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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:18 UTC

Update Date

2022-03-07 02:52:50 UTC

HMDB ID

HMDB0031150

Secondary Accession Numbers

HMDB31150

Metabolite Identification

Common Name

Pyrophaeophorbide a

Description

Pyrophaeophorbide a belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages. Pyrophaeophorbide a is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on Pyrophaeophorbide a.

Structure

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


  Mrv1652306222023522D          

 43 48  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
    5.2208    7.5443    0.0000 C   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
    6.3892    6.3900    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
    1.5899    4.9129    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
    4.6759    6.9248    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
    1.9733    2.2123    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
    6.5258    4.3461    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
    7.1862    2.2900    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
    4.8339    2.0835    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
    7.4320    3.0776    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
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    3.2386    5.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
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 40 30  1  0  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
 43 14  1  0  0  0  0
M  END

HMDB0031150
     RDKit          3D
Pyrophaeophorbide a
 74 79  0  0  0  0  0  0  0  0999 V2000
   -3.2954    5.4490    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7715   -0.2924   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 63  1  0
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 38 70  1  0
 39 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
M  END


  Mrv1652306222023522D          

 43 48  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
    5.2208    7.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0972    3.0621    0.0000 N   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
    4.0619    0.9945    0.0000 N   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
    0.7415    3.0148    0.0000 O   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
    6.0707    0.7912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2263    4.7819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386    5.9394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  1  0  0  0  0
 10  9  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 15  2  0  0  0  0
 20  8  1  0  0  0  0
 20 16  2  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  2  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 24 16  1  0  0  0  0
 25 12  1  0  0  0  0
 25 17  1  0  0  0  0
 26 14  1  0  0  0  0
 26 18  2  0  0  0  0
 27 13  2  0  0  0  0
 27 19  1  0  0  0  0
 28 14  2  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 30 10  1  0  0  0  0
 31 18  1  0  0  0  0
 31 29  1  0  0  0  0
 32 21  1  0  0  0  0
 32 22  2  0  0  0  0
 33 22  1  0  0  0  0
 33 31  2  0  0  0  0
 34 23  1  0  0  0  0
 34 27  1  0  0  0  0
 35 24  2  0  0  0  0
 35 28  1  0  0  0  0
 36 25  2  0  0  0  0
 36 32  1  0  0  0  0
 37 26  1  0  0  0  0
 37 33  1  0  0  0  0
 38 29  2  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
 41 12  1  0  0  0  0
 42 13  1  0  0  0  0
 43 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031150

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]\C1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=C(C)C5=C(N4)\C(CC5=O)=C4\N=C1C(C)C4CCC(O)=O)/C(CC)=C3C)C(C=C)=C2C

> <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/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12+,26-14-,27-13-,28-14-,32-22+

> <INCHI_KEY>
IEGUQQKIFBYXLG-MFSHSKEJSA-N

> <FORMULA>
C33H34N4O3

> <MOLECULAR_WEIGHT>
534.6481

> <EXACT_MASS>
534.263090974

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
63.07079231987112

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
5.786115532484561

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.696514976189645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7813003585906944

> <JCHEM_PKA_STRONGEST_BASIC>
4.9644686896807775

> <JCHEM_POLAR_SURFACE_AREA>
111.73

> <JCHEM_REFRACTIVITY>
156.40419999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0031150
     RDKit          3D
Pyrophaeophorbide a
 74 79  0  0  0  0  0  0  0  0999 V2000
   -3.2954    5.4490    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    4.3886   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    3.4782   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    3.7985   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    5.2028   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.6047   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.6590   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8341   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.7105    0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.2924   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.5877    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -2.0569    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -1.6045    0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.6501    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -2.7284    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -1.7998    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -0.6306   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    0.2068   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    1.4300   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    2.0766   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.5894   -1.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -0.4855   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    0.0719   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776   -1.6705    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007   -2.7266    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -3.9711    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -3.8179    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -5.2212    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -3.4147   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.9008   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -5.0103   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -2.7699   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    0.3950   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -0.0511    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    0.7127   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    0.2729    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.6915    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692   -0.5724   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    1.8505   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    2.5622    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    5.8119    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    6.0322    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717    4.1102   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    5.2611   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    5.9031   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    5.3597    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    3.4997   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -0.5550    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -3.6023    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    1.9350   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.5217   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1531   -0.2162    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3717    1.1768   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798   -0.2666   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705   -2.9251    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531   -2.4208    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -4.3638   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -3.7436   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -4.7894    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -5.7345   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -5.1684   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -5.7756    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -2.9849    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401   -2.5956   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    0.1355   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    0.0216    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -1.1390    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    1.8038   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    0.4767   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482   -1.5501   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    2.3792   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    3.4736    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    2.9629    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    1.9436    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 14 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 10 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
 20  3  1  0
 21  6  1  0
 39  8  1  0
 32 11  1  0
 29 12  2  0
 24 16  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
 13 48  1  0
 15 49  1  0
 19 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
M  END

HEADER    PROTEIN                                 22-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-20         0                                  
HETATM    1  C   UNK     0      16.488   5.221   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.745  14.083   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.334   3.039   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.927  11.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259   4.809   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.968   9.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.332   6.238   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.728  12.926   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.060   5.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.078   6.963   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      10.518   2.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.181   8.113   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.853   9.776   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.414   4.275   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.691  11.008   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.023   3.889   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.111   8.139   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.873   5.745   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.221  11.467   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.553   4.348   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.190   4.448   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.874   4.257   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.709   9.468   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.041   2.349   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.618   8.457   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.617   6.635   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.331  10.211   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.915   5.464   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.588   6.661   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.948   6.607   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.663   3.092   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.353   5.979   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      11.381   5.716   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0       9.250   8.976   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0       7.582   1.856   0.000  0.00  0.00           N+0
HETATM   37  N   UNK     0       6.386   7.122   0.000  0.00  0.00           N+0
HETATM   38  O   UNK     0       1.384   5.628   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      10.605   7.817   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      10.507   5.425   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      11.332   1.477   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      13.489   8.926   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.045  11.087   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7    1   19                                                       
CONECT    8    2   20                                                       
CONECT    9   10   21                                                       
CONECT   10    9   30                                                       
CONECT   11   22   29                                                       
CONECT   12   23   25   41                                                  
CONECT   13   24   27   42                                                  
CONECT   14   26   28   43                                                  
CONECT   15    3   19   23                                                  
CONECT   16    4   20   24                                                  
CONECT   17    5   21   25                                                  
CONECT   18    6   26   31                                                  
CONECT   19    7   15   27                                                  
CONECT   20    8   16   28                                                  
CONECT   21    9   17   32                                                  
CONECT   22   11   32   33                                                  
CONECT   23   12   15   34                                                  
CONECT   24   13   16   35                                                  
CONECT   25   12   17   36                                                  
CONECT   26   14   18   37                                                  
CONECT   27   13   19   34                                                  
CONECT   28   14   20   35                                                  
CONECT   29   11   31   38                                                  
CONECT   30   10   39   40                                                  
CONECT   31   18   29   33                                                  
CONECT   32   21   22   36                                                  
CONECT   33   22   31   37                                                  
CONECT   34   23   27                                                       
CONECT   35   24   28                                                       
CONECT   36   25   32                                                       
CONECT   37   26   33                                                       
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   30                                                            
CONECT   41   12                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

COMPND    HMDB0031150
HETATM    1  C1  UNL     1      -3.295   5.449   0.356  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.332   4.389  -0.381  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.201   3.478  -0.640  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.879   3.799  -0.674  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.331   5.203  -0.518  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.151   2.605  -0.916  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.242   2.659  -0.995  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.194   1.834  -0.448  1.00  0.00           C  
HETATM    9  N1  UNL     1       1.898   0.710   0.245  1.00  0.00           N  
HETATM   10  C9  UNL     1       2.772  -0.292  -0.090  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.283  -1.588   0.008  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.046  -2.057   0.223  1.00  0.00           C  
HETATM   13  N2  UNL     1      -0.157  -1.604   0.594  1.00  0.00           N  
HETATM   14  C12 UNL     1      -0.998  -2.650   0.578  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.374  -2.728   0.859  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.337  -1.800   0.491  1.00  0.00           C  
HETATM   17  N3  UNL     1      -2.853  -0.631  -0.026  1.00  0.00           N  
HETATM   18  C15 UNL     1      -3.852   0.207  -0.354  1.00  0.00           C  
HETATM   19  C16 UNL     1      -3.502   1.430  -0.890  1.00  0.00           C  
HETATM   20  C17 UNL     1      -2.252   2.077  -0.867  1.00  0.00           C  
HETATM   21  N4  UNL     1      -1.014   1.589  -1.028  1.00  0.00           N  
HETATM   22  C18 UNL     1      -5.087  -0.486  -0.019  1.00  0.00           C  
HETATM   23  C19 UNL     1      -6.433   0.072  -0.216  1.00  0.00           C  
HETATM   24  C20 UNL     1      -4.778  -1.670   0.480  1.00  0.00           C  
HETATM   25  C21 UNL     1      -5.701  -2.727   0.961  1.00  0.00           C  
HETATM   26  C22 UNL     1      -5.450  -3.971   0.115  1.00  0.00           C  
HETATM   27  C23 UNL     1      -0.304  -3.818   0.183  1.00  0.00           C  
HETATM   28  C24 UNL     1      -0.804  -5.221   0.029  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.000  -3.415  -0.038  1.00  0.00           C  
HETATM   30  C26 UNL     1       2.320  -3.901  -0.432  1.00  0.00           C  
HETATM   31  O1  UNL     1       2.638  -5.010  -0.900  1.00  0.00           O  
HETATM   32  C27 UNL     1       3.227  -2.770  -0.153  1.00  0.00           C  
HETATM   33  C28 UNL     1       4.020   0.395  -0.473  1.00  0.00           C  
HETATM   34  C29 UNL     1       5.232  -0.051   0.288  1.00  0.00           C  
HETATM   35  C30 UNL     1       6.442   0.713  -0.193  1.00  0.00           C  
HETATM   36  C31 UNL     1       7.644   0.273   0.559  1.00  0.00           C  
HETATM   37  O2  UNL     1       7.776   0.692   1.737  1.00  0.00           O  
HETATM   38  O3  UNL     1       8.569  -0.572  -0.049  1.00  0.00           O  
HETATM   39  C32 UNL     1       3.715   1.851  -0.400  1.00  0.00           C  
HETATM   40  C33 UNL     1       4.159   2.562   0.829  1.00  0.00           C  
HETATM   41  H1  UNL     1      -2.447   5.812   0.880  1.00  0.00           H  
HETATM   42  H2  UNL     1      -4.230   6.032   0.455  1.00  0.00           H  
HETATM   43  H3  UNL     1      -4.272   4.110  -0.885  1.00  0.00           H  
HETATM   44  H4  UNL     1       0.684   5.261  -0.981  1.00  0.00           H  
HETATM   45  H5  UNL     1      -1.035   5.903  -0.958  1.00  0.00           H  
HETATM   46  H6  UNL     1      -0.178   5.360   0.550  1.00  0.00           H  
HETATM   47  H7  UNL     1       1.740   3.500  -1.566  1.00  0.00           H  
HETATM   48  H8  UNL     1      -0.331  -0.555   0.865  1.00  0.00           H  
HETATM   49  H9  UNL     1      -2.774  -3.602   1.410  1.00  0.00           H  
HETATM   50  H10 UNL     1      -4.367   1.935  -1.384  1.00  0.00           H  
HETATM   51  H11 UNL     1      -0.744   0.522  -1.237  1.00  0.00           H  
HETATM   52  H12 UNL     1      -7.153  -0.216   0.579  1.00  0.00           H  
HETATM   53  H13 UNL     1      -6.372   1.177  -0.285  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.780  -0.267  -1.229  1.00  0.00           H  
HETATM   55  H15 UNL     1      -5.470  -2.925   2.016  1.00  0.00           H  
HETATM   56  H16 UNL     1      -6.753  -2.421   0.846  1.00  0.00           H  
HETATM   57  H17 UNL     1      -6.410  -4.364  -0.276  1.00  0.00           H  
HETATM   58  H18 UNL     1      -4.800  -3.744  -0.750  1.00  0.00           H  
HETATM   59  H19 UNL     1      -5.024  -4.789   0.741  1.00  0.00           H  
HETATM   60  H20 UNL     1      -0.293  -5.735  -0.811  1.00  0.00           H  
HETATM   61  H21 UNL     1      -1.889  -5.168  -0.123  1.00  0.00           H  
HETATM   62  H22 UNL     1      -0.616  -5.776   0.958  1.00  0.00           H  
HETATM   63  H23 UNL     1       3.757  -2.985   0.791  1.00  0.00           H  
HETATM   64  H24 UNL     1       3.940  -2.596  -0.994  1.00  0.00           H  
HETATM   65  H25 UNL     1       4.164   0.136  -1.570  1.00  0.00           H  
HETATM   66  H26 UNL     1       5.162   0.022   1.369  1.00  0.00           H  
HETATM   67  H27 UNL     1       5.461  -1.139   0.085  1.00  0.00           H  
HETATM   68  H28 UNL     1       6.292   1.804  -0.139  1.00  0.00           H  
HETATM   69  H29 UNL     1       6.582   0.477  -1.288  1.00  0.00           H  
HETATM   70  H30 UNL     1       8.348  -1.550  -0.274  1.00  0.00           H  
HETATM   71  H31 UNL     1       4.095   2.379  -1.295  1.00  0.00           H  
HETATM   72  H32 UNL     1       4.732   3.474   0.556  1.00  0.00           H  
HETATM   73  H33 UNL     1       3.238   2.963   1.356  1.00  0.00           H  
HETATM   74  H34 UNL     1       4.651   1.944   1.578  1.00  0.00           H  
CONECT    1    2    2   41   42
CONECT    2    3   43
CONECT    3    4    4   20
CONECT    4    5    6
CONECT    5   44   45   46
CONECT    6    7    7   21
CONECT    7    8   47
CONECT    8    9    9   39
CONECT    9   10
CONECT   10   11   11   33
CONECT   11   12   32
CONECT   12   13   29   29
CONECT   13   14   48
CONECT   14   15   27   27
CONECT   15   16   16   49
CONECT   16   17   24
CONECT   17   18   18
CONECT   18   19   22
CONECT   19   20   20   50
CONECT   20   21
CONECT   21   51
CONECT   22   23   24   24
CONECT   23   52   53   54
CONECT   24   25
CONECT   25   26   55   56
CONECT   26   57   58   59
CONECT   27   28   29
CONECT   28   60   61   62
CONECT   29   30
CONECT   30   31   31   32
CONECT   32   63   64
CONECT   33   34   39   65
CONECT   34   35   66   67
CONECT   35   36   68   69
CONECT   36   37   37   38
CONECT   38   70
CONECT   39   40   71
CONECT   40   72   73   74
END

HMDB0031150
     RDKit          3D
Pyrophaeophorbide a
 74 79  0  0  0  0  0  0  0  0999 V2000
   -3.2954    5.4490    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3323    4.3886   -0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    3.4782   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789    3.7985   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    5.2028   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    2.6047   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    2.6590   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    1.8341   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    0.7105    0.2455 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.2924   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830   -1.5877    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456   -2.0569    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -1.6045    0.5943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9983   -2.6501    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741   -2.7284    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3375   -1.7998    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -0.6306   -0.0259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8521    0.2068   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    1.4300   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    2.0766   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    1.5894   -1.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0866   -0.4855   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4333    0.0719   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7776   -1.6705    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007   -2.7266    0.9606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4496   -3.9711    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038   -3.8179    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -5.2212    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -3.4147   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196   -3.9008   -0.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -5.0103   -0.9003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274   -2.7699   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    0.3950   -0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2323   -0.0511    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    0.7127   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    0.2729    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.6915    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5692   -0.5724   -0.0491 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    1.8505   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586    2.5622    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467    5.8119    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2304    6.0322    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2717    4.1102   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    5.2611   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    5.9031   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780    5.3597    0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    3.4997   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3307   -0.5550    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -3.6023    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3675    1.9350   -1.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.5217   -1.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1531   -0.2162    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3717    1.1768   -0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7798   -0.2666   -1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4705   -2.9251    2.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7531   -2.4208    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4101   -4.3638   -0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -3.7436   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0242   -4.7894    0.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -5.7345   -0.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892   -5.1684   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -5.7756    0.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -2.9849    0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401   -2.5956   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642    0.1355   -1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1622    0.0216    1.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4615   -1.1390    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    1.8038   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    0.4767   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3482   -1.5501   -0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    2.3792   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    3.4736    0.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    2.9629    1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    1.9436    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 18 22  1  0
 22 23  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 14 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 10 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 33 39  1  0
 39 40  1  0
 20  3  1  0
 21  6  1  0
 39  8  1  0
 32 11  1  0
 29 12  2  0
 24 16  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  5 44  1  0
  5 45  1  0
  5 46  1  0
  7 47  1  0
 13 48  1  0
 15 49  1  0
 19 50  1  0
 21 51  1  0
 23 52  1  0
 23 53  1  0
 23 54  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 26 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 32 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 35 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 40 73  1  0
 40 74  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄N₄O₃

Average Molecular Weight

534.6481

Monoisotopic Molecular Weight

534.263090974

IUPAC Name

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

Traditional Name

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

CAS Registry Number

24533-72-0

SMILES

[H]\C-1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=C(C)C5=C(N4)\C(CC5=O)=C4\N=C-1C(C)C4CCC(O)=O)/C(CC)=C3C)C(C=C)=C2C

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/h7,12-14,17,21,34,37H,1,8-11H2,2-6H3,(H,39,40)/b23-12-,24-13-,25-12+,26-14-,27-13-,28-14-,32-22+

InChI Key

IEGUQQKIFBYXLG-MFSHSKEJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorins. These are large heterocyclic aromatic ring systems consisting, at the core, of three pyrroles and one pyrroline coupled through four methine linkages.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrapyrroles and derivatives

Sub Class

Chlorins

Direct Parent

Chlorins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	210 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.85	ALOGPS
logP	5.79	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	4.96	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.73 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	156.4 m³·mol⁻¹	ChemAxon
Polarizability	63.07 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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+H]+	247.521	30932474
DeepCCS	[M-H]-	245.644	30932474
DeepCCS	[M-2H]-	279.244	30932474
DeepCCS	[M+Na]+	253.127	30932474
AllCCS	[M+H]+	231.1	32859911
AllCCS	[M+H-H2O]+	229.4	32859911
AllCCS	[M+NH4]+	232.7	32859911
AllCCS	[M+Na]+	233.2	32859911
AllCCS	[M-H]-	227.0	32859911
AllCCS	[M+Na-2H]-	228.1	32859911
AllCCS	[M+HCOO]-	229.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrophaeophorbide a	[H]\C-1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=C(C)C5=C(N4)\C(CC5=O)=C4\N=C-1C(C)C4CCC(O)=O)/C(CC)=C3C)C(C=C)=C2C	5442.3	Standard polar	33892256
Pyrophaeophorbide a	[H]\C-1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=C(C)C5=C(N4)\C(CC5=O)=C4\N=C-1C(C)C4CCC(O)=O)/C(CC)=C3C)C(C=C)=C2C	4340.6	Standard non polar	33892256
Pyrophaeophorbide a	[H]\C-1=C2\N\C(=C([H])/C3=N/C(=C([H])\C4=C(C)C5=C(N4)\C(CC5=O)=C4\N=C-1C(C)C4CCC(O)=O)/C(CC)=C3C)C(C=C)=C2C	5392.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyrophaeophorbide a,1TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	5172.3	Semi standard non polar	33892256
Pyrophaeophorbide a,1TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	5239.1	Semi standard non polar	33892256
Pyrophaeophorbide a,1TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O)C3C	5204.3	Semi standard non polar	33892256
Pyrophaeophorbide a,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	5057.4	Semi standard non polar	33892256
Pyrophaeophorbide a,2TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	4403.5	Standard non polar	33892256
Pyrophaeophorbide a,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	5108.3	Semi standard non polar	33892256
Pyrophaeophorbide a,2TMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	4427.7	Standard non polar	33892256
Pyrophaeophorbide a,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	5163.6	Semi standard non polar	33892256
Pyrophaeophorbide a,2TMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	4445.1	Standard non polar	33892256
Pyrophaeophorbide a,3TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	5012.4	Semi standard non polar	33892256
Pyrophaeophorbide a,3TMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C)C3C	4433.1	Standard non polar	33892256
Pyrophaeophorbide a,1TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5364.2	Semi standard non polar	33892256
Pyrophaeophorbide a,1TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	5401.4	Semi standard non polar	33892256
Pyrophaeophorbide a,1TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C(C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O)C3C	5371.4	Semi standard non polar	33892256
Pyrophaeophorbide a,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C(C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5392.5	Semi standard non polar	33892256
Pyrophaeophorbide a,2TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C(C)(C)C)C(=C5C)C=C4N=C(C=C1[NH]2)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	4770.7	Standard non polar	33892256
Pyrophaeophorbide a,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5416.9	Semi standard non polar	33892256
Pyrophaeophorbide a,2TBDMS,isomer #2	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4[NH]C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	4804.8	Standard non polar	33892256
Pyrophaeophorbide a,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C(C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	5475.0	Semi standard non polar	33892256
Pyrophaeophorbide a,2TBDMS,isomer #3	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C(C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C4CC)C(CCC(=O)O)C3C	4790.5	Standard non polar	33892256
Pyrophaeophorbide a,3TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C(C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	5511.7	Semi standard non polar	33892256
Pyrophaeophorbide a,3TBDMS,isomer #1	C=CC1=C(C)C2=CC3=NC(=C4CC(=O)C5=C4N([Si](C)(C)C(C)(C)C)C(=C5C)C=C4N=C(C=C1N2[Si](C)(C)C(C)(C)C)C(C)=C4CC)C(CCC(=O)O[Si](C)(C)C(C)(C)C)C3C	4934.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrophaeophorbide a GC-MS (Non-derivatized) - 70eV, Positive	splash10-01b9-3000960000-ffb69326963f72ca49d5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrophaeophorbide a GC-MS (1 TMS) - 70eV, Positive	splash10-009f-9000570000-c9ded06c8c7d68def0f6	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrophaeophorbide a GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrophaeophorbide a GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrophaeophorbide a GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrophaeophorbide a GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrophaeophorbide a GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-13	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrophaeophorbide a GC-MS ("Pyrophaeophorbide a,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - Pyrophaeophorbide a 10V, Positive-QTOF	splash10-014r-0000290000-70fac6adb09e34f33f87	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 20V, Positive-QTOF	splash10-00kr-0000950000-d64bf7068886ba4ac07e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 40V, Positive-QTOF	splash10-0adi-2000900000-392345335ad5eee6399f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 10V, Negative-QTOF	splash10-001i-0000190000-4c570bd5b68fcc4bba5e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 20V, Negative-QTOF	splash10-05o9-1000490000-959ae52e44ab39eccf42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 40V, Negative-QTOF	splash10-0a4i-9000510000-922dee955268658bb7b6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 10V, Positive-QTOF	splash10-000i-0000090000-df6188360a18f72c606b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 20V, Positive-QTOF	splash10-000i-0000890000-cda5aa101e193e10d4db	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 40V, Positive-QTOF	splash10-0aba-0000930000-2f3bc313024a74ea1f3b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 10V, Negative-QTOF	splash10-001i-0000090000-250d77be068325fc8ca8	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 20V, Negative-QTOF	splash10-00sr-2000970000-cbed6d2ed3c0ff42dd46	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyrophaeophorbide a 40V, Negative-QTOF	splash10-00di-0000900000-7dbac96804c975c0cc9e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

74849516

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Pyrophaeophorbide a (HMDB0031150)

MOL for HMDB0031150 (Pyrophaeophorbide a)

3D MOL for HMDB0031150 (Pyrophaeophorbide a)

3D SDF for HMDB0031150 (Pyrophaeophorbide a)

3D-SDF for HMDB0031150 (Pyrophaeophorbide a)

PDB for HMDB0031150 (Pyrophaeophorbide a)

3D PDB for HMDB0031150 (Pyrophaeophorbide a)

SMILES for HMDB0031150 (Pyrophaeophorbide a)

INCHI for HMDB0031150 (Pyrophaeophorbide a)

Structure for HMDB0031150 (Pyrophaeophorbide a)

3D Structure for HMDB0031150 (Pyrophaeophorbide a)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra