Showing NP-Card for Cyclolinopeptide A (NP0049197)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:08:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:08:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0049197 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cyclolinopeptide A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cyclolinopeptide A belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Cyclolinopeptide A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, cyclolinopeptide a has been detected, but not quantified in, fats and oils and flaxseeds. This could make cyclolinopeptide a a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0049197 (Cyclolinopeptide A)
Mrv0541 01081309562D
75 79 0 0 1 0 999 V2000
-0.5559 -9.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 -9.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8243 -8.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 -8.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 -8.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0015 -8.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -7.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3817 -8.1457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9651 -7.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -8.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 -9.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 -10.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -7.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 -9.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -8.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3921 -9.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6057 -9.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 -9.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7516 -6.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -6.1820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9547 -6.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 -5.3851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1318 -6.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7152 -5.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3453 -7.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 -5.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 -4.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 -5.7550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9443 -5.5415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3609 -6.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 -5.9113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9806 -6.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 -6.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 -4.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 -4.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -3.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1474 -5.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 -10.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -11.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -11.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -6.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -6.8645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1965 -6.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -7.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -5.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 -6.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 -5.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 -3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -3.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 -3.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -5.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 -4.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -5.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 -6.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 -7.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7628 -7.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0959 -6.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 -6.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8229 -7.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 -7.7127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 -9.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 -9.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -10.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 -10.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 -9.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 -8.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -8.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 -10.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2045 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 -10.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
1 10 2 0 0 0 0
4 11 2 0 0 0 0
2 12 1 1 0 0 0
7 13 2 0 0 0 0
5 14 1 1 0 0 0
8 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 1 6 0 0 0
9 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 1 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 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
31 32 1 0 0 0 0
30 33 2 0 0 0 0
28 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
12 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
32 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
41 45 2 0 0 0 0
42 46 1 6 0 0 0
31 47 1 6 0 0 0
47 48 1 0 0 0 0
52 48 2 0 0 0 0
48 53 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
49 53 2 0 0 0 0
46 54 1 0 0 0 0
58 54 2 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
55 59 2 0 0 0 0
44 60 1 0 0 0 0
44 61 2 0 0 0 0
65 60 1 0 0 0 0
62 60 1 1 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
66 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 2 0 0 0 0
14 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
M END
3D SDF for NP0049197 (Cyclolinopeptide A)
Mrv0541 01081309562D
75 79 0 0 1 0 999 V2000
