Showing NP-Card for FD-895 (NP0022519)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:41:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:16 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022519 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | FD-895 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | FD-895 is found in Streptomyces and Streptomyces hygroscopicus A-9561. FD-895 was first documented in 1994 (PMID: 7844034). Based on a literature review very few articles have been published on (4Z)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl acetate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0022519 (FD-895)
Mrv1652307042108083D
90 91 0 0 0 0 999 V2000
9.5400 -0.1912 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3380 0.5894 0.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 0.3671 1.0258 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4432 0.7500 2.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6312 1.7905 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 -1.0585 1.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5001 -1.1758 1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 -1.5283 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8181 -2.8693 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 -1.7530 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2775 -1.7529 -2.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5940 -2.9344 -2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -0.5232 -2.2781 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4410 0.6611 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -0.3007 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -0.2113 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 0.0094 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 0.0869 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -0.0578 -2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 0.3086 -0.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0723 1.4650 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 2.7270 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 3.6586 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 3.1799 0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3620 3.1672 0.6479 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6800 4.5904 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 2.7643 1.9009 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5846 1.3509 2.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5525 0.3980 1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4809 0.4746 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 0.8965 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 -1.0320 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1272 -1.3917 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2424 -2.1878 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7363 -2.5713 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8356 -2.5846 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 -1.6569 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 -1.5644 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 -0.9112 -0.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6606 -1.9764 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6098 -1.1677 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4473 0.3746 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5990 -0.3415 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0736 0.3814 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6171 1.6835 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3200 1.0081 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 2.6838 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7792 2.0661 3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 1.5007 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5007 -1.7596 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -2.2168 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7865 -0.8863 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.4854 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9869 -1.3198 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -1.8033 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 -1.7756 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -3.6670 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 -0.4983 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 1.5786 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 0.5479 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 0.8274 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -0.1950 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.3205 -2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 0.1124 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.0041 -3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 0.1568 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 0.7290 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 0.4995 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 4.2132 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 2.6152 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 2.9297 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 4.9712 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 3.3897 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 3.0496 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 1.3211 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8522 1.2970 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -0.3989 3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 0.4714 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 1.3404 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0467 0.5579 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 -1.4922 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1297 -3.3935 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7818 -2.9368 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -1.7198 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -2.2141 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -2.0613 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 -0.8204 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -1.8925 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -1.9325 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 -3.0062 -1.1173 H 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 1 0 0 0 0
