Showing NP-Card for jasmonoyl-CoA (NP0339742)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-11 23:19:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-11 23:19:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0339742 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | jasmonoyl-CoA | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0339742 (jasmonoyl-CoA)
Mrv2104 05272301522D
62 65 0 0 0 0 999 V2000
7.1364 -17.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9210 -17.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0926 -16.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8772 -15.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0487 -15.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4356 -14.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6286 -14.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2931 -15.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2161 -14.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7682 -13.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5219 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2363 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9508 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6653 -13.3794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.3797 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0942 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8087 -13.7919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5231 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5231 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2376 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9521 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6666 -13.7919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3810 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3810 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0955 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0955 -14.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8100 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2225 -14.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3975 -12.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5244 -12.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2389 -13.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9534 -12.9669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3659 -13.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6679 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3823 -12.9669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.9698 -13.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0968 -13.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8113 -12.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5257 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2794 -13.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8315 -13.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4190 -14.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6120 -14.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9989 -14.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2143 -14.4970 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.4692 -13.7124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.9593 -15.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4296 -14.2421 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.7545 -15.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6519 -13.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.2040 -14.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9576 -13.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6251 -14.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3788 -13.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.5388 -15.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.7852 -15.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1177 -15.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.8714 -13.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0644 -12.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7948 -12.2525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.5409 -12.2525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.9508 -14.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 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
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 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
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
45 48 1 0 0 0 0
42 49 1 0 0 0 0
41 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
51 57 1 0 0 0 0
52 58 1 0 0 0 0
58 59 2 0 0 0 0
50 59 1 0 0 0 0
35 60 1 0 0 0 0
32 61 1 0 0 0 0
13 62 2 0 0 0 0
6 11 1 0 0 0 0
M CHG 4 46 -1 48 -1 60 -1 61 -1
M END
3D SDF for NP0339742 (jasmonoyl-CoA)
Mrv2104 05272301522D
62 65 0 0 0 0 999 V2000
7.1364 -17.2883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9210 -17.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0926 -16.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8772 -15.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0487 -15.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4356 -14.6124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6286 -14.7839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2931 -15.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2161 -14.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7682 -13.4564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5219 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2363 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9508 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6653 -13.3794 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
11.3797 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0942 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8087 -13.7919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.5231 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5231 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2376 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9521 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6666 -13.7919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3810 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3810 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0955 -13.7919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0955 -14.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8100 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2225 -14.0939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3975 -12.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5244 -12.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2389 -13.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9534 -12.9669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.3659 -13.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6679 -12.5544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.3823 -12.9669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
20.9698 -13.6814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.0968 -13.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.8113 -12.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5257 -13.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2794 -13.0439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.8315 -13.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4190 -14.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.6120 -14.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9989 -14.7520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.2143 -14.4970 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
22.4692 -13.7124 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
21.9593 -15.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4296 -14.2421 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
24.7545 -15.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
25.6519 -13.5707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.2040 -14.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.9576 -13.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.6251 -14.3332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3788 -13.9976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.5388 -15.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.7852 -15.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1177 -15.0043 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.8714 -13.0278 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.0644 -12.8563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7948 -12.2525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
