Np mrd loader

Showing NP-Card for monovinyl protochlorophyllide a (NP0334368)

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Record Information
Version2.0
Created at2024-09-09 23:21:51 UTC
Updated at2024-09-09 23:21:52 UTC
NP-MRD IDNP0334368
Secondary Accession NumbersNone
Natural Product Identification
Common Namemonovinyl protochlorophyllide a
Description Monovinyl protochlorophyllide a is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Monovinyl protochlorophyllide a can be found in a number of food items such as chinese cinnamon, rambutan, cloud ear fungus, and chanterelle, which makes monovinyl protochlorophyllide a a potential biomarker for the consumption of these food products.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0334368 (monovinyl protochlorophyllide a)


  Mrv2104 05252301542D          

 48 52  0  0  0  0            999 V2000
   10.4909   -1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -5.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0214   -4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -5.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0913   -2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -4.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -1.1451    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.7593   -2.9856    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -2.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573    2.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874    3.4162    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4766   -1.0102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0788    1.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677    4.2212    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    7.9061    0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -3.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -4.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 44  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 28  1  0  0  0  0
 12 46  1  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 13 47  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  2  0  0  0  0
 14 48  1  0  0  0  0
 14 25  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 29  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 32  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  2  0  0  0  0
 25 39  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 40  2  0  0  0  0
 28 41  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  2  0  0  0  0
 34 42  1  0  0  0  0
 35 43  2  0  0  0  0
 35 44  1  0  0  0  0
M  CHG  5  36  -1  37  -1  41  -1  42  -1  45   2
M  END
Download

3D MOL for NP0334368 (monovinyl protochlorophyllide a)

Download
3D SDF for NP0334368 (monovinyl protochlorophyllide a)

  Mrv2104 05252301542D          

 48 52  0  0  0  0            999 V2000
   10.4909   -1.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -5.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4640    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0214   -4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    1.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1237   -2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8182   -1.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -5.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6397    1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    2.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5012    0.1869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0913   -2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -3.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4143   -4.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0682   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6055   -4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0859   -0.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5093   -3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4604    0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752   -2.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3493   -1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007   -3.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    2.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -0.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5721   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282    0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -1.1451    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.7593   -2.9856    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.1622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -2.0841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3573    2.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7874    3.4162    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4766   -1.0102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0788    1.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209    0.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9677    4.2212    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    7.9061    0.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101   -3.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550   -4.0535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 44  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 28  1  0  0  0  0
 12 46  1  0  0  0  0
 12 22  2  0  0  0  0
 12 24  1  0  0  0  0
 13 47  1  0  0  0  0
 13 23  1  0  0  0  0
 13 26  2  0  0  0  0
 14 48  1  0  0  0  0
 14 25  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 22  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  2  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 29  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 32  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  2  0  0  0  0
 25 39  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 28 40  2  0  0  0  0
 28 41  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  2  0  0  0  0
 34 42  1  0  0  0  0
 35 43  2  0  0  0  0
 35 44  1  0  0  0  0
M  CHG  5  36  -1  37  -1  41  -1  42  -1  45   2
M  END
> <DATABASE_ID>
NP0334368

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Mg++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(/C(CCC([O-])=O)=C3C)=C3\C4=N\C(=C([H])/C5=C(CC)C(C)=C-1[N-]5)\C(C)=C4C([O-])=C3C(=O)OC)C(C)=C2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C35H34N4O5.Mg/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;/h8,12-14H,1,9-11H2,2-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-4/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;

> <INCHI_KEY>
CHKPYPFKOKWPNZ-UAVVDGTISA-J

> <FORMULA>
C35H30MgN4O5

> <MOLECULAR_WEIGHT>
610.954

> <EXACT_MASS>
610.20775894

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
65.10548779958448

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) 22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-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-1,3,5(26),6,8,10,12,14,16,18,20(23),21-dodecaene-24,25-diid-4-olate