4 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 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 2 0 0 0 0
22 24 1 0 0 0 0
24 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 6 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
10 8 1 0 0 0 0
39 20 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
2 44 1 0 0 0 0
2 45 1 0 0 0 0
3 46 1 6 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
6 50 1 1 0 0 0
7 51 1 0 0 0 0
7 52 1 0 0 0 0
7 53 1 0 0 0 0
8 54 1 6 0 0 0
10 55 1 1 0 0 0
11 56 1 6 0 0 0
12 57 1 0 0 0 0
13 58 1 6 0 0 0
14 59 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 62 1 0 0 0 0
16 63 1 0 0 0 0
17 64 1 0 0 0 0
19 65 1 0 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
20 68 1 1 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 71 1 6 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 1 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 6 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
M END
3D MOL for NP0022519 (FD-895)
RDKit 3D
90 91 0 0 0 0 0 0 0 0999 V2000
9.5400 -0.1912 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3380 0.5894 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.3671 1.0258 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4432 0.7500 2.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6312 1.7905 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 -1.0585 1.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5001 -1.1758 1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 -1.5283 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8181 -2.8693 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 -1.7530 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2775 -1.7529 -2.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5940 -2.9344 -2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -0.5232 -2.2781 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4410 0.6611 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -0.3007 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -0.2113 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 0.0094 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 0.0869 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -0.0578 -2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 0.3086 -0.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0723 1.4650 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 2.7270 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 3.6586 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 3.1799 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 3.1672 0.6479 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6800 4.5904 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 2.7643 1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5846 1.3509 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5525 0.3980 1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4809 0.4746 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 0.8965 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 -1.0320 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1272 -1.3917 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2424 -2.1878 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7363 -2.5713 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8356 -2.5846 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 -1.6569 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 -1.5644 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 -0.9112 -0.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6606 -1.9764 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6098 -1.1677 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4473 0.3746 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5990 -0.3415 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0736 0.3814 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6171 1.6835 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3200 1.0081 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 2.6838 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7792 2.0661 3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 1.5007 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5007 -1.7596 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -2.2168 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7865 -0.8863 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.4854 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9869 -1.3198 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -1.8033 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 -1.7756 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -3.6670 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 -0.4983 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 1.5786 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 0.5479 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 0.8274 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -0.1950 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.3205 -2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 0.1124 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.0041 -3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 0.1568 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 0.7290 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 0.4995 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 4.2132 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 2.6152 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 2.9297 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 4.9712 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 3.3897 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 3.0496 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 1.3211 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8522 1.2970 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -0.3989 3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 0.4714 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 1.3404 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0467 0.5579 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 -1.4922 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1297 -3.3935 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7818 -2.9368 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -1.7198 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -2.2141 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -2.0613 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 -0.8204 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -1.8925 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -1.9325 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 -3.0062 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 6
