Showing NP-Card for Pyropheophytin b (NP0336268)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 05:28:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 05:28:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0336268 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Pyropheophytin b | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0336268 (Pyropheophytin b)
Mrv2104 05262308002D
61 66 0 0 0 0 999 V2000
4.0635 -6.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -6.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4725 -5.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 -4.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 -4.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3508 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 -0.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -0.9937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6383 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 -0.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5441 -0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9656 0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2566 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0813 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5063 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3579 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 -2.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 -3.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 -2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4194 -3.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6925 -3.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 -3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 -3.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1445 -4.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9111 -4.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4159 -5.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -6.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -7.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -7.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 -8.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 -8.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 -9.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 -10.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -11.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -11.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -12.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1738 -12.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 -13.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 -14.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6846 -14.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -15.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2755 -16.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 -16.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 -8.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 -10.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -11.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -13.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 40 1 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
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 36 2 0 0 0 0
7 30 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 19 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 31 2 0 0 0 0
17 18 1 0 0 0 0
17 41 2 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 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
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 33 2 0 0 0 0
27 35 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 38 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
44 58 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 59 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 60 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 61 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
M END
3D SDF for NP0336268 (Pyropheophytin b)
Mrv2104 05262308002D
61 66 0 0 0 0 999 V2000
4.0635 -6.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -6.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4725 -5.3078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2236 -4.9666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 -4.1455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 -3.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4610 -3.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 1.2414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5750 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3508 -0.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1030 0.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3308 -0.6609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 -0.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -1.4096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -0.9937 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 1.0552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6383 0.3011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9113 -0.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3072 -0.8163 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5441 -0.3390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9656 0.0986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2566 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0813 -0.9937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5063 -1.7187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3579 -2.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6961 -2.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9421 -3.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -3.6248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7540 -2.9249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3001 -2.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4194 -3.3716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6925 -3.2794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1265 -3.8796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4394 -3.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7575 -4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1445 -4.7278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9111 -4.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4159 -5.2323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6413 -6.4701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0366 1.4913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5612 -7.2912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 -7.6324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7300 -8.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 -8.9334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3209 -9.7545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9920 -10.2345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9119 -11.0556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5829 -11.5355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5028 -12.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1738 -12.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 -13.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7647 -14.1376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6846 -14.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -15.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2755 -16.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9465 -16.7397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 -8.7947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5698 -10.0957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 -11.3967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -13.9988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 40 1 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
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 36 2 0 0 0 0
7 30 2 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 19 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 31 2 0 0 0 0
17 18 1 0 0 0 0
17 41 2 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 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
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 33 2 0 0 0 0
27 35 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 38 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
40 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