> <JCHEM_LOGP>
8.381677540539343

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.338843991306003

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.803535397224987

> <JCHEM_PKA_STRONGEST_BASIC>
4.396687322880667

> <JCHEM_POLAR_SURFACE_AREA>
141.04999999999998

> <JCHEM_REFRACTIVITY>
192.2377

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) 22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-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-1,3,5(26),6,8,10,12,14,16,18,20(23),21-dodecaene-24,25-diid-4-olate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334368 (monovinyl protochlorophyllide a)
Download
PDB for NP0334368 (monovinyl protochlorophyllide a)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      19.583  -2.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.580 -10.704   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.666   0.218   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.973  -8.787   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.945   3.572   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.831  -5.574   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.600   2.610   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.327  -3.066   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.689  -9.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.661   2.911   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.997   4.414   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.002   0.349   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.104  -5.123   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.632  -6.225   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.623  -0.915   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.840  -7.744   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.304   2.172   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.075  -4.666   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.927  -2.425   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.330  -8.048   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.794   1.868   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.094  -0.738   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.017  -6.215   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.059   0.830   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.540  -5.138   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.585  -3.180   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.575  -6.706   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.467   4.874   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.071  -3.126   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.531  -1.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.065  -0.634   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.617   0.339   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.535  -2.647   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.163  -1.882   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.586   0.829   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      14.452  -2.138   0.000  0.00  0.00           N-1
HETATM   37  N   UNK     0      12.617  -5.573   0.000  0.00  0.00           N-1
HETATM   38  N   UNK     0      11.017  -0.303   0.000  0.00  0.00           N+0
HETATM   39  N   UNK     0       9.443  -3.890   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      11.867   4.233   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.803   6.377   0.000  0.00  0.00           O-1
HETATM   42  O   UNK     0       4.623  -1.886   0.000  0.00  0.00           O-1
HETATM   43  O   UNK     0       7.614   1.976   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.079   1.146   0.000  0.00  0.00           O+0
HETATM   45 Mg   UNK     0      11.140   7.880   0.000  0.00  0.00          Mg+2
HETATM   46  H   UNK     0      14.758   1.691   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      16.446  -5.879   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       8.876  -7.567   0.000  0.00  0.00           H+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   15                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   18                                                            
CONECT    7   44                                                            
CONECT    8    1   19                                                       
CONECT    9    2   20                                                       
CONECT   10   11   21                                                       
CONECT   11   10   28                                                       
CONECT   12   46   22   24                                                  
CONECT   13   47   23   26                                                  
CONECT   14   48   25   27                                                  
CONECT   15    3   19   22                                                  
CONECT   16    4   20   23                                                  
CONECT   17    5   21   24                                                  
CONECT   18    6   25   29                                                  
CONECT   19    8   15   26                                                  
CONECT   20    9   16   27                                                  
CONECT   21   10   17   32                                                  
CONECT   22   12   15   36                                                  
CONECT   23   13   16   37                                                  
CONECT   24   12   17   38                                                  
CONECT   25   14   18   39                                                  
CONECT   26   13   19   36                                                  
CONECT   27   14   20   37                                                  
CONECT   28   11   40   41                                                  
CONECT   29   18   33   34                                                  
CONECT   30   31   32   33                                                  
CONECT   31   30   34   35                                                  
CONECT   32   21   30   38                                                  
CONECT   33   29   30   39                                                  
CONECT   34   29   31   42                                                  
CONECT   35   31   43   44                                                  
CONECT   36   22   26                                                       
CONECT   37   23   27                                                       
CONECT   38   24   32                                                       
CONECT   39   25   33                                                       
CONECT   40   28                                                            
CONECT   41   28                                                            
CONECT   42   34                                                            
CONECT   43   35                                                            
CONECT   44    7   35                                                       
CONECT   46   12                                                            
CONECT   47   13                                                            
CONECT   48   14                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

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3D PDB for NP0334368 (monovinyl protochlorophyllide a)
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SMILES for NP0334368 (monovinyl protochlorophyllide a)
[Mg++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(/C(CCC([O-])=O)=C3C)=C3\C4=N\C(=C([H])/C5=C(CC)C(C)=C-1[N-]5)\C(C)=C4C([O-])=C3C(=O)OC)C(C)=C2C=C
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INCHI for NP0334368 (monovinyl protochlorophyllide a)
InChI=1S/C35H34N4O5.Mg/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;/h8,12-14H,1,9-11H2,2-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-4/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;
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View in JSmol
SynonymsNot Available
Chemical FormulaC35H30MgN4O5
Average Mass610.9540 Da
Monoisotopic Mass610.20776 Da
IUPAC Namemagnesium(2+) 22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-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-1,3,5(26),6,8,10,12,14,16,18,20(23),21-dodecaene-24,25-diid-4-olate
Traditional Namemagnesium(2+) 22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-3-(methoxycarbonyl)-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-1,3,5(26),6,8,10,12,14,16,18,20(23),21-dodecaene-24,25-diid-4-olate
CAS Registry NumberNot Available
SMILES
[Mg++].[H]\C-1=C2\[N-]\C(=C([H])/C3=N/C(/C(CCC([O-])=O)=C3C)=C3\C4=N\C(=C([H])/C5=C(CC)C(C)=C-1[N-]5)\C(C)=C4C([O-])=C3C(=O)OC)C(C)=C2C=C
InChI Identifier
InChI=1S/C35H34N4O5.Mg/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;/h8,12-14H,1,9-11H2,2-7H3,(H4,36,37,38,39,40,41,42,43);/q;+2/p-4/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;
InChI KeyCHKPYPFKOKWPNZ-UAVVDGTISA-J
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as metallotetrapyrroles. These are polycyclic compounds containing a tetrapyrrole skeleton combined with a metal atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTetrapyrroles and derivatives  
Sub ClassMetallotetrapyrroles  
Direct ParentMetallotetrapyrroles  
Alternative Parents
Substituents
  • Metallotetrapyrrole skeleton
    • 

  • Diterpenoid
    • 

  • Fatty acid ester
    • 

  • Fatty acyl
    • 

  • Substituted pyrrole
    • 

  • Dicarboxylic acid or derivatives
    • 

  • Heteroaromatic compound
    • 

  • Vinylogous acid
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Enoate ester
    • 

  • Methyl ester
    • 

  • Secondary ketimine
    • 

  • Pyrroline
    • 

  • Azomethine
    • 

  • Ketimine
    • 

  • Carboxylic acid salt
    • 

  • Carboxylic acid ester
    • 

  • Azacycle
    • 

  • Carbene-type 1,3-dipolar compound
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Imine
    • 

  • Organic anion
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.38ChemAxon
pKa (Strongest Acidic)3.8ChemAxon
pKa (Strongest Basic)4.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area141.05 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity192.24 m³·mol⁻¹ChemAxon
Polarizability65.11 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Yamasato A, Tanaka R, Tanaka A: Loss of the N-terminal domain of chlorophyllide a oxygenase induces photodamage during greening of Arabidopsis seedlings. BMC Plant Biol. 2008 Jun 12;8:64. doi: 10.1186/1471-2229-8-64. [PubMed:18549471  ]