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
10 8 1 0
39 20 1 0
1 41 1 0
1 42 1 0
1 43 1 0
2 44 1 0
2 45 1 0
3 46 1 6
5 47 1 0
5 48 1 0
5 49 1 0
6 50 1 1
7 51 1 0
7 52 1 0
7 53 1 0
8 54 1 6
10 55 1 1
11 56 1 6
12 57 1 0
13 58 1 6
14 59 1 0
14 60 1 0
14 61 1 0
15 62 1 0
16 63 1 0
17 64 1 0
19 65 1 0
19 66 1 0
19 67 1 0
20 68 1 1
24 69 1 0
24 70 1 0
25 71 1 6
26 72 1 0
27 73 1 0
27 74 1 0
28 75 1 0
28 76 1 0
30 77 1 0
30 78 1 0
30 79 1 0
31 80 1 0
32 81 1 1
35 82 1 0
35 83 1 0
35 84 1 0
37 85 1 0
38 86 1 0
39 87 1 6
40 88 1 0
40 89 1 0
40 90 1 0
M END
3D SDF for NP0022519 (FD-895)
Mrv1652307042108083D
90 91 0 0 0 0 999 V2000
9.5400 -0.1912 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3380 0.5894 0.1152 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1447 0.3671 1.0258 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4432 0.7500 2.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6312 1.7905 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 -1.0585 1.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5001 -1.1758 1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 -1.5283 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8181 -2.8693 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 -1.7530 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2775 -1.7529 -2.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5940 -2.9344 -2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -0.5232 -2.2781 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4410 0.6611 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -0.3007 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -0.2113 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 0.0094 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 0.0869 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -0.0578 -2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 0.3086 -0.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0723 1.4650 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 2.7270 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 3.6586 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 3.1799 0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3620 3.1672 0.6479 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6800 4.5904 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 2.7643 1.9009 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5846 1.3509 2.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5525 0.3980 1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4809 0.4746 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 0.8965 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 -1.0320 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1272 -1.3917 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2424 -2.1878 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7363 -2.5713 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8356 -2.5846 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 -1.6569 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 -1.5644 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 -0.9112 -0.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6606 -1.9764 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6098 -1.1677 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4473 0.3746 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5990 -0.3415 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0736 0.3814 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6171 1.6835 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3200 1.0081 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 2.6838 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7792 2.0661 3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 1.5007 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5007 -1.7596 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -2.2168 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7865 -0.8863 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.4854 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9869 -1.3198 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -1.8033 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 -1.7756 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -3.6670 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 -0.4983 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 1.5786 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 0.5479 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 0.8274 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -0.1950 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.3205 -2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 0.1124 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.0041 -3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 0.1568 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 0.7290 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 0.4995 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 4.2132 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 2.6152 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 2.9297 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 4.9712 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 3.3897 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 3.0496 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 