Mrv0541 02241222482D
63 70 0 0 0 0 999 V2000
-1.6487 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 1.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0871 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6696 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -2.0871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7096 -1.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 -0.7096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0661 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8557 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 -0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6535 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 -2.0453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 -4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 -3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 -4.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8348 0.8557 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1911 -0.2941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 -1.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2014 -1.3044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0244 1.4609 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8213 1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0348 2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4151 2.1015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8317 2.6847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 3.4816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4610 2.0453 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4714 3.0557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 4.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 3.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4817 4.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.8702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 2.8703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 3.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7254 4.1078 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4400 2.0453 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0234 2.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8910 1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8911 0.0319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 0.7463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1286 0.7463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 1.4609 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6496 2.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0662 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8630 -1.6744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4933 -3.0548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0765 -2.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8734 -2.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6745 -2.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 -4.4360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0911 -3.4256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 -4.8059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3047 -4.2225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 Fe 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
29 1 1 0 0 0 0
12 1 2 0 0 0 0
2 3 1 0 0 0 0
23 2 2 0 0 0 0
45 2 1 0 0 0 0
3 4 2 0 0 0 0
4 13 1 0 0 0 0
36 4 1 0 0 0 0
5 6 2 0 0 0 0
13 5 1 0 0 0 0
51 5 1 0 0 0 0
6 7 1 0 0 0 0
7 14 2 0 0 0 0
7 53 1 0 0 0 0
8 9 2 0 0 0 0
19 8 1 0 0 0 0
14 8 1 0 0 0 0
10 9 1 0 0 0 0
15 10 1 0 0 0 0
16 10 2 0 0 0 0
11 12 1 0 0 0 0
15 11 1 0 0 0 0
24 11 2 0 0 0 0
45 29 1 0 0 0 0
36 51 1 0 0 0 0
53 19 2 0 0 0 0
24 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
19 58 1 0 0 0 0
21 20 1 0 0 0 0
21 22 2 0 0 0 0
25 27 1 0 0 0 0
27 26 2 0 0 0 0
27 28 1 0 0 0 0
24 25 1 0 0 0 0
30 31 1 0 0 0 0
31 33 1 0 0 0 0
33 32 1 0 0 0 0
33 34 2 0 0 0 0
35 37 1 0 0 0 0
36 35 1 1 0 0 0
37 39 1 0 0 0 0
39 38 1 0 0 0 0
39 40 2 0 0 0 0
29 30 1 1 0 0 0
45 41 1 6 0 0 0
41 43 1 0 0 0 0
43 42 1 0 0 0 0
43 44 2 0 0 0 0
45 46 1 0 0 0 0
51 47 1 6 0 0 0
47 49 1 0 0 0 0
49 48 1 0 0 0 0
49 50 2 0 0 0 0
51 52 1 0 0 0 0
54 56 1 0 0 0 0
56 55 1 0 0 0 0
56 57 2 0 0 0 0
58 60 1 0 0 0 0
62 59 2 0 0 0 0
60 62 1 0 0 0 0
62 61 1 0 0 0 0
53 54 1 0 0 0 0
15 63 1 0 0 0 0
13 63 1 0 0 0 0
23 63 8 0 0 0 0
14 63 8 0 0 0 0
M STY 2 1 DAT 2 DAT
M SAL 1 2 23 63
M SDT 1 MRV_COORDINATE_BOND_TYPE
M SDD 1 0.0000 0.0000 DR ALL 0 0
M SED 1 69
M SAL 2 2 14 63
M SDT 2 MRV_COORDINATE_BOND_TYPE
M SDD 2 0.0000 0.0000 DR ALL 0 0
M SED 2 70
M END
> <DATABASE_ID>
YMDB00968
> <DATABASE_NAME>
YMDB
> <SMILES>
C[C@]1(CC(O)=O)[C@H](CCC(O)=O)\C2=C\C3=C(CC(O)=O)C(CCC(O)=O)=C4\C=C5/N=C(/C=C6\N([Fe]N34)\C(=C/C1=N2)[C@@H](CCC(O)=O)[C@]6(C)CC(O)=O)C(CC(O)=O)=C5CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-2/t23-,24-,41+,42+;/m1./s1
> <INCHI_KEY>
DLKSSIHHLYNIKN-QIISWYHFSA-L
> <FORMULA>
C42H44FeN4O16
> <MOLECULAR_WEIGHT>
916.661
> <EXACT_MASS>
916.210173513
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(4S,5S,9S,10S,11Z,16Z)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,6(25),7,11,13(24),14,16,18-nonaen-4-yl]propanoic acid
> <ALOGPS_LOGP>
1.07
> <ALOGPS_LOGS>
-3.85
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7940590963612455
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.28e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(4S,5S,9S,10S,11Z,16Z)-9,15,19-tris(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,23,24,25-tetraaza-22-ferrahexacyclo[9.9.3.1³,⁶.1¹³,¹⁶.0⁸,²³.0¹⁸,²¹]pentacosa-1(20),2,6(25),7,11,13(24),14,16,18-nonaen-4-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00968
> <GENERIC_NAME>
Siroheme
> <SYNONYMS>
sirohaem; Siroheme
$$$$