19.5409 -12.2525 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
9.9508 -14.6169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 4 0 0 0
3 4 2 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
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 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
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 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
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
39 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
45 47 2 0 0 0 0
45 48 1 0 0 0 0
42 49 1 0 0 0 0
41 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
53 55 2 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
51 57 1 0 0 0 0
52 58 1 0 0 0 0
58 59 2 0 0 0 0
50 59 1 0 0 0 0
35 60 1 0 0 0 0
32 61 1 0 0 0 0
13 62 2 0 0 0 0
6 11 1 0 0 0 0
M CHG 4 46 -1 48 -1 60 -1 61 -1
M END
> <DATABASE_ID>
NP0339742
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCC=CCC1C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)CCC1=O
> <INCHI_IDENTIFIER>
InChI=1/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4
> <INCHI_KEY>
WQKKCPPNDKSAIU-UHFFFAOYNA-J
> <FORMULA>
C33H48N7O18P3S
> <MOLECULAR_WEIGHT>
955.76
> <EXACT_MASS>
955.201134221
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
110
> <JCHEM_AVERAGE_POLARIZABILITY>
88.1126934737629
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
-4
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate
> <JCHEM_LOGP>
-3.4280808747650715
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4
> <JCHEM_PKA>
0.9219272969883876
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629557
> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844
> <JCHEM_POLAR_SURFACE_AREA>
392.0199999999999
> <JCHEM_REFRACTIVITY>
213.63400000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0339742 (jasmonoyl-CoA)HEADER PROTEIN 27-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 27-MAY-23 0 HETATM 1 C UNK 0 13.321 -32.271 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 14.786 -31.796 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 15.106 -30.289 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 16.571 -29.813 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 16.891 -28.307 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 15.746 -27.277 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 14.240 -27.597 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 13.614 -29.004 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 13.470 -26.263 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.501 -25.119 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.907 -25.745 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 17.241 -24.975 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 18.575 -25.745 0.000 0.00 0.00 C+0 HETATM 14 S UNK 0 19.908 -24.975 0.000 0.00 0.00 S+0 HETATM 15 C UNK 0 21.242 -25.745 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 22.576 -24.975 0.000 0.00 0.00 C+0 HETATM 17 N UNK 0 23.910 -25.745 0.000 0.00 0.00 N+0 HETATM 18 C UNK 0 25.243 -24.975 0.000 0.00 0.00 C+0 HETATM 19 O UNK 0 25.243 -23.435 0.000 0.00 0.00 O+0 HETATM 20 C UNK 0 26.577 -25.745 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 27.911 -24.975 0.000 0.00 0.00 C+0 HETATM 22 N UNK 0 29.244 -25.745 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 30.578 -24.975 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 30.578 -23.435 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 31.912 -25.745 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 31.912 -27.285 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 33.245 -24.975 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 34.015 -26.309 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 32.475 -23.641 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 34.579 -24.205 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 35.913 -24.975 0.000 0.00 0.00 O+0 HETATM 32 P UNK 0 37.246 -24.205 0.000 0.00 0.00 P+0 HETATM 33 O UNK 0 38.016 -25.539 0.000 0.00 0.00 O+0 HETATM 34 O UNK 0 38.580 -23.435 0.000 0.00 0.00 O+0 HETATM 35 P UNK 0 39.914 -24.205 0.000 0.00 0.00 P+0 HETATM 36 O UNK 0 39.144 -25.539 0.000 0.00 0.00 O+0 HETATM 37 O UNK 0 41.247 -24.975 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 42.581 -24.205 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 43.915 -24.975 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 45.322 -24.349 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 46.352 -25.493 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 45.582 -26.827 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 44.076 -26.507 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 42.931 -27.537 0.000 0.00 0.00 O+0 HETATM 45 P UNK 0 41.467 -27.061 0.000 0.00 0.00 P+0 HETATM 46 O UNK 0 41.943 -25.596 0.000 0.00 0.00 O-1 HETATM 47 O UNK 0 40.991 -28.526 0.000 0.00 0.00 O+0 HETATM 48 O UNK 0 40.002 -26.585 0.000 0.00 0.00 O-1 HETATM 49 O UNK 0 46.208 -28.234 0.000 0.00 0.00 O+0 HETATM 50 N UNK 0 47.884 -25.332 0.000 0.00 0.00 N+0 HETATM 51 C UNK 0 48.914 -26.476 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 50.321 -25.850 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 51.567 -26.755 0.000 0.00 0.00 C+0 HETATM 54 N UNK 0 52.974 -26.129 0.000 0.00 0.00 N+0 HETATM 55 N UNK 0 51.406 -28.287 0.000 0.00 0.00 N+0 HETATM 56 C UNK 0 49.999 -28.913 0.000 0.00 0.00 C+0 HETATM 57 N UNK 0 48.753 -28.008 0.000 0.00 0.00 N+0 HETATM 58 N UNK 0 50.160 -24.319 0.000 0.00 0.00 N+0 HETATM 59 C UNK 0 48.654 -23.998 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 40.684 -22.871 0.000 0.00 0.00 O-1 HETATM 61 O UNK 0 36.476 -22.871 0.000 0.00 0.00 O-1 HETATM 62 O UNK 0 18.575 -27.285 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 CONECT 6 5 7 11 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 9 11 CONECT 11 10 12 6 CONECT 12 11 13 CONECT 13 12 14 62 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 CONECT 21 20 22 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 27 CONECT 26 25 CONECT 27 25 28 29 30 CONECT 28 27 CONECT 29 27 CONECT 30 27 31 CONECT 31 30 32 CONECT 32 31 33 34 61 CONECT 33 32 CONECT 34 32 35 CONECT 35 34 36 37 60 CONECT 36 35 CONECT 37 35 38 CONECT 38 37 39 CONECT 39 38 40 43 CONECT 40 39 41 CONECT 41 40 42 50 CONECT 42 41 43 49 CONECT 43 42 39 44 CONECT 44 43 45 CONECT 45 44 46 47 48 CONECT 46 45 CONECT 47 45 CONECT 48 45 CONECT 49 42 CONECT 50 41 51 59 CONECT 51 50 52 57 CONECT 52 51 53 58 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 CONECT 56 55 57 CONECT 57 56 51 CONECT 58 52 59 CONECT 59 58 50 CONECT 60 35 CONECT 61 32 CONECT 62 13 MASTER 0 0 0 0 0 0 0 0 62 0 130 0 END SMILES for NP0339742 (jasmonoyl-CoA)CCC=CCC1C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)CCC1=O INCHI for NP0339742 (jasmonoyl-CoA)InChI=1/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4 3D Structure for NP0339742 (jasmonoyl-CoA) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C33H48N7O18P3S | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 955.7600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 955.20113 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-hydroxy-2,2-dimethyl-3-[(2-{[2-({2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl]acetyl}sulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC=CCC1C(CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC2OC(C(O)C2OP([O-])([O-])=O)N2C=NC3=C2N=CN=C3N)CCC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C33H52N7O18P3S/c1-4-5-6-7-20-19(8-9-21(20)41)14-24(43)62-13-12-35-23(42)10-11-36-31(46)28(45)33(2,3)16-55-61(52,53)58-60(50,51)54-15-22-27(57-59(47,48)49)26(44)32(56-22)40-18-39-25-29(34)37-17-38-30(25)40/h5-6,17-20,22,26-28,32,44-45H,4,7-16H2,1-3H3,(H,35,42)(H,36,46)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/p-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WQKKCPPNDKSAIU-UHFFFAOYNA-J | |||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | |||||||||||||||||||||||||||||||||||||||||||||||||||