1.3211 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8522 1.2970 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -0.3989 3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 0.4714 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 1.3404 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0467 0.5579 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 -1.4922 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1297 -3.3935 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7818 -2.9368 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -1.7198 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -2.2141 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -2.0613 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 -0.8204 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -1.8925 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -1.9325 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 -3.0062 -1.1173 H 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 1 0 0 0 0
4 5 1 0 0 0 0
3 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 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
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 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 2 0 0 0 0
22 24 1 0 0 0 0
24 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
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 6 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 2 0 0 0 0
32 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
10 8 1 0 0 0 0
39 20 1 0 0 0 0
1 41 1 0 0 0 0
1 42 1 0 0 0 0
1 43 1 0 0 0 0
2 44 1 0 0 0 0
2 45 1 0 0 0 0
3 46 1 6 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
6 50 1 1 0 0 0
7 51 1 0 0 0 0
7 52 1 0 0 0 0
7 53 1 0 0 0 0
8 54 1 6 0 0 0
10 55 1 1 0 0 0
11 56 1 6 0 0 0
12 57 1 0 0 0 0
13 58 1 6 0 0 0
14 59 1 0 0 0 0
14 60 1 0 0 0 0
14 61 1 0 0 0 0
15 62 1 0 0 0 0
16 63 1 0 0 0 0
17 64 1 0 0 0 0
19 65 1 0 0 0 0
19 66 1 0 0 0 0
19 67 1 0 0 0 0
20 68 1 1 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 71 1 6 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 1 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
37 85 1 0 0 0 0
38 86 1 0 0 0 0
39 87 1 6 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022519
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])\C([H])=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C31H50O9/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3/b11-10+,14-13-,19-12+/t18-,20+,21-,23-,24+,25+,27+,28-,29-,30-,31+/m1/s1
> <INCHI_KEY>
LDCZLUDGHYDTHV-IREYKCBRSA-N
> <FORMULA>
C31H50O9
> <MOLECULAR_WEIGHT>
566.732
> <EXACT_MASS>
566.34548319
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
90
> <JCHEM_AVERAGE_POLARIZABILITY>
63.24999394977445
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4Z,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl acetate
> <ALOGPS_LOGP>
3.58
> <JCHEM_LOGP>
3.1630571436666672
> <ALOGPS_LOGS>
-4.61
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.151408155460086
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.568719847747115
> <JCHEM_PKA_STRONGEST_BASIC>
-2.801081418830697
> <JCHEM_POLAR_SURFACE_AREA>
135.05
> <JCHEM_REFRACTIVITY>
153.747
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.39e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4Z,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl acetate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022519 (FD-895)
RDKit 3D
90 91 0 0 0 0 0 0 0 0999 V2000
9.5400 -0.1912 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3380 0.5894 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.3671 1.0258 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4432 0.7500 2.3354 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6312 1.7905 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6930 -1.0585 1.0296 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5001 -1.1758 1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2546 -1.5283 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8181 -2.8693 -0.3962 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8842 -1.7530 -0.6141 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2775 -1.7529 -2.0063 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5940 -2.9344 -2.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 -0.5232 -2.2781 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4410 0.6611 -2.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3373 -0.3007 -1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0760 -0.2113 -1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0623 0.0094 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 0.0869 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3652 -0.0578 -2.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4809 0.3086 -0.6779 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0723 1.4650 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2491 2.7270 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8196 3.6586 -1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8656 3.1799 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 3.1672 0.6479 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6800 4.5904 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 2.7643 1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5846 1.3509 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5525 0.3980 1.7210 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4809 0.4746 2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4074 0.8965 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6632 -1.0320 1.3908 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1272 -1.3917 0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2424 -2.1878 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7363 -2.5713 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8356 -2.5846 1.