NP-MRD: Showing NP-Card for Chlorophyll beta (NP0054940)

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Record Information

Version

2.0

Created at

2022-04-28 01:08:20 UTC

Updated at

2022-04-28 01:08:20 UTC

NP-MRD ID

NP0054940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorophyll beta

Description

Chlorophyll b' 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. Based on a literature review very few articles have been published on chlorophyll b'.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282203082D          

 66 72  0  0  1  0            999 V2000
   -3.4622    3.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4654    2.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    2.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1943    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410    4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1522    5.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9772    5.2248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291    6.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930    5.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8010    5.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651    4.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7847    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8203    3.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3091    2.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572    1.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2322    1.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9743    2.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6398    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4524    3.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1081    4.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    3.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023    3.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1272    5.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5192    5.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3551    6.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9862    7.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355    6.6684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3226    7.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591    7.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6649    8.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1748    8.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9911    5.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136    3.8773    0.0000 Mg  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    6.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8942    6.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0512    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5638    7.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640    7.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600    7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    6.7716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916    7.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604    7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8264    7.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8264    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9698    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6843    7.4974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6843    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3987    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1132    7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8277    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    7.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2566    7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678    0.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  2 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 11 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 10 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  1  0  0  0  0
 12 35  1  0  0  0  0
  1 35  1  0  0  0  0
  9 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  1  6  0  0  0
 36 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  1  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  1  0  0  0  0
  4 64  1  0  0  0  0
  3 65  1  0  0  0  0
 65 66  2  0  0  0  0
M  END

     RDKit          3D

136142  0  0  0  0  0  0  0  0999 V2000
  -10.9241    4.1117   -2.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8917    3.9012   -3.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7836    2.9816   -2.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4839    3.2250   -3.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0477    4.4438   -3.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7157    2.1519   -2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5660    1.2697   -2.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8120    1.7488   -2.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0662    1.1096   -1.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0683    0.0278   -0.9309 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0232   -0.3127    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282203082D          

 66 72  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0054940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=C(C=O)C2=CC3=C(C=C)C(C)=C4\C=C5/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=C6N([Mg]N34)\C(=C/C1=N2)C(C)=C6C(=O)[C@H]5C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51+;/m1./s1

> <INCHI_KEY>
NSMUHPMZFPKNMZ-PHJTYWOBSA-M

> <FORMULA>
C55H70MgN4O6

> <MOLECULAR_WEIGHT>
907.492

> <EXACT_MASS>
906.51457769

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
108.81061180508063

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (5S,8S,9S,10Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate

> <ALOGPS_LOGP>
7.88

> <JCHEM_LOGP>
12.0109

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9090578973898085

> <JCHEM_PKA_STRONGEST_BASIC>
7.046158640520498

> <JCHEM_POLAR_SURFACE_AREA>
122.38000000000001

> <JCHEM_REFRACTIVITY>
262.9743000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (5S,8S,9S,10Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      -6.463   5.979   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -6.469   4.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.006   3.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.096   5.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.996   6.449   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.930   7.987   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.884   9.747   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -7.424   9.753   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -7.894  11.219   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.694  11.047   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -10.828  10.006   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -11.135   8.496   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -12.665   8.321   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.731   6.783   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.777   5.023   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0     -11.307   3.557   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      -9.767   3.551   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.228   3.484   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.285   5.014   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.528   5.924   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.178   7.440   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.535   8.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.979   5.824   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.098   7.071   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -13.304   9.722   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -12.169  10.763   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.863  12.273   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -13.041  13.347   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -10.333  12.448   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -9.935  14.006   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -8.324  14.181   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0     -10.574  15.471   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -9.660  16.710   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.917  10.045   0.000  0.00  0.00           C+0
HETATM   35 Mg   UNK     0      -8.799   7.238   0.000  0.00  0.00          Mg+0
HETATM   36  C   UNK     0      -6.645  12.120   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.403  11.210   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.829  11.212   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.652  13.838   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.159  14.568   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.659  14.169   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.842  12.640   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -2.224  14.783   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.859  13.995   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.474  14.765   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.808  13.995   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.808  12.455   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.142  14.765   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.475  13.995   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.809  14.765   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.143  13.995   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.143  12.455   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.476  14.765   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.810  13.995   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      11.144  14.765   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.477  13.995   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.477  12.455   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.811  14.765   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.145  13.995   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      16.478  14.765   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      17.812  13.995   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.146  14.765   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      17.812  12.455   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -2.453   5.226   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.395   2.404   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.927   1.821   0.000  0.00  0.00           C+0
CONECT    1    2    5   35                                                  
CONECT    2    1    3   18                                                  
CONECT    3    2    4   65                                                  
CONECT    4    3    5   64                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11   29                                                  
CONECT   11   10   12   26                                                  
CONECT   12   11   13   35                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17    2                                                       
CONECT   19   17   20   23                                                  
CONECT   20   19   15   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19   24                                                       
CONECT   24   23                                                            
CONECT   25   13   26   34                                                  
CONECT   26   25   11   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   10   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   25                                                            
CONECT   35   12    1                                                       
CONECT   36    9   37   39                                                  
CONECT   37   36    7   38                                                  
CONECT   38   37                                                            
CONECT   39   36   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
CONECT   64    4                                                            
CONECT   65    3   66                                                       
CONECT   66   65                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₇₀MgN₄O₆

Average Mass

907.4920 Da

Monoisotopic Mass

906.51458 Da

IUPAC Name

methyl (5S,8S,9S,10Z)-14-ethenyl-19-ethyl-18-formyl-9,13,25-trimethyl-4-oxo-8-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-1,24,26,27-tetraaza-23-magnesaheptacyclo[10.10.2.1^{3,22}.1^{7,10}.1^{17,20}.0^{2,6}.0^{15,24}]heptacosa-2(6),3(25),7(27),10,12,14,16,18,20(26),21-decaene-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1=C(C=O)C2=CC3=C(C=C)C(C)=C4\C=C5/N=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]5C)C5=C6N([Mg]N34)\C(=C/C1=N2)C(C)=C6C(=O)[C@H]5C(=O)OC

InChI Identifier

InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-43-36(9)40(23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4)52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)28-46-39(13-2)41(30-60)47(57-46)29-45(38)56-42;/h12,25,27-33,36,40,51H,1,13-24,26H2,2-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+;/t32-,33-,36+,40+,51+;/m1./s1

InChI Key

NSMUHPMZFPKNMZ-PHJTYWOBSA-M

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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

Substituents

Metallotetrapyrrole skeleton
Chlorin
Phorbine skeleton
Diterpenoid
Aryl alkyl ketone
Aryl ketone
Aryl-aldehyde
Fatty acid ester
Fatty acyl
1,3-dicarbonyl compound
Substituted pyrrole
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Pyrrole
Ketone
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aldehyde
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	7.88	ALOGPS
logP	12.01	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	7.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	122.38 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	262.97 m³·mol⁻¹	ChemAxon
Polarizability	108.81 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00053043

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122706609

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chlorophyll beta (NP0054940)

MOL for NP0054940 (Chlorophyll beta)

3D MOL for NP0054940 (Chlorophyll beta)

3D SDF for NP0054940 (Chlorophyll beta)

3D-SDF for NP0054940 (Chlorophyll beta)

PDB for NP0054940 (Chlorophyll beta)

3D PDB for NP0054940 (Chlorophyll beta)

SMILES for NP0054940 (Chlorophyll beta)

INCHI for NP0054940 (Chlorophyll beta)

Structure for NP0054940 (Chlorophyll beta)

3D Structure for NP0054940 (Chlorophyll beta)