Mrv0541 02241222022D
43 50 0 0 0 0 999 V2000
-3.4660 -0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 -0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7146 0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3490 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1230 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 1.2176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5313 0.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9151 0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3945 1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8150 3.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 3.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0798 4.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6958 4.8612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 4.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4486 2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6519 1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5893 1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0020 0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 0.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 0.8150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1962 0.4311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7146 -0.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3490 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9151 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 0.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Fe 0 2 0 0 0 0 0 0 0 0 0 0
-1.4746 -0.0457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 -0.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 -1.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 -1.9151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -1.4746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6802 -2.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 -1.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -2.7684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 -3.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4311 -4.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -2.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9760 -3.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 1.4746 0.0000 N 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 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
3 9 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
12 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
23 26 2 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
22 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
9 31 1 0 0 0 0
31 32 1 0 0 0 0
2 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
30 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
28 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
38 41 2 0 0 0 0
34 41 1 0 0 0 0
41 42 1 0 0 0 0
30 43 1 0 0 0 0
11 43 1 0 0 0 0
20 43 1 0 0 0 0
M CHG 1 30 2
M RAD 2 29 2 35 2
M END
> <DATABASE_ID>
YMDB00041
> <DATABASE_NAME>
YMDB
> <SMILES>
CC1=C(CCC(O)=O)C2=CC3=C(CCC(O)=O)C(C)=C4C=C5C(C=C)=C(C)C6=[N]5[Fe++]5(N2C1=CC1=[N]5C(=C6)C(C=C)=C1C)N34
> <INCHI_IDENTIFIER>
InChI=1S/C34H32N4O4.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,(H,39,40)(H,41,42);/q-2;+4
> <INCHI_KEY>
RJNYXPJELPLPLJ-UHFFFAOYSA-N
> <FORMULA>
C34H32FeN4O4
> <MOLECULAR_WEIGHT>
616.487
> <EXACT_MASS>
616.177297665
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_AVERAGE_POLARIZABILITY>
69.91870062807914
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <ALOGPS_LOGP>
2.00
> <ALOGPS_LOGS>
-5.75
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_POLAR_SURFACE_AREA>
121.19
> <JCHEM_REFRACTIVITY>
176.18550000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.24e-03 g/l
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00041
> <GENERIC_NAME>
Heme
> <SYNONYMS>
(protoporphyrinato)iron; Ferroheme; Ferroheme b; Ferroprotoheme; Ferroprotoporphyrin; Ferroprotoporphyrin IX; Ferrous protoheme; Ferrous protoheme IX; Haem; Hem; Heme; Iron protoporphyrin; Iron protoporphyrin IX; Iron(II) protoporphyrin IX; Protoferroheme; Protohaem; Protoheme; Protoheme IX; Reduced hematin
$$$$