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3276 -1.6569 1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4052 -1.5644 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 -0.9112 -0.5941 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6606 -1.9764 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6098 -1.1677 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4473 0.3746 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5990 -0.3415 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0736 0.3814 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6171 1.6835 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3200 1.0081 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7750 2.6838 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7792 2.0661 3.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 1.5007 2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5007 -1.7596 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1201 -2.2168 1.9321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7865 -0.8863 2.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6992 -0.4854 1.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9869 -1.3198 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 -1.8033 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 -1.7756 -2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2611 -3.6670 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1930 -0.4983 -3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 1.5786 -2.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2602 0.5479 -2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 0.8274 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -0.1950 -0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9729 -0.3205 -2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0406 0.1124 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9182 -1.0041 -3.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3773 0.1568 -3.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 0.7290 -3.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 0.4995 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4159 4.2132 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 2.6152 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8894 2.9297 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4518 4.9712 1.4698 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9240 3.3897 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 3.0496 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5221 1.3211 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8522 1.2970 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -0.3989 3.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 0.4714 2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5555 1.3404 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0467 0.5579 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3328 -1.4922 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1297 -3.3935 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7818 -2.9368 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -1.7198 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1130 -2.2141 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -2.0613 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 -0.8204 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9781 -1.8925 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5881 -1.9325 -1.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9665 -3.0062 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
3 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
22 24 1 0
24 25 1 0
25 26 1 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
29 31 1 6
29 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
32 37 1 0
37 38 2 0
38 39 1 0
39 40 1 0
10 8 1 0
39 20 1 0
1 41 1 0
1 42 1 0
1 43 1 0
2 44 1 0
2 45 1 0
3 46 1 6
5 47 1 0
5 48 1 0
5 49 1 0
6 50 1 1
7 51 1 0
7 52 1 0
7 53 1 0
8 54 1 6
10 55 1 1
11 56 1 6
12 57 1 0
13 58 1 6
14 59 1 0
14 60 1 0
14 61 1 0
15 62 1 0
16 63 1 0
17 64 1 0
19 65 1 0
19 66 1 0
19 67 1 0
20 68 1 1
24 69 1 0
24 70 1 0
25 71 1 6
26 72 1 0
27 73 1 0
27 74 1 0
28 75 1 0
28 76 1 0
30 77 1 0
30 78 1 0
30 79 1 0
31 80 1 0
32 81 1 1
35 82 1 0
35 83 1 0
35 84 1 0
37 85 1 0
38 86 1 0
39 87 1 6
40 88 1 0
40 89 1 0
40 90 1 0
M END
PDB for NP0022519 (FD-895)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 9.540 -0.191 0.537 0.00 0.00 C+0 HETATM 2 C UNK 0 8.338 0.589 0.115 0.00 0.00 C+0 HETATM 3 C UNK 0 7.145 0.367 1.026 0.00 0.00 C+0 HETATM 4 O UNK 0 7.443 0.750 2.335 0.00 0.00 O+0 HETATM 5 C UNK 0 6.631 1.791 2.748 0.00 0.00 C+0 HETATM 6 C UNK 0 6.693 -1.059 1.030 0.00 0.00 C+0 HETATM 7 C UNK 0 5.500 -1.176 1.962 0.00 0.00 C+0 HETATM 8 C UNK 0 6.255 -1.528 -0.339 0.00 0.00 C+0 HETATM 9 O UNK 0 5.818 -2.869 -0.396 0.00 0.00 O+0 HETATM 10 C UNK 0 4.884 -1.753 -0.614 0.00 0.00 C+0 HETATM 11 C UNK 0 4.277 -1.753 -2.006 0.00 0.00 C+0 HETATM 12 O UNK 0 3.594 -2.934 -2.169 0.00 0.00 O+0 HETATM 13 C UNK 0 3.484 -0.523 -2.278 0.00 0.00 C+0 HETATM 14 C UNK 0 4.441 0.661 -2.135 0.00 0.00 C+0 HETATM 15 C UNK 0 2.337 -0.301 -1.395 0.00 0.00 C+0 HETATM 16 C UNK 0 1.076 -0.211 -1.852 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.062 0.009 -0.974 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.267 0.087 -1.513 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.365 -0.058 -2.988 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.481 0.309 -0.678 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.072 1.465 -1.183 0.00 0.00 O+0 HETATM 22 C UNK 0 -3.249 2.727 -0.720 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.820 3.659 -1.496 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.866 3.180 0.550 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.362 3.167 0.648 0.00 0.00 C+0 HETATM 26 O UNK 0 -5.680 4.590 0.594 0.00 0.00 O+0 HETATM 27 C UNK 0 -6.001 2.764 1.901 0.00 0.00 C+0 HETATM 28 C UNK 0 -6.585 1.351 2.091 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.553 0.398 1.721 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.481 0.475 2.750 0.00 0.00 C+0 HETATM 31 O UNK 0 -5.407 0.897 0.489 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.663 -1.032 1.391 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.127 -1.392 0.136 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.242 -2.188 -0.003 0.00 0.00 C+0 HETATM 35 C UNK 0 -7.736 -2.571 -1.348 0.00 0.00 C+0 HETATM 36 O UNK 0 -7.836 -2.585 1.031 