Mrv0541 02241222492D          

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M  END
> <DATABASE_ID>
YMDB00987

> <DATABASE_NAME>
YMDB

> <SMILES>
CC1=C(CCC(O)=O)C2=N\C1=C/C1=C(C)C(C=C)=C3\C=C4/N=C(C=C5N([Fe]N13)C(=C2)C(CCC(O)=O)=C5C)C(C=C)=C4C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15?,29-14-,30-15?,31-16?,32-16?;

> <INCHI_KEY>
KABFMIBPWCXCRK-JXVNNAFUSA-L

> <FORMULA>
C34H32FeN4O4

> <MOLECULAR_WEIGHT>
616.487

> <EXACT_MASS>
616.177297665

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51726584040702

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(12Z)-20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
8.067757694939885

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.224056667739481

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6557588220715034

> <JCHEM_PKA_STRONGEST_BASIC>
2.8450848259624517

> <JCHEM_POLAR_SURFACE_AREA>
110.24000000000001

> <JCHEM_REFRACTIVITY>
165.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(12Z)-20-(2-carboxyethyl)-10,15-diethenyl-5,9,14,19-tetramethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1,3(25),4,6,8,10,12,14,16(24),17,19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00987

> <GENERIC_NAME>
Protoheme IX

> <SYNONYMS>
(protoporphyrinato)iron; [3,7,12,17-tetramethyl-8,13-divinylporphyrin-2,18-dipropanoato(2-)]iron(II); [Fe(ppIX)]; Fe(ppIX); Ferroheme; Ferroheme b; Ferroprotoheme; Ferroprotoporphyrin; Ferroprotoporphyrin IX; Ferrous protoheme; Ferrous protoheme IX; haem; Hem; heme; heme b; hemeb; Iron protoporphyrin; Iron protoporphyrin IX; Iron(II) protoporphyrin IX; Protoferroheme; Protohaem; Protoheme; Protoheme IX; Protoheme IX (VAN); Reduced hematin

$$$$