44 58 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 59 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 60 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 61 1 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
M END
> <DATABASE_ID>
NP0336268
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCC(C)CCCC(C)CC(C)C\C(C)=C/COC(=O)CCC1C(C)C2=N\C\1=C1\CC(=O)C3=C1NC(\C=C1/N=C(/C=C4\N/C(=C\2)C(C)=C4C=C)C(C=O)=C1CC)=C3C
> <INCHI_IDENTIFIER>
InChI=1/C53H70N4O4/c1-11-14-15-17-31(4)18-16-19-32(5)24-34(7)25-33(6)22-23-61-50(60)21-20-40-36(9)44-27-43-35(8)38(12-2)46(54-43)29-48-42(30-58)39(13-3)47(55-48)28-45-37(10)51-49(59)26-41(52(40)56-44)53(51)57-45/h12,22,27-32,34,36,40,54,57H,2,11,13-21,23-26H2,1,3-10H3/b33-22-,43-27-,44-27-,45-28-,46-29-,47-28-,48-29-,52-41-
> <INCHI_KEY>
VLMUKTSQARJLRE-QBURMFOANA-N
> <FORMULA>
C53H70N4O4
> <MOLECULAR_WEIGHT>
827.167
> <EXACT_MASS>
826.53970675
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
131
> <JCHEM_AVERAGE_POLARIZABILITY>
102.35655162840557
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2Z)-3,5,7,11-tetramethylhexadec-2-en-1-yl 3-{16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoate
> <JCHEM_LOGP>
14.050267522999999
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.206014188217814
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.43997947854843
> <JCHEM_PKA_STRONGEST_BASIC>
4.497879925479996
> <JCHEM_POLAR_SURFACE_AREA>
117.80000000000001
> <JCHEM_REFRACTIVITY>
250.69210000000012
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3,5,7,11-tetramethylhexadec-2-en-1-yl 3-{16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0336268 (Pyropheophytin b)HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 O UNK 0 7.585 -12.336 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 6.332 -11.441 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.482 -9.908 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.884 -9.271 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 8.034 -7.738 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 9.236 -7.144 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 8.327 -5.818 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 7.247 2.317 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.241 1.267 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 6.673 -0.123 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 8.121 -0.464 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 9.526 0.275 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 4.351 -1.234 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 5.759 -1.335 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 6.488 -2.631 0.000 0.00 0.00 C+0 HETATM 16 N UNK 0 7.709 -1.855 0.000 0.00 0.00 N+0 HETATM 17 C UNK 0 12.499 1.970 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 12.391 0.562 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.034 -0.123 0.000 0.00 0.00 C+0 HETATM 20 N UNK 0 11.773 -1.524 0.000 0.00 0.00 N+0 HETATM 21 C UNK 0 15.949 -0.633 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 14.869 0.184 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 13.546 -0.305 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 13.218 -1.855 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 14.012 -3.208 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 13.735 -4.700 0.000 0.00 0.00 C+0 HETATM 27 N UNK 0 12.499 -5.352 0.000 0.00 0.00 N+0 HETATM 28 C UNK 0 5.492 -7.318 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 6.765 -6.766 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 7.007 -5.460 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.160 -4.190 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 15.716 -6.294 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 14.359 -6.122 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 13.303 -7.242 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 12.020 -6.692 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 10.747 -7.539 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 11.470 -8.825 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 12.901 -8.626 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 13.843 -9.767 0.000 0.00 0.00 O+0 HETATM 40 O UNK 0 4.930 -12.078 0.000 0.00 0.00 O+0 HETATM 41 O UNK 0 11.268 2.784 0.000 0.00 0.00 O+0 HETATM 42 C UNK 0 4.781 -13.610 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 3.379 -14.247 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 3.229 -15.780 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 4.482 -16.676 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 4.332 -18.208 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 5.585 -19.104 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 5.436 -20.637 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 6.688 -21.533 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 6.539 -23.066 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 7.791 -23.962 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 7.642 -25.494 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 8.894 -26.390 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 8.745 -27.923 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 9.997 -28.819 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 9.848 -30.351 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 11.100 -31.247 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 1.827 -16.417 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 2.930 -18.845 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 4.033 -21.274 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 6.239 -26.131 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 40 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 29 CONECT 6 5 7 36 CONECT 7 6 30 CONECT 8 9 CONECT 9 8 10 CONECT 10 9 11 14 CONECT 11 10 12 16 CONECT 12 11 19 CONECT 13 14 CONECT 14 10 13 15 CONECT 15 14 16 31 CONECT 16 11 15 CONECT 17 18 41 CONECT 18 17 19 23 CONECT 19 12 18 20 CONECT 20 19 24 CONECT 21 22 CONECT 22 21 23 CONECT 23 18 22 24 CONECT 24 20 23 25 CONECT 25 24 26 CONECT 26 25 27 33 CONECT 27 26 35 CONECT 28 29 CONECT 29 5 28 30 CONECT 30 7 29 31 CONECT 31 15 30 CONECT 32 33 CONECT 33 26 32 34 CONECT 34 33 35 38 CONECT 35 27 34 36 CONECT 36 6 35 37 CONECT 37 36 38 CONECT 38 34 37 39 CONECT 39 38 CONECT 40 2 42 CONECT 41 17 CONECT 42 40 43 CONECT 43 42 44 CONECT 44 43 45 58 CONECT 45 44 46 CONECT 46 45 47 59 CONECT 47 46 48 CONECT 48 47 49 60 CONECT 49 48 50 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 61 CONECT 53 52 54 CONECT 54 53 55 CONECT 55 54 56 CONECT 56 55 57 CONECT 57 56 CONECT 58 44 CONECT 59 46 CONECT 60 48 CONECT 61 52 MASTER 0 0 0 0 0 0 0 0 61 0 132 0 END SMILES for NP0336268 (Pyropheophytin b)CCCCCC(C)CCCC(C)CC(C)C\C(C)=C/COC(=O)CCC1C(C)C2=N\C\1=C1\CC(=O)C3=C1NC(\C=C1/N=C(/C=C4\N/C(=C\2)C(C)=C4C=C)C(C=O)=C1CC)=C3C INCHI for NP0336268 (Pyropheophytin b)InChI=1/C53H70N4O4/c1-11-14-15-17-31(4)18-16-19-32(5)24-34(7)25-33(6)22-23-61-50(60)21-20-40-36(9)44-27-43-35(8)38(12-2)46(54-43)29-48-42(30-58)39(13-3)47(55-48)28-45-37(10)51-49(59)26-41(52(40)56-44)53(51)57-45/h12,22,27-32,34,36,40,54,57H,2,11,13-21,23-26H2,1,3-10H3/b33-22-,43-27-,44-27-,45-28-,46-29-,47-28-,48-29-,52-41- 3D Structure for NP0336268 (Pyropheophytin b) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C53H70N4O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 827.1670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 826.53971 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2Z)-3,5,7,11-tetramethylhexadec-2-en-1-yl 3-{16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2Z)-3,5,7,11-tetramethylhexadec-2-en-1-yl 3-{16-ethenyl-11-ethyl-12-formyl-17,21,26-trimethyl-4-oxo-7,23,24,25-tetraazahexacyclo[18.2.1.1^{5,8}.1^{10,13}.1^{15,18}.0^{2,6}]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl}propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(C)CCCC(C)CC(C)C\C(C)=C/COC(=O)CCC1C(C)C2=N\C\1=C1\CC(=O)C3=C1NC(\C=C1/N=C(/C=C4\N/C(=C\2)C(C)=C4C=C)C(C=O)=C1CC)=C3C | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C53H70N4O4/c1-11-14-15-17-31(4)18-16-19-32(5)24-34(7)25-33(6)22-23-61-50(60)21-20-40-36(9)44-27-43-35(8)38(12-2)46(54-43)29-48-42(30-58)39(13-3)47(55-48)28-45-37(10)51-49(59)26-41(52(40)56-44)53(51)57-45/h12,22,27-32,34,36,40,54,57H,2,11,13-21,23-26H2,1,3-10H3/b33-22-,43-27-,44-27-,45-28-,46-29-,47-28-,48-29-,52-41- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VLMUKTSQARJLRE-QBURMFOANA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
