Showing NP-Card for Siroheme (NP0055050)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 01:12:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 01:12:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0055050 | |||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Siroheme | |||||||||||||||||||||||||||||||||||||||||||||
| Description | Siroheme is found in Arabidopsis thaliana. | |||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0055050 (Siroheme)
Mrv1652304282203122D
63 70 0 0 1 0 999 V2000
-0.5397 2.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5934 1.8003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1729 1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 2.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 3.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 4.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 4.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6236 4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 3.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 2.1749 0.0000 Fe 0 0 1 0 0 0 0 0 0 0 0 0
3.6496 2.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8896 1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9433 2.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 2.8551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7643 3.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 4.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 5.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 3.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2979 1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4374 2.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9323 0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -0.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7263 -0.5397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5231 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 0.7003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5783 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -1.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -1.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 -0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9900 -1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 -1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 -0.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 5.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 6.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 6.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 6.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 7.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 5.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1516 4.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 6.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 0.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3513 2.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 3.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 3.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0949 4.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
5 6 2 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
9 10 2 0 0 0 0
10 11 1 0 0 0 0
7 11 1 0 0 0 0
12 11 1 6 0 0 0
4 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 13 1 1 0 0 0
17 18 1 0 0 0 0
10 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
14 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
3 33 1 0 0 0 0
32 34 1 0 0 0 0
12 34 1 0 0 0 0
29 34 1 0 0 0 0
31 35 1 1 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
31 39 1 6 0 0 0
30 40 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
9 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
8 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
2 54 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
1 59 1 6 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
1 63 1 1 0 0 0
M RAD 2 4 2 13 2
M END
3D SDF for NP0055050 (Siroheme)
Mrv1652304282203122D
63 70 0 0 1 0 999 V2000
-0.5397 2.6236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5934 1.8003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1729 1.4948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7003 2.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2599 2.8268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7804 3.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 4.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8003 4.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6236 4.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8268 4.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1292 3.6496 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1749 2.1749 0.0000 Fe 0 0 1 0 0 0 0 0 0 0 0 0
3.6496 2.2207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 1.5231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8896 1.7263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9433 2.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1770 2.8551 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7643 3.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6409 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6083 3.8143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8781 4.1983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8455 5.0226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 3.7579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 1.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2979 1.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4374 2.2978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9323 0.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5695 0.5856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -0.5934 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7263 -0.5397 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5231 0.2599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5856 0.7804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2207 0.7003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5783 -1.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -1.6289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -2.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1726 -1.0949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9554 -0.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9900 -1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8143 -1.2584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 -0.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 0.1694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 -0.4956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1509 5.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8652 6.2979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3926 6.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2057 6.7928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1068 7.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 5.6409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5355 5.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1516 4.8781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 6.3059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2910 1.3599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2584 0.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9561 0.0951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9235 -0.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6863 0.4791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3513 2.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 3.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 3.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0949 4.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8335 3.3945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
5 6 2 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
9 10 2 0 0 0 0
10 11 1 0 0 0 0
7 11 1 0 0 0 0
12 11 1 6 0 0 0
4 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 13 1 1 0 0 0
