Mrv0541 02241220312D          

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M  END
> <DATABASE_ID>
FDB017968

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=C(C)C2=[N]3C1=CC1=C(C)C4=C5N1[Mg]31N3C(=CC6=[N]1C(C(CCC(=O)OC\C=C(\C)CCCC(C)CCCC(C)CCCC(C)C)C6C)=C5C(C(=O)OC)C4=O)C(C)=C(C=C)C3=C2

> <INCHI_IDENTIFIER>
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h13,26,28-33,37,41,51H,1,14-25,27H2,2-12H3,(H-,56,57,58,59,61);/q-1;+2/p-1/b34-26-;

> <INCHI_KEY>
ATNHDLDRLWWWCB-NOEFFRSSSA-M

> <FORMULA>
C55H72MgN4O5

> <MOLECULAR_WEIGHT>
893.489

> <EXACT_MASS>
892.535313332

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
109.65049227917083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
2.59

> <ALOGPS_LOGS>
-6.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
116.26

> <JCHEM_REFRACTIVITY>
271.8139000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-04 g/l

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017968

> <GENERIC_NAME>
Chlorophyll a

$$$$