-0.5559 -9.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2410 -9.2552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8243 -8.6718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 -8.8853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 -8.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0015 -8.5155 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -7.9321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3817 -8.1457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9651 -7.5623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 -8.2447 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8347 -9.6822 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 -10.0521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3713 -7.1352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4181 -9.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 -8.9425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3921 -9.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6057 -9.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 -9.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7516 -6.7654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -6.1820 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9547 -6.5519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1214 -5.3851 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1318 -6.3956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7152 -5.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3453 -7.1925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3245 -5.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 -4.3747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7411 -5.7550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9443 -5.5415 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3609 -6.1248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5640 -5.9113 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9806 -6.4947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 -6.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 -4.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 -4.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5172 -3.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1474 -5.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4545 -10.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1690 -11.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -11.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1838 -6.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3996 -6.8645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1965 -6.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7799 -7.2343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 -5.4842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6131 -6.0676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3505 -5.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 -3.5455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -3.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -4.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1216 -5.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 -3.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -5.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 -4.6166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -5.8541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1245 -6.2666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4100 -5.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5768 -7.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7628 -7.7562 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0959 -6.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8661 -6.6753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8229 -7.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0261 -7.7127 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9095 -9.3293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 -9.9705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 -10.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 -10.4488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1393 -9.6250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1804 -8.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8195 -8.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4686 -10.0195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2045 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7777 -10.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
70 1 1 0 0 0 0
1 2 1 0 0 0 0
2 3 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 1 0 0 0
1 10 2 0 0 0 0
4 11 2 0 0 0 0
2 12 1 1 0 0 0
7 13 2 0 0 0 0
5 14 1 1 0 0 0
8 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
15 18 1 6 0 0 0
9 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 1 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
22 26 1 0 0 0 0
26 27 2 0 0 0 0
26 28 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
31 32 1 0 0 0 0
30 33 2 0 0 0 0
28 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
12 38 1 0 0 0 0
38 39 1 0 0 0 0
38 40 1 0 0 0 0
32 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
41 45 2 0 0 0 0
42 46 1 6 0 0 0
31 47 1 6 0 0 0
47 48 1 0 0 0 0
52 48 2 0 0 0 0
48 53 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
49 53 2 0 0 0 0
46 54 1 0 0 0 0
58 54 2 0 0 0 0
54 59 1 0 0 0 0
55 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
55 59 2 0 0 0 0
44 60 1 0 0 0 0
44 61 2 0 0 0 0
65 60 1 0 0 0 0
62 60 1 1 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 71 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
66 70 1 0 0 0 0
66 71 1 0 0 0 0
71 72 2 0 0 0 0
14 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
M END
> <DATABASE_ID>
NP0049197
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1
> <INCHI_KEY>
DTEHCBOGAUCOJT-NWGSHBOFSA-N
> <FORMULA>
C57H85N9O9
> <MOLECULAR_WEIGHT>
1040.3397
> <EXACT_MASS>
1039.647025363
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_AVERAGE_POLARIZABILITY>
112.84348226913133
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
> <ALOGPS_LOGP>
3.77
> <JCHEM_LOGP>
5.011202491333332
> <ALOGPS_LOGS>
-4.95
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.956743157698835
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.583583496619188
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9790466616304405
> <JCHEM_POLAR_SURFACE_AREA>
244.31999999999996
> <JCHEM_REFRACTIVITY>
