Mrv0541 02241205052D          

 48 48  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    0.8839    0.0000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    1.7679    0.0000    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.5089    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.2393   -5.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -5.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6671   -5.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209   -4.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864   -4.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -4.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -3.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7553   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -3.6413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0874   -3.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0248   -3.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375   -4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9101   -5.0703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3505   -5.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1501   -5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845   -6.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585   -5.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1929   -6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9668   -6.0479    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.0534   -7.1467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2038   -4.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015   -4.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8300   -6.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4183   -7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2133   -7.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4201   -6.2648    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8016   -7.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156   -7.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812   -6.5906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -7.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461   -6.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4335   -5.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -5.1617    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.9869   -7.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -8.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8101   -7.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505   -8.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   -9.3122    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.0749   -8.5494    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8841   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4115   -1.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 18 17  1  4  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 19 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
  7 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 34 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 12 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  CHG  8   1   1   2   1   3   1   4   2  23  -1  30  -1  37  -1  42  -1
M  CHG  1  43  -1
M  END
> <DATABASE_ID>
T3D1188

> <DATABASE_NAME>
t3db

> <SMILES>
[H+].[H+].[H+].[Mg++].CCC1=C(C)C2=CC3=NC(=CC4=NC(C(CCC([O-])=O)C4C)=C(CC([O-])=O)C4=NC(C=C1[N-]2)=C(C)C4=C([O-])[O-])C(C)=C3C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O6.Mg/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);/q;+2/p-2

> <INCHI_KEY>
UVOXKYYHMDAWNK-UHFFFAOYSA-L

> <FORMULA>
C34H34MgN4O6

> <MOLECULAR_WEIGHT>
618.962

> <EXACT_MASS>
618.232876738

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
63.58935247165745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion trihydrogen 9-(2-carboxylatoethyl)-7-(carboxylatomethyl)-5-(dioxidomethylidene)-15-ethenyl-20-ethyl-4,10,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,6(24),7,11(23),12,14,16(22),17,19-decaen-21-ide

> <ALOGPS_LOGP>
5.14

> <JCHEM_LOGP>
-4.852334208283422

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9672366531841186

> <JCHEM_PKA_STRONGEST_ACIDIC>
-14.75217240598046

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000897070752

> <JCHEM_POLAR_SURFACE_AREA>
172.69

> <JCHEM_REFRACTIVITY>
226.6081

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion trihydrogen 9-(2-carboxylatoethyl)-7-(carboxylatomethyl)-5-(dioxidomethylidene)-15-ethenyl-20-ethyl-4,10,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,6(24),7,11(23),12,14,16(22),17,19-decaen-21-ide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1188

> <NAME>
Chlorophyllin

> <CAS>
11006-34-1

> <SYNONYMS>
Chlorophyllin a

> <TYPES>
Organic Compound; Aromatic Hydrocarbon; Copper Compound; Organometallic; Food Toxin; Synthetic Compound

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