17 18 1 0 0 0 0
10 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
15 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
14 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
3 33 1 0 0 0 0
32 34 1 0 0 0 0
12 34 1 0 0 0 0
29 34 1 0 0 0 0
31 35 1 1 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
31 39 1 6 0 0 0
30 40 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
42 44 1 0 0 0 0
9 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
8 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
2 54 1 6 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
56 58 1 0 0 0 0
1 59 1 6 0 0 0
59 60 1 0 0 0 0
60 61 2 0 0 0 0
60 62 1 0 0 0 0
1 63 1 1 0 0 0
M RAD 2 4 2 13 2
M END
> <DATABASE_ID>
NP0055050
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4[C@@H](CC5=C(CCC(O)=O)C(CC(O)=O)=C6C=C7[N]8=C(C=C1N2[Fe@]48N56)[C@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(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;/h14-16,23-25H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-2;+2/b29-14-,32-16-;/t23-,24+,25+,41-,42+;/m1./s1
> <INCHI_KEY>
BHLGVORGEBGVGE-QUSYLLBNSA-N
> <FORMULA>
C42H46FeN4O16
> <MOLECULAR_WEIGHT>
918.687
> <EXACT_MASS>
918.225817
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
109
> <JCHEM_AVERAGE_POLARIZABILITY>
93.6313514918826
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <ALOGPS_LOGP>
0.60
> <ALOGPS_LOGS>
-3.99
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_POLAR_SURFACE_AREA>
344.98999999999995
> <JCHEM_REFRACTIVITY>
220.14720000000023
> <JCHEM_ROTATABLE_BOND_COUNT>
20
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.48e-02 g/l
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0055050 (Siroheme)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 -1.007 4.897 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.108 3.361 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.323 2.790 0.000 0.00 0.00 C+0 HETATM 4 N UNK 0 1.307 3.975 0.000 0.00 0.00 N+0 HETATM 5 C UNK 0 0.485 5.277 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 1.457 7.027 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 2.790 7.797 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 3.361 9.228 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 4.897 9.127 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 5.277 7.635 0.000 0.00 0.00 C+0 HETATM 11 N UNK 0 3.975 6.813 0.000 0.00 0.00 N+0 HETATM 12 Fe UNK 0 4.060 4.060 0.000 0.00 0.00 Fe+0 HETATM 13 N UNK 0 6.813 4.145 0.000 0.00 0.00 N+0 HETATM 14 C UNK 0 7.635 2.843 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.127 3.222 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.228 4.759 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 7.797 5.330 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.027 6.663 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 10.530 5.581 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 10.469 7.120 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.106 7.837 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 9.045 9.376 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 7.804 7.015 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 10.311 2.238 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.756 2.771 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 12.017 4.289 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 12.940 1.787 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 6.663 1.093 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.330 0.323 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 4.759 -1.108 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 3.222 -1.007 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 2.843 0.485 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 1.093 1.457 0.000 0.00 0.00 C+0 HETATM 34 N UNK 0 4.145 1.307 0.000 0.00 0.00 N+0 HETATM 35 C UNK 0 2.946 -2.522 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 1.496 -3.041 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 1.220 -4.556 0.000 0.00 0.00 O+0 HETATM 38 O UNK 0 0.322 -2.044 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 1.783 -1.556 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 5.581 -2.410 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 7.120 -2.349 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 7.837 -0.986 0.000 0.00 0.00 C+0 HETATM 43 O UNK 0 7.015 0.316 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 9.376 -0.925 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 5.882 10.311 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 5.348 11.756 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 6.333 12.940 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 7.851 12.680 0.000 0.00 0.00 O+0 HETATM 49 O UNK 0 5.799 14.385 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 2.538 10.530 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 1.000 10.469 0.000 0.00 0.00 C+0 HETATM 52 O UNK 0 0.283 9.106 0.000 0.00 0.00 O+0 HETATM 53 O UNK 0 0.178 11.771 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.410 2.538 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -2.349 1.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.651 0.178 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.590 -1.361 0.000 0.00 0.00 O+0 HETATM 58 O UNK 0 -5.014 0.894 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.522 5.174 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -3.041 6.624 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.556 6.900 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 -2.044 7.798 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.556 6.336 0.000 0.00 0.00 C+0 CONECT 1 2 5 59 63 CONECT 2 1 3 54 CONECT 3 2 4 33 CONECT 4 3 5 12 CONECT 5 4 1 6 CONECT 6 5 7 CONECT 7 6 8 11 CONECT 8 7 9 50 CONECT 9 8 10 45 CONECT 10 9 11 18 CONECT 11 10 7 12 CONECT 12 11 4 13 34 CONECT 13 12 14 17 CONECT 14 13 15 28 CONECT 15 14 16 24 CONECT 16 15 17 19 CONECT 17 16 13 18 CONECT 18 17 10 CONECT 19 16 20 CONECT 20 19 21 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 CONECT 24 15 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 14 29 CONECT 29 28 30 34 CONECT 30 29 31 40 CONECT 31 30 32 35 39 CONECT 32 31 33 34 CONECT 33 32 3 CONECT 34 32 12 29 CONECT 35 31 36 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 CONECT 39 31 CONECT 40 30 41 CONECT 41 40 42 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 CONECT 45 9 46 CONECT 46 45 47 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 CONECT 50 8 51 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 CONECT 54 2 55 CONECT 55 54 56 CONECT 56 55 57 58 CONECT 57 56 CONECT 58 56 CONECT 59 1 60 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 CONECT 63 1 MASTER 0 0 0 0 0 0 0 0 63 0 140 0 END SMILES for NP0055050 (Siroheme)C[C@@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4[C@@H](CC5=C(CCC(O)=O)C(CC(O)=O)=C6C=C7[N]8=C(C=C1N2[Fe@]48N56)[C@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(O)=O INCHI for NP0055050 (Siroheme)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;/h14-16,23-25H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-2;+2/b29-14-,32-16-;/t23-,24+,25+,41-,42+;/m1./s1 3D Structure for NP0055050 (Siroheme) | |||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C42H46FeN4O16 | |||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 918.6870 Da | |||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 918.22582 Da | |||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@]1(CC(O)=O)[C@H](CCC(O)=O)C2=CC3=[N]4[C@@H](CC5=C(CCC(O)=O)C(CC(O)=O)=C6C=C7[N]8=C(C=C1N2[Fe@]48N56)[C@H](CCC(O)=O)[C@]7(C)CC(O)=O)C(CCC(O)=O)=C3CC(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;/h14-16,23-25H,3-13,17-18H2,1-2H3,(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62);/q-2;+2/b29-14-,32-16-;/t23-,24+,25+,41-,42+;/m1./s1 | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BHLGVORGEBGVGE-QUSYLLBNSA-N | |||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