283.90579999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.18e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-18-isopropyl-9,12,21-tris(2-methylpropyl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0049197 (Cyclolinopeptide A)HEADER PROTEIN 08-JAN-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 08-JAN-13 0 HETATM 1 C UNK 0 -1.038 -16.878 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.450 -17.276 0.000 0.00 0.00 C+0 HETATM 3 N UNK 0 1.539 -16.187 0.000 0.00 0.00 N+0 HETATM 4 C UNK 0 3.026 -16.586 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 4.115 -15.497 0.000 0.00 0.00 C+0 HETATM 6 N UNK 0 5.603 -15.896 0.000 0.00 0.00 N+0 HETATM 7 C UNK 0 6.692 -14.807 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 8.179 -15.205 0.000 0.00 0.00 C+0 HETATM 9 N UNK 0 9.268 -14.116 0.000 0.00 0.00 N+0 HETATM 10 O UNK 0 -1.436 -15.390 0.000 0.00 0.00 O+0 HETATM 11 O UNK 0 3.425 -18.073 0.000 0.00 0.00 O+0 HETATM 12 C UNK 0 0.848 -18.764 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 6.293 -13.319 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 4.514 -16.985 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.578 -16.693 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.065 -17.091 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.464 -18.579 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 7.489 -17.782 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 8.870 -12.629 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 9.958 -11.540 0.000 0.00 0.00 C+0 HETATM 21 O UNK 0 7.382 -12.230 0.000 0.00 0.00 O+0 HETATM 22 N UNK 0 9.560 -10.052 0.000 0.00 0.00 N+0 HETATM 23 C UNK 0 11.446 -11.938 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 12.535 -10.849 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 11.845 -13.426 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 8.072 -9.654 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 7.674 -8.166 0.000 0.00 0.00 O+0 HETATM 28 C UNK 0 6.983 -10.743 0.000 0.00 0.00 C+0 HETATM 29 N UNK 0 5.496 -10.344 0.000 0.00 0.00 N+0 HETATM 30 C UNK 0 4.407 -11.433 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 2.919 -11.034 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 1.830 -12.123 0.000 0.00 0.00 N+0 HETATM 33 O UNK 0 4.806 -12.921 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 6.585 -9.255 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 5.097 -8.857 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.699 -7.369 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 4.008 -9.945 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.848 -20.304 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 2.182 -21.074 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.485 -21.074 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.343 -11.725 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.746 -12.814 0.000 0.00 0.00 C+0 HETATM 43 N UNK 0 -2.233 -12.415 0.000 0.00 0.00 N+0 HETATM 44 C UNK 0 -3.322 -13.504 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.056 -10.237 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.144 -11.326 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 2.521 -9.547 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.107 -8.928 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.227 -6.618 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.561 -7.388 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.561 -8.928 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.227 -9.698 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 1.107 -7.388 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.632 -10.928 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.966 -8.618 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -5.299 -9.388 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -5.299 -10.928 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.966 -11.698 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.632 -9.388 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -4.810 -13.105 0.000 0.00 0.00 C+0 HETATM 61 O UNK 0 -3.291 -14.478 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.779 -11.909 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.217 -12.461 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -7.136 -13.998 0.000 0.00 0.00 C+0 HETATM 65 N UNK 0 -5.649 -14.397 0.000 0.00 0.00 N+0 HETATM 66 C UNK 0 -3.564 -17.415 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 -4.534 -18.612 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.695 -19.903 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.207 -19.504 0.000 0.00 0.00 C+0 HETATM 70 N UNK 0 -2.127 -17.967 0.000 0.00 0.00 N+0 HETATM 71 C UNK 0 -4.070 -15.615 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -3.396 -15.285 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 4.608 -18.703 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 5.982 -19.399 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 3.318 -19.545 0.000 0.00 0.00 C+0 CONECT 1 70 2 10 CONECT 2 1 3 12 CONECT 3 2 4 CONECT 4 3 5 11 CONECT 5 4 6 14 CONECT 6 5 7 CONECT 7 6 8 13 CONECT 8 7 9 15 CONECT 9 8 19 CONECT 10 1 CONECT 11 4 CONECT 12 2 38 CONECT 13 7 CONECT 14 5 73 CONECT 15 8 16 18 CONECT 16 15 17 CONECT 17 16 CONECT 18 15 CONECT 19 9 20 21 CONECT 20 19 22 23 CONECT 21 19 CONECT 22 20 26 CONECT 23 20 24 25 CONECT 24 23 CONECT 25 23 CONECT 26 22 27 28 CONECT 27 26 CONECT 28 26 29 34 CONECT 29 28 30 CONECT 30 29 31 33 CONECT 31 30 32 47 CONECT 32 31 41 CONECT 33 30 CONECT 34 28 35 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 CONECT 38 12 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 32 42 45 CONECT 42 41 43 46 CONECT 43 42 44 CONECT 44 43 60 61 CONECT 45 41 CONECT 46 42 54 CONECT 47 31 48 CONECT 48 47 52 53 CONECT 49 50 53 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 48 51 CONECT 53 48 49 CONECT 54 46 58 59 CONECT 55 56 59 CONECT 56 55 57 CONECT 57 56 58 CONECT 58 54 57 CONECT 59 54 55 CONECT 60 44 65 62 CONECT 61 44 CONECT 62 60 63 CONECT 63 62 64 CONECT 64 63 65 CONECT 65 60 64 71 CONECT 66 67 70 71 CONECT 67 66 68 CONECT 68 67 69 CONECT 69 68 70 CONECT 70 1 69 66 CONECT 71 65 66 72 CONECT 72 71 CONECT 73 14 74 75 CONECT 74 73 CONECT 75 73 MASTER 0 0 0 0 0 0 0 0 75 0 158 0 END SMILES for NP0049197 (Cyclolinopeptide A)CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C INCHI for NP0049197 (Cyclolinopeptide A)InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1 3D Structure for NP0049197 (Cyclolinopeptide A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H85N9O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1040.3397 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1039.64703 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-(propan-2-yl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-18-isopropyl-9,12,21-tris(2-methylpropyl)-1,7,10,13,16,19,22,25,28-nonaazatricyclo[28.3.0.0³,⁷]tritriacontane-2,8,11,14,17,20,23,26,29-nonone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 33302-55-5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DTEHCBOGAUCOJT-NWGSHBOFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0038675 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB018079 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 158403 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131752420 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