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.328 -1.657 1.602 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.405 -1.564 0.707 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.410 -0.911 -0.594 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.661 -1.976 -1.463 0.00 0.00 C+0 HETATM 41 H UNK 0 9.610 -1.168 0.009 0.00 0.00 H+0 HETATM 42 H UNK 0 10.447 0.375 0.251 0.00 0.00 H+0 HETATM 43 H UNK 0 9.599 -0.342 1.636 0.00 0.00 H+0 HETATM 44 H UNK 0 8.074 0.381 -0.918 0.00 0.00 H+0 HETATM 45 H UNK 0 8.617 1.684 0.144 0.00 0.00 H+0 HETATM 46 H UNK 0 6.320 1.008 0.673 0.00 0.00 H+0 HETATM 47 H UNK 0 6.775 2.684 2.078 0.00 0.00 H+0 HETATM 48 H UNK 0 6.779 2.066 3.793 0.00 0.00 H+0 HETATM 49 H UNK 0 5.580 1.501 2.625 0.00 0.00 H+0 HETATM 50 H UNK 0 7.501 -1.760 1.365 0.00 0.00 H+0 HETATM 51 H UNK 0 5.120 -2.217 1.932 0.00 0.00 H+0 HETATM 52 H UNK 0 5.787 -0.886 3.000 0.00 0.00 H+0 HETATM 53 H UNK 0 4.699 -0.485 1.633 0.00 0.00 H+0 HETATM 54 H UNK 0 6.987 -1.320 -1.147 0.00 0.00 H+0 HETATM 55 H UNK 0 4.134 -1.803 0.199 0.00 0.00 H+0 HETATM 56 H UNK 0 5.144 -1.776 -2.716 0.00 0.00 H+0 HETATM 57 H UNK 0 4.261 -3.667 -2.140 0.00 0.00 H+0 HETATM 58 H UNK 0 3.193 -0.498 -3.368 0.00 0.00 H+0 HETATM 59 H UNK 0 3.866 1.579 -2.456 0.00 0.00 H+0 HETATM 60 H UNK 0 5.260 0.548 -2.843 0.00 0.00 H+0 HETATM 61 H UNK 0 4.709 0.827 -1.094 0.00 0.00 H+0 HETATM 62 H UNK 0 2.437 -0.195 -0.325 0.00 0.00 H+0 HETATM 63 H UNK 0 0.973 -0.321 -2.921 0.00 0.00 H+0 HETATM 64 H UNK 0 0.041 0.112 0.100 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.918 -1.004 -3.295 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.377 0.157 -3.390 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.663 0.729 -3.430 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.136 0.500 0.349 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.416 4.213 0.719 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.331 2.615 1.341 0.00 0.00 H+0 HETATM 71 H UNK 0 -5.889 2.930 -0.315 0.00 0.00 H+0 HETATM 72 H UNK 0 -5.452 4.971 1.470 0.00 0.00 H+0 HETATM 73 H UNK 0 -6.924 3.390 2.144 0.00 0.00 H+0 HETATM 74 H UNK 0 -5.321 3.050 2.732 0.00 0.00 H+0 HETATM 75 H UNK 0 -7.522 1.321 1.500 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.852 1.297 3.145 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.580 -0.399 3.474 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.446 0.471 2.354 0.00 0.00 H+0 HETATM 79 H UNK 0 -4.556 1.340 3.437 0.00 0.00 H+0 HETATM 80 H UNK 0 -6.047 0.558 -0.146 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.333 -1.492 2.147 0.00 0.00 H+0 HETATM 82 H UNK 0 -7.130 -3.393 -1.797 0.00 0.00 H+0 HETATM 83 H UNK 0 -8.782 -2.937 -1.320 0.00 0.00 H+0 HETATM 84 H UNK 0 -7.638 -1.720 -2.076 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.113 -2.214 2.545 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.437 -2.061 0.985 0.00 0.00 H+0 HETATM 87 H UNK 0 -4.315 -0.820 -1.162 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.978 -1.893 -2.488 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.588 -1.933 -1.244 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.966 -3.006 -1.117 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 44 45 CONECT 3 2 4 6 46 CONECT 4 3 5 CONECT 5 4 47 48 49 CONECT 6 3 7 8 50 CONECT 7 6 51 52 53 CONECT 8 6 9 10 54 CONECT 9 8 10 CONECT 10 9 11 8 55 CONECT 11 10 12 13 56 CONECT 12 11 57 CONECT 13 11 14 15 58 CONECT 14 13 59 60 61 CONECT 15 13 16 62 CONECT 16 15 17 63 CONECT 17 16 18 64 CONECT 18 17 19 20 CONECT 19 18 65 66 67 CONECT 20 18 21 39 68 CONECT 21 20 22 CONECT 22 21 23 24 CONECT 23 22 CONECT 24 22 25 69 70 CONECT 25 24 26 27 71 CONECT 26 25 72 CONECT 27 25 28 73 74 CONECT 28 27 29 75 76 CONECT 29 28 30 31 32 CONECT 30 29 77 78 79 CONECT 31 29 80 CONECT 32 29 33 37 81 CONECT 33 32 34 CONECT 34 33 35 36 CONECT 35 34 82 83 84 CONECT 36 34 CONECT 37 32 38 85 CONECT 38 37 39 86 CONECT 39 38 40 20 87 CONECT 40 39 88 89 90 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 2 CONECT 45 2 CONECT 46 3 CONECT 47 5 CONECT 48 5 CONECT 49 5 CONECT 50 6 CONECT 51 7 CONECT 52 7 CONECT 53 7 CONECT 54 8 CONECT 55 10 CONECT 56 11 CONECT 57 12 CONECT 58 13 CONECT 59 14 CONECT 60 14 CONECT 61 14 CONECT 62 15 CONECT 63 16 CONECT 64 17 CONECT 65 19 CONECT 66 19 CONECT 67 19 CONECT 68 20 CONECT 69 24 CONECT 70 24 CONECT 71 25 CONECT 72 26 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 28 CONECT 77 30 CONECT 78 30 CONECT 79 30 CONECT 80 31 CONECT 81 32 CONECT 82 35 CONECT 83 35 CONECT 84 35 CONECT 85 37 CONECT 86 38 CONECT 87 39 CONECT 88 40 CONECT 89 40 CONECT 90 40 MASTER 0 0 0 0 0 0 0 0 90 0 182 0 END SMILES for NP0022519 (FD-895)[H]O[C@@]([H])([C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])\C([H])=C([H])/[C@]1([H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])O[C@]1([H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0022519 (FD-895)InChI=1S/C31H50O9/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3/b11-10+,14-13-,19-12+/t18-,20+,21-,23-,24+,25+,27+,28-,29-,30-,31+/m1/s1 3D Structure for NP0022519 (FD-895) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C31H50O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 566.7320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 566.34548 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4Z,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4Z,6S,7S,10R)-7,10-dihydroxy-2-[(2E,4E,6R,7S)-7-hydroxy-7-[(2R,3R)-3-[(2R,3S)-3-methoxypentan-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(OC)C(C)C1OC1C(O)C(C)\C=C\C=C(/C)C1OC(=O)CC(O)CCC(C)(O)C(OC(C)=O)\C=C/C1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C31H50O9/c1-9-24(37-8)21(5)29-30(40-29)27(35)18(2)11-10-12-19(3)28-20(4)13-14-25(38-22(6)32)31(7,36)16-15-23(33)17-26(34)39-28/h10-14,18,20-21,23-25,27-30,33,35-36H,9,15-17H2,1-8H3/b11-10+,14-13-,19-12+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LDCZLUDGHYDTHV-IREYKCBRSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA012927 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 11224101 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 22186015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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