(C)=C5CC)N=C34	4496.4	Standard non polar	33892256
Phytoporphyrin	CCC1=C(C)C2=CC3=N\C(C(CCC(O)=O)=C3C)=C3/CC(O)=C4C(C)=C(C=C5N=C(C=C1N2)C(C)=C5CC)N=C34	5093.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Phytoporphyrin,3TMS,isomer #1	CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O[Si](C)(C)C)C/C(=C4\N=C(C=C5C(C)=C(CC)C(=C2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)C3=N1	4905.8	Semi standard non polar	33892256
Phytoporphyrin,3TMS,isomer #1	CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O[Si](C)(C)C)C/C(=C4\N=C(C=C5C(C)=C(CC)C(=C2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)C3=N1	4202.4	Standard non polar	33892256
Phytoporphyrin,3TMS,isomer #1	CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O[Si](C)(C)C)C/C(=C4\N=C(C=C5C(C)=C(CC)C(=C2)N5[Si](C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C)C3=N1	6981.4	Standard polar	33892256
Phytoporphyrin,3TBDMS,isomer #1	CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O[Si](C)(C)C(C)(C)C)C/C(=C4\N=C(C=C5C(C)=C(CC)C(=C2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)C3=N1	5318.0	Semi standard non polar	33892256
Phytoporphyrin,3TBDMS,isomer #1	CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O[Si](C)(C)C(C)(C)C)C/C(=C4\N=C(C=C5C(C)=C(CC)C(=C2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)C3=N1	4742.1	Standard non polar	33892256
Phytoporphyrin,3TBDMS,isomer #1	CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O[Si](C)(C)C(C)(C)C)C/C(=C4\N=C(C=C5C(C)=C(CC)C(=C2)N5[Si](C)(C)C(C)(C)C)C(C)=C4CCC(=O)O[Si](C)(C)C(C)(C)C)C3=N1	7041.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoporphyrin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Phytoporphyrin (HMDB0256518)

MOL for HMDB0256518 (Phytoporphyrin)

3D MOL for HMDB0256518 (Phytoporphyrin)

3D SDF for HMDB0256518 (Phytoporphyrin)

3D-SDF for HMDB0256518 (Phytoporphyrin)

PDB for HMDB0256518 (Phytoporphyrin)

3D PDB for HMDB0256518 (Phytoporphyrin)

SMILES for HMDB0256518 (Phytoporphyrin)

INCHI for HMDB0256518 (Phytoporphyrin)

Structure for HMDB0256518 (Phytoporphyrin)

3D Structure for HMDB0256518 (Phytoporphyrin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra