MiMeDB: Showing metabocard for Pheophorbide a (MMDBc0000803)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-12-10 22:03:22 UTC

Update Date

2022-08-31 06:16:25 UTC

Metabolite ID

MMDBc0000803

Metabolite Identification

Common Name

Pheophorbide a

Description

pheophorbide 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 a significant number of articles have been published on pheophorbide a.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305301923492D          

 44 49  0  0  0  0            999 V2000
   -1.6480    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -0.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -0.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    0.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -2.8856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0232   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -4.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.0469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4393   -2.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -4.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -4.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -4.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8205   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 15  1  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
 24  2  1  0  0  0  0
 20  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
 12  5  2  0  0  0  0
 23  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 28  2  0  0  0  0
 29  8  1  0  0  0  0
 13  8  1  0  0  0  0
  9 28  1  0  0  0  0
 14  9  2  0  0  0  0
 37  9  1  0  0  0  0
 10 11  2  0  0  0  0
 14 10  1  0  0  0  0
 43 10  1  0  0  0  0
 20 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  2  0  0  0  0
 17 27  1  0  0  0  0
 18 29  2  0  0  0  0
 18 19  1  0  0  0  0
 43 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  1  6  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 39 38  1  0  0  0  0
 37 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 40 41  2  0  0  0  0
 43 44  1  6  0  0  0
M  END


  Mrv1652305301923492D          

 44 49  0  0  0  0            999 V2000
   -1.6480    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7088   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -0.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0653   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    0.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563   -0.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -0.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    1.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341    0.8539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    1.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470    1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -2.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480   -2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6606   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -2.8856    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0232   -3.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1983   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141   -4.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -2.0469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4393   -2.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -4.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -4.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -4.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.4625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8205   -1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 15  1  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
 24  2  1  0  0  0  0
 20  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4 12  1  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
 12  5  2  0  0  0  0
 23  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 28  2  0  0  0  0
 29  8  1  0  0  0  0
 13  8  1  0  0  0  0
  9 28  1  0  0  0  0
 14  9  2  0  0  0  0
 37  9  1  0  0  0  0
 10 11  2  0  0  0  0
 14 10  1  0  0  0  0
 43 10  1  0  0  0  0
 20 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  2  0  0  0  0
 17 27  1  0  0  0  0
 18 29  2  0  0  0  0
 18 19  1  0  0  0  0
 43 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 34  1  6  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 39 38  1  0  0  0  0
 37 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 42  1  0  0  0  0
 40 41  2  0  0  0  0
 43 44  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000803

> <DATABASE_NAME>
MIME

> <SMILES>
CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1

> <INCHI_KEY>
NSFSLUUZQIAOOX-QEWKCGBTSA-N

> <FORMULA>
C35H36N4O5

> <MOLECULAR_WEIGHT>
592.696

> <EXACT_MASS>
592.268570275

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63964991545411

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.519428973464704

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7441587530268623

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7650024120395367

> <JCHEM_PKA_STRONGEST_BASIC>
6.777127027458991

> <JCHEM_POLAR_SURFACE_AREA>
138.03

> <JCHEM_REFRACTIVITY>
167.465

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-19         0                                  
HETATM    1  C   UNK     0      -3.076   1.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.323   3.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.001   3.892   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.365   3.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.118   1.321   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.897  -0.003   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.118  -1.328   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.365  -3.120   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.323  -3.120   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.076  -1.328   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.855  -0.003   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.598   1.594   0.000  0.00  0.00           N+0
HETATM   13  N   UNK     0       1.598  -1.600   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      -1.557  -1.600   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -3.777   2.724   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.265   3.122   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.728   3.814   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.858  -2.730   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.345  -3.129   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.687   3.814   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.085   5.302   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.573   5.701   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.858   2.724   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -1.557   1.594   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.345   3.122   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.434   2.033   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.127   5.302   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.001  -3.899   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.728  -3.821   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.330  -5.386   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.100  -6.720   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.400  -5.386   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.910  -6.720   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.370  -6.720   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.400  -8.054   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.940  -8.054   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.687  -3.821   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.687  -5.361   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.020  -6.131   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.020  -7.671   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.687  -8.441   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -5.354  -8.441   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.777  -2.730   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.265  -3.129   0.000  0.00  0.00           C+0
CONECT    1   24   15   11                                                  
CONECT    2    3   24   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3   12   17                                                  
CONECT    5    6   12   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6   13   18                                                  
CONECT    8   28   29   13                                                  
CONECT    9   28   14   37                                                  
CONECT   10   11   14   43                                                  
CONECT   11    1   10                                                       
CONECT   12    4    5                                                       
CONECT   13    7    8                                                       
CONECT   14    9   10                                                       
CONECT   15    1   20   16                                                  
CONECT   16   15                                                            
CONECT   17    4   23   27                                                  
CONECT   18    7   29   19                                                  
CONECT   19   18                                                            
CONECT   20    2   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23    5   17   25                                                  
CONECT   24    1    2                                                       
CONECT   25   23   26                                                       
CONECT   26   25                                                            
CONECT   27   17                                                            
CONECT   28    8    9   32                                                  
CONECT   29    8   18   30                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   28   30   34                                                  
CONECT   33   34                                                            
CONECT   34   32   33   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37    9   43   38                                                  
CONECT   38   39   37                                                       
CONECT   39   38   40                                                       
CONECT   40   39   42   41                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   10   37   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

Synonyms

Value	Source
(3S,4S,21R)-9-Ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoic acid	ChEBI
3-[(3S,4S,21R)-14-Ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoic acid	ChEBI
3-[(3S,4S,21R)-9-Ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl]propanoic acid	ChEBI
Phaeophorbid a	ChEBI
Phaeophorbid-a	ChEBI
(3S,4S,21R)-9-Ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-3-phorbinepropanoate	Generator
3-[(3S,4S,21R)-14-Ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxo-9-vinylphorbin-3-yl]propanoate	Generator
3-[(3S,4S,21R)-9-Ethenyl-14-ethyl-21-(methoxycarbonyl)-4,8,13,18-tetramethyl-20-oxophorbin-3-yl]propanoate	Generator

Molecular Formula

C₃₅H₃₆N₄O₅

Average Mass

592.696

Monoisotopic Mass

592.268570275

IUPAC Name

3-[(3R,21S,22S)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-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(23),2(6),5(26),8,10(25),11,13,15,17,19-decaen-22-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C)\C2=C\C3=C(C=C)C(C)=C(N3)\C=C3/N=C([C@@H](CCC(O)=O)[C@@H]3C)C3=C4N\C(=C/C1=N2)C(C)=C4C(=O)[C@@H]3C(=O)OC

InChI Identifier

InChI=1S/C35H36N4O5/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22/h8,12-14,17,21,31,36,39H,1,9-11H2,2-7H3,(H,40,41)/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-/t17-,21-,31+/m0/s1

InChI Key

NSFSLUUZQIAOOX-QEWKCGBTSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.53	ALOGPS
logP	4.52	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.77	ChemAxon
pKa (Strongest Basic)	6.78	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.03 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	167.46 m³·mol⁻¹	ChemAxon
Polarizability	67.64 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human	Indirect association between microbiota composition and metabolites measured in host biospecimen
Bacteria	Bacteroidetes	1	Human feces	Indirect association between microbiota composition and metabolites measured in host biospecimen

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00048505

Chemspider ID

10343120

KEGG Compound ID

C18021

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pheophorbide_A

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

38257

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for Pheophorbide a (MMDBc0000803)

MOL for #<Metabolite:0x00007fd1084045f8>

3D MOL for #<Metabolite:0x00007fd1084045f8>

3D SDF for #<Metabolite:0x00007fd1084045f8>

3D-SDF for #<Metabolite:0x00007fd1084045f8>

PDB for #<Metabolite:0x00007fd1084045f8>

3D PDB for #<Metabolite:0x00007fd1084045f8>

SMILES for #<Metabolite:0x00007fd1084045f8>

INCHI for #<Metabolite:0x00007fd1084045f8>

Structure for #<Metabolite:0x00007fd1084045f8>

3D Structure for #<Metabolite:0x00007fd1084045f8>