Showing NP-Card for trigonosin A (NP0035813)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 19:09:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:07:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0035813 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | trigonosin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | trigonosin A is found in Trigonostemon thyrsoideum. trigonosin A was first documented in 2011 (Li, S. -F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0035813 (trigonosin A)
Mrv1652306202121093D
81 88 0 0 0 0 999 V2000
-1.3277 4.0008 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 3.0217 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 3.3051 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 1.6138 -0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3192 0.6664 -1.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 -0.0758 -1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4898 -0.6547 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -0.7757 -4.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 -1.3289 -5.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -1.7776 -5.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 -1.6781 -3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -1.1250 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 0.8545 -0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 1.4649 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8112 0.4712 1.1407 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1971 0.3091 1.7220 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8693 -0.9284 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -0.5900 2.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8602 -0.2406 3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -1.5937 3.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5774 -1.2015 4.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -1.7891 3.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5255 -0.6494 3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 -3.0608 3.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7201 -2.7197 4.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 -4.0966 2.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4001 -5.2340 2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 -3.2262 1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2371 -2.0385 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0476 -0.7846 0.5987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5855 -1.1622 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -0.3979 0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2225 -1.2622 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 1.1267 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8854 1.3639 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 1.5309 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 1.4985 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 1.7643 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 1.8296 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2948 2.0523 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5165 2.2109 -2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5784 2.1479 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 1.9255 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 4.9837 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 3.8691 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 4.3442 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 2.6677 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 3.1309 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 -0.4385 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -1.4118 -6.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -2.2090 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4358 -2.0330 -3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -1.0597 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 2.4221 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2281 0.9544 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 1.2218 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 0.3016 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -1.1463 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 0.3959 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 -2.5562 3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8695 -0.5243 4.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -1.0345 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 -3.4233 4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 -3.4715 4.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 -4.5219 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 -4.8773 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 -5.7783 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -5.9425 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -2.9177 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -3.7677 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -2.4920 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -0.5518 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.8782 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -2.2968 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -1.2829 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 1.7077 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 1.7097 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 2.1020 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 2.3840 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5313 2.2716 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4748 1.8776 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0 0 0 0
22 29 1 0 0 0 0
26 27 1 0 0 0 0
15 16 1 0 0 0 0
24 25 1 0 0 0 0
29 30 1 0 0 0 0
22 23 1 6 0 0 0
22 20 1 0 0 0 0
20 21 1 0 0 0 0
18 19 1 1 0 0 0
30 32 1 0 0 0 0
15 55 1 1 0 0 0
15 14 1 0 0 0 0
4 2 1 6 0 0 0
14 4 1 0 0 0 0
2 3 1 0 0 0 0
4 34 1 0 0 0 0
2 1 2 3 0 0 0
34 32 1 0 0 0 0
35 36 1 0 0 0 0
16 18 1 0 0 0 0
36 38 1 0 0 0 0
34 35 1 0 0 0 0
36 37 2 0 0 0 0
29 28 1 0 0 0 0
38 39 2 0 0 0 0
32 33 1 0 0 0 0
39 40 1 0 0 0 0
28 26 1 0 0 0 0
40 41 2 0 0 0 0
29 71 1 6 0 0 0
41 42 1 0 0 0 0
26 24 1 0 0 0 0
42 43 2 0 0 0 0
43 38 1 0 0 0 0
16 17 1 0 0 0 0
5 6 1 0 0 0 0
13 6 1 0 0 0 0
18 17 1 0 0 0 0
6 7 1 6 0 0 0
24 22 1 0 0 0 0
7 8 2 0 0 0 0
4 5 1 0 0 0 0
8 9 1 0 0 0 0
30 15 1 0 0 0 0
9 10 2 0 0 0 0
30 31 1 6 0 0 0
10 11 1 0 0 0 0
20 18 1 0 0 0 0
11 12 2 0 0 0 0
12 7 1 0 0 0 0
31 6 1 0 0 0 0
16 56 1 1 0 0 0
20 60 1 1 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
26 65 1 6 0 0 0
24 63 1 1 0 0 0
14 54 1 1 0 0 0
34 76 1 1 0 0 0
32 72 1 1 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
25 64 1 0 0 0 0
23 62 1 0 0 0 0
21 61 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
3 46 1 0 0 0 0
3 47 1 0 0 0 0
3 48 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
8 49 1 0 0 0 0
9 50 1 0 0 0 0
10 51 1 0 0 0 0
11 52 1 0 0 0 0
12 53 1 0 0 0 0
M END
3D MOL for NP0035813 (trigonosin A)
RDKit 3D
81 88 0 0 0 0 0 0 0 0999 V2000
-1.3277 4.0008 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 3.0217 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 3.3051 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 1.6138 -0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3192 0.6664 -1.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 -0.0758 -1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4898 -0.6547 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -0.7757 -4.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 -1.3289 -5.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -1.7776 -5.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 -1.6781 -3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -1.1250 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 0.8545 -0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 1.4649 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8112 0.4712 1.1407 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1971 0.3091 1.7220 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8693 -0.9284 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -0.5900 2.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8602 -0.2406 3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -1.5937 3.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5774 -1.2015 4.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -1.7891 3.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5255 -0.6494 3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 -3.0608 3.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7201 -2.7197 4.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 -4.0966 2.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4001 -5.2340 2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 -3.2262 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 -2.0385 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0476 -0.7846 0.5987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5855 -1.1622 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -0.3979 0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2225 -1.2622 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 1.1267 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8854 1.3639 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 1.5309 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 1.4985 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 1.7643 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 1.8296 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2948 2.0523 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5165 2.2109 -2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5784 2.1479 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 1.9255 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 4.9837 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 3.8691 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 4.3442 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 2.6677 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 3.1309 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 -0.4385 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -1.4118 -6.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -2.2090 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4358 -2.0330 -3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -1.0597 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 2.4221 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2281 0.9544 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 1.2218 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 0.3016 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -1.1463 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 0.3959 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 -2.5562 3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8695 -0.5243 4.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -1.0345 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 -3.4233 4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 -3.4715 4.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 -4.5219 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 -4.8773 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 -5.7783 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -5.9425 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -2.9177 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -3.7677 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -2.4920 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -0.5518 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.8782 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -2.2968 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -1.2829 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 1.7077 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 1.7097 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 2.1020 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 2.3840 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5313 2.2716 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4748 1.8776 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0
22 29 1 0
26 27 1 0
15 16 1 0
24 25 1 0
29 30 1 0
22 23 1 6
22 20 1 0
20 21 1 0
18 19 1 1
30 32 1 0
15 55 1 1
15 14 1 0
4 2 1 6
14 4 1 0
2 3 1 0
4 34 1 0
2 1 2 3
34 32 1 0
35 36 1 0
16 18 1 0
36 38 1 0
34 35 1 0
36 37 2 0
29 28 1 0
38 39 2 0
32 33 1 0
39 40 1 0
28 26 1 0
40 41 2 0
29 71 1 6
41 42 1 0
26 24 1 0
42 43 2 0
43 38 1 0
16 17 1 0
5 6 1 0
13 6 1 0
18 17 1 0
6 7 1 6
24 22 1 0
7 8 2 0
4 5 1 0
8 9 1 0
30 15 1 0
9 10 2 0
30 31 1 6
10 11 1 0
20 18 1 0
11 12 2 0
12 7 1 0
31 6 1 0
16 56 1 1
20 60 1 1
28 69 1 0
28 70 1 0
26 65 1 6
24 63 1 1
14 54 1 1
34 76 1 1
32 72 1 1
33 73 1 0
33 74 1 0
33 75 1 0
27 66 1 0
27 67 1 0
27 68 1 0
25 64 1 0
23 62 1 0
21 61 1 0
19 57 1 0
19 58 1 0
19 59 1 0
3 46 1 0
3 47 1 0
3 48 1 0
1 44 1 0
1 45 1 0
39 77 1 0
40 78 1 0
41 79 1 0
42 80 1 0
43 81 1 0
8 49 1 0
9 50 1 0
10 51 1 0
11 52 1 0
12 53 1 0
M END
3D SDF for NP0035813 (trigonosin A)
Mrv1652306202121093D
81 88 0 0 0 0 999 V2000
-1.3277 4.0008 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 3.0217 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 3.3051 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 1.6138 -0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3192 0.6664 -1.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 -0.0758 -1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4898 -0.6547 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -0.7757 -4.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 -1.3289 -5.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -1.7776 -5.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 -1.6781 -3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -1.1250 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 0.8545 -0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 1.4649 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8112 0.4712 1.1407 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1971 0.3091 1.7220 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8693 -0.9284 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -0.5900 2.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8602 -0.2406 3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -1.5937 3.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5774 -1.2015 4.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -1.7891 3.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5255 -0.6494 3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 -3.0608 3.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7201 -2.7197 4.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 -4.0966 2.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4001 -5.2340 2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 -3.2262 1.3465 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2371 -2.0385 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0476 -0.7846 0.5987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5855 -1.1622 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -0.3979 0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2225 -1.2622 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 1.1267 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8854 1.3639 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 1.5309 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 1.4985 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 1.7643 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 1.8296 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2948 2.0523 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5165 2.2109 -2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5784 2.1479 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 1.9255 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 4.9837 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 3.8691 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 4.3442 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 2.6677 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 3.1309 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 -0.4385 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -1.4118 -6.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -2.2090 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4358 -2.0330 -3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -1.0597 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 2.4221 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2281 0.9544 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 1.2218 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 0.3016 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -1.1463 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 0.3959 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 -2.5562 3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8695 -0.5243 4.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -1.0345 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 -3.4233 4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 -3.4715 4.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 -4.5219 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 -4.8773 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 -5.7783 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -5.9425 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -2.9177 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -3.7677 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -2.4920 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -0.5518 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.8782 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -2.2968 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -1.2829 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 1.7077 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 1.7097 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 2.1020 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 2.3840 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5313 2.2716 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4748 1.8776 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0 0 0 0
22 29 1 0 0 0 0
26 27 1 0 0 0 0
15 16 1 0 0 0 0
24 25 1 0 0 0 0
29 30 1 0 0 0 0
22 23 1 6 0 0 0
22 20 1 0 0 0 0
20 21 1 0 0 0 0
18 19 1 1 0 0 0
30 32 1 0 0 0 0
15 55 1 1 0 0 0
15 14 1 0 0 0 0
4 2 1 6 0 0 0
14 4 1 0 0 0 0
2 3 1 0 0 0 0
4 34 1 0 0 0 0
2 1 2 3 0 0 0
34 32 1 0 0 0 0
35 36 1 0 0 0 0
16 18 1 0 0 0 0
36 38 1 0 0 0 0
34 35 1 0 0 0 0
36 37 2 0 0 0 0
29 28 1 0 0 0 0
38 39 2 0 0 0 0
32 33 1 0 0 0 0
39 40 1 0 0 0 0
28 26 1 0 0 0 0
40 41 2 0 0 0 0
29 71 1 6 0 0 0
41 42 1 0 0 0 0
26 24 1 0 0 0 0
42 43 2 0 0 0 0
43 38 1 0 0 0 0
16 17 1 0 0 0 0
5 6 1 0 0 0 0
13 6 1 0 0 0 0
18 17 1 0 0 0 0
6 7 1 6 0 0 0
24 22 1 0 0 0 0
7 8 2 0 0 0 0
4 5 1 0 0 0 0
8 9 1 0 0 0 0
30 15 1 0 0 0 0
9 10 2 0 0 0 0
30 31 1 6 0 0 0
10 11 1 0 0 0 0
20 18 1 0 0 0 0
11 12 2 0 0 0 0
12 7 1 0 0 0 0
31 6 1 0 0 0 0
16 56 1 1 0 0 0
20 60 1 1 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
26 65 1 6 0 0 0
24 63 1 1 0 0 0
14 54 1 1 0 0 0
34 76 1 1 0 0 0
32 72 1 1 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
25 64 1 0 0 0 0
23 62 1 0 0 0 0
21 61 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
3 46 1 0 0 0 0
3 47 1 0 0 0 0
3 48 1 0 0 0 0
1 44 1 0 0 0 0
1 45 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
43 81 1 0 0 0 0
8 49 1 0 0 0 0
9 50 1 0 0 0 0
10 51 1 0 0 0 0
11 52 1 0 0 0 0
12 53 1 0 0 0 0
M END
> <DATABASE_ID>
NP0035813
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(O[H])[C@]([H])(O[H])[C@]1(O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]21O4)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C34H38O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1
> <INCHI_KEY>
VOVLVSQLMDTVFG-NKUBGPCUSA-N
> <FORMULA>
C34H38O9
> <MOLECULAR_WEIGHT>
590.669
> <EXACT_MASS>
590.251582804
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
81
> <JCHEM_AVERAGE_POLARIZABILITY>
62.68822642460501
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadecan-17-yl benzoate
> <ALOGPS_LOGP>
3.34
> <JCHEM_LOGP>
4.252345313333334
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.600560811987545
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.337926364710409
> <JCHEM_PKA_STRONGEST_BASIC>
-3.365240622004456
> <JCHEM_POLAR_SURFACE_AREA>
127.21000000000001
> <JCHEM_REFRACTIVITY>
151.94239999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.44e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadecan-17-yl benzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0035813 (trigonosin A)
RDKit 3D
81 88 0 0 0 0 0 0 0 0999 V2000
-1.3277 4.0008 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 3.0217 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 3.3051 -2.6409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 1.6138 -0.8144 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3192 0.6664 -1.8967 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8614 -0.0758 -1.5947 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4898 -0.6547 -2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7727 -0.7757 -4.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 -1.3289 -5.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 -1.7776 -5.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4098 -1.6781 -3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -1.1250 -2.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7582 0.8545 -0.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8896 1.4649 -0.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8112 0.4712 1.1407 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1971 0.3091 1.7220 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8693 -0.9284 1.5093 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5952 -0.5900 2.8881 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8602 -0.2406 3.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6994 -1.5937 3.5856 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5774 -1.2015 4.9649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2669 -1.7891 3.0423 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5255 -0.6494 3.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 -3.0608 3.6894 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7201 -2.7197 4.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4072 -4.0966 2.5634 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4001 -5.2340 2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7260 -3.2262 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 -2.0385 1.5136 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0476 -0.7846 0.5987 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5855 -1.1622 -0.6972 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4761 -0.3979 0.3919 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2225 -1.2622 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6301 1.1267 0.0661 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8854 1.3639 -0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9756 1.5309 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9866 1.4985 1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1844 1.7643 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 1.8296 -2.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2948 2.0523 -2.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5165 2.2109 -2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5784 2.1479 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4161 1.9255 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3723 4.9837 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9378 3.8691 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1825 4.3442 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0273 2.6677 -3.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3404 3.1309 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2604 -0.4385 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 -1.4118 -6.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1469 -2.2090 -6.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4358 -2.0330 -3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -1.0597 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3138 2.4221 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2281 0.9544 1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 1.2218 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5701 0.3016 2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3608 -1.1463 3.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6322 0.3959 4.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2263 -2.5562 3.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8695 -0.5243 4.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3857 -1.0345 3.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1557 -3.4233 4.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 -3.4715 4.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 -4.5219 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4347 -4.8773 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 -5.7783 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3218 -5.9425 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -2.9177 1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5498 -3.7677 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 -2.4920 1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9994 -0.5518 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 -0.8782 -1.6746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8833 -2.2968 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2938 -1.2829 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 1.7077 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1870 1.7097 -2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2483 2.1020 -3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4221 2.3840 -2.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5313 2.2716 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4748 1.8776 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
14 13 1 0
22 29 1 0
26 27 1 0
15 16 1 0
24 25 1 0
29 30 1 0
22 23 1 6
22 20 1 0
20 21 1 0
18 19 1 1
30 32 1 0
15 55 1 1
15 14 1 0
4 2 1 6
14 4 1 0
2 3 1 0
4 34 1 0
2 1 2 3
34 32 1 0
35 36 1 0
16 18 1 0
36 38 1 0
34 35 1 0
36 37 2 0
29 28 1 0
38 39 2 0
32 33 1 0
39 40 1 0
28 26 1 0
40 41 2 0
29 71 1 6
41 42 1 0
26 24 1 0
42 43 2 0
43 38 1 0
16 17 1 0
5 6 1 0
13 6 1 0
18 17 1 0
6 7 1 6
24 22 1 0
7 8 2 0
4 5 1 0
8 9 1 0
30 15 1 0
9 10 2 0
30 31 1 6
10 11 1 0
20 18 1 0
11 12 2 0
12 7 1 0
31 6 1 0
16 56 1 1
20 60 1 1
28 69 1 0
28 70 1 0
26 65 1 6
24 63 1 1
14 54 1 1
34 76 1 1
32 72 1 1
33 73 1 0
33 74 1 0
33 75 1 0
27 66 1 0
27 67 1 0
27 68 1 0
25 64 1 0
23 62 1 0
21 61 1 0
19 57 1 0
19 58 1 0
19 59 1 0
3 46 1 0
3 47 1 0
3 48 1 0
1 44 1 0
1 45 1 0
39 77 1 0
40 78 1 0
41 79 1 0
42 80 1 0
43 81 1 0
8 49 1 0
9 50 1 0
10 51 1 0
11 52 1 0
12 53 1 0
M END
PDB for NP0035813 (trigonosin A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -1.328 4.001 -0.905 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.558 3.022 -1.416 0.00 0.00 C+0 HETATM 3 C UNK 0 0.280 3.305 -2.641 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.441 1.614 -0.814 0.00 0.00 C+0 HETATM 5 O UNK 0 -0.319 0.666 -1.897 0.00 0.00 O+0 HETATM 6 C UNK 0 0.861 -0.076 -1.595 0.00 0.00 C+0 HETATM 7 C UNK 0 1.490 -0.655 -2.846 0.00 0.00 C+0 HETATM 8 C UNK 0 0.773 -0.776 -4.049 0.00 0.00 C+0 HETATM 9 C UNK 0 1.368 -1.329 -5.185 0.00 0.00 C+0 HETATM 10 C UNK 0 2.686 -1.778 -5.136 0.00 0.00 C+0 HETATM 11 C UNK 0 3.410 -1.678 -3.950 0.00 0.00 C+0 HETATM 12 C UNK 0 2.816 -1.125 -2.814 0.00 0.00 C+0 HETATM 13 O UNK 0 1.758 0.855 -0.995 0.00 0.00 O+0 HETATM 14 C UNK 0 0.890 1.465 -0.037 0.00 0.00 C+0 HETATM 15 C UNK 0 0.811 0.471 1.141 0.00 0.00 C+0 HETATM 16 C UNK 0 2.197 0.309 1.722 0.00 0.00 C+0 HETATM 17 O UNK 0 2.869 -0.928 1.509 0.00 0.00 O+0 HETATM 18 C UNK 0 2.595 -0.590 2.888 0.00 0.00 C+0 HETATM 19 C UNK 0 3.860 -0.241 3.633 0.00 0.00 C+0 HETATM 20 C UNK 0 1.699 -1.594 3.586 0.00 0.00 C+0 HETATM 21 O UNK 0 1.577 -1.202 4.965 0.00 0.00 O+0 HETATM 22 C UNK 0 0.267 -1.789 3.042 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.526 -0.649 3.434 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.383 -3.061 3.689 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.720 -2.720 4.096 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.407 -4.097 2.563 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.400 -5.234 2.743 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.726 -3.226 1.347 0.00 0.00 C+0 HETATM 29 C UNK 0 0.237 -2.038 1.514 0.00 0.00 C+0 HETATM 30 C UNK 0 0.048 -0.785 0.599 0.00 0.00 C+0 HETATM 31 O UNK 0 0.586 -1.162 -0.697 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.476 -0.398 0.392 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.223 -1.262 -0.656 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.630 1.127 0.066 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.885 1.364 -0.614 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.976 1.531 0.171 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.987 1.498 1.391 0.00 0.00 O+0 HETATM 38 C UNK 0 -5.184 1.764 -0.663 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.130 1.830 -2.063 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.295 2.052 -2.800 0.00 0.00 C+0 HETATM 41 C UNK 0 -7.516 2.211 -2.147 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.578 2.148 -0.755 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.416 1.926 -0.014 0.00 0.00 C+0 HETATM 44 H UNK 0 -1.372 4.984 -1.367 0.00 0.00 H+0 HETATM 45 H UNK 0 -1.938 3.869 -0.018 0.00 0.00 H+0 HETATM 46 H UNK 0 0.183 4.344 -2.974 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.027 2.668 -3.476 0.00 0.00 H+0 HETATM 48 H UNK 0 1.340 3.131 -2.435 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.260 -0.439 -4.105 0.00 0.00 H+0 HETATM 50 H UNK 0 0.799 -1.412 -6.108 0.00 0.00 H+0 HETATM 51 H UNK 0 3.147 -2.209 -6.020 0.00 0.00 H+0 HETATM 52 H UNK 0 4.436 -2.033 -3.906 0.00 0.00 H+0 HETATM 53 H UNK 0 3.387 -1.060 -1.890 0.00 0.00 H+0 HETATM 54 H UNK 0 1.314 2.422 0.288 0.00 0.00 H+0 HETATM 55 H UNK 0 0.228 0.954 1.932 0.00 0.00 H+0 HETATM 56 H UNK 0 2.779 1.222 1.623 0.00 0.00 H+0 HETATM 57 H UNK 0 4.570 0.302 2.998 0.00 0.00 H+0 HETATM 58 H UNK 0 4.361 -1.146 3.991 0.00 0.00 H+0 HETATM 59 H UNK 0 3.632 0.396 4.493 0.00 0.00 H+0 HETATM 60 H UNK 0 2.226 -2.556 3.577 0.00 0.00 H+0 HETATM 61 H UNK 0 0.870 -0.524 4.964 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.386 -1.034 3.724 0.00 0.00 H+0 HETATM 63 H UNK 0 0.156 -3.423 4.571 0.00 0.00 H+0 HETATM 64 H UNK 0 -2.060 -3.471 4.616 0.00 0.00 H+0 HETATM 65 H UNK 0 0.599 -4.522 2.448 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.435 -4.877 2.774 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.198 -5.778 3.672 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.322 -5.942 1.912 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.775 -2.918 1.391 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.550 -3.768 0.412 0.00 0.00 H+0 HETATM 71 H UNK 0 1.198 -2.492 1.230 0.00 0.00 H+0 HETATM 72 H UNK 0 -1.999 -0.552 1.344 0.00 0.00 H+0 HETATM 73 H UNK 0 -2.124 -0.878 -1.675 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.883 -2.297 -0.690 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.294 -1.283 -0.426 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.621 1.708 0.998 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.187 1.710 -2.592 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.248 2.102 -3.885 0.00 0.00 H+0 HETATM 79 H UNK 0 -8.422 2.384 -2.723 0.00 0.00 H+0 HETATM 80 H UNK 0 -8.531 2.272 -0.246 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.475 1.878 1.072 0.00 0.00 H+0 CONECT 1 2 44 45 CONECT 2 4 3 1 CONECT 3 2 46 47 48 CONECT 4 2 14 34 5 CONECT 5 6 4 CONECT 6 5 13 7 31 CONECT 7 6 8 12 CONECT 8 7 9 49 CONECT 9 8 10 50 CONECT 10 9 11 51 CONECT 11 10 12 52 CONECT 12 11 7 53 CONECT 13 14 6 CONECT 14 13 15 4 54 CONECT 15 16 55 14 30 CONECT 16 15 18 17 56 CONECT 17 16 18 CONECT 18 19 16 17 20 CONECT 19 18 57 58 59 CONECT 20 22 21 18 60 CONECT 21 20 61 CONECT 22 29 23 20 24 CONECT 23 22 62 CONECT 24 25 26 22 63 CONECT 25 24 64 CONECT 26 27 28 24 65 CONECT 27 26 66 67 68 CONECT 28 29 26 69 70 CONECT 29 22 30 28 71 CONECT 30 29 32 15 31 CONECT 31 30 6 CONECT 32 30 34 33 72 CONECT 33 32 73 74 75 CONECT 34 4 32 35 76 CONECT 35 36 34 CONECT 36 35 38 37 CONECT 37 36 CONECT 38 36 39 43 CONECT 39 38 40 77 CONECT 40 39 41 78 CONECT 41 40 42 79 CONECT 42 41 43 80 CONECT 43 42 38 81 CONECT 44 1 CONECT 45 1 CONECT 46 3 CONECT 47 3 CONECT 48 3 CONECT 49 8 CONECT 50 9 CONECT 51 10 CONECT 52 11 CONECT 53 12 CONECT 54 14 CONECT 55 15 CONECT 56 16 CONECT 57 19 CONECT 58 19 CONECT 59 19 CONECT 60 20 CONECT 61 21 CONECT 62 23 CONECT 63 24 CONECT 64 25 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 29 CONECT 72 32 CONECT 73 33 CONECT 74 33 CONECT 75 33 CONECT 76 34 CONECT 77 39 CONECT 78 40 CONECT 79 41 CONECT 80 42 CONECT 81 43 MASTER 0 0 0 0 0 0 0 0 81 0 176 0 END SMILES for NP0035813 (trigonosin A)[H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(O[H])[C@]([H])(O[H])[C@]1(O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]21O4)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] INCHI for NP0035813 (trigonosin A)InChI=1S/C34H38O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1 3D Structure for NP0035813 (trigonosin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C34H38O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 590.6690 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 590.25158 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadecan-17-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,4S,5S,6R,7S,8R,10S,11S,12R,14S,16S,17S,18R)-5,6,7-trihydroxy-4,8,18-trimethyl-14-phenyl-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadecan-17-yl benzoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@@]1([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]2([H])[C@]1(O[H])[C@]([H])(O[H])[C@]1(O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]3(C(=C([H])[H])C([H])([H])[H])[C@@]([H])(OC(=O)C3=C([H])C([H])=C([H])C([H])=C3[H])[C@@]([H])(C([H])([H])[H])[C@]21O4)C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C34H38O9/c1-17(2)32-25(39-28(36)20-12-8-6-9-13-20)19(4)33-22-16-18(3)24(35)31(22,38)29(37)30(5)26(40-30)23(33)27(32)41-34(42-32,43-33)21-14-10-7-11-15-21/h6-15,18-19,22-27,29,35,37-38H,1,16H2,2-5H3/t18-,19+,22+,23-,24-,25-,26-,27+,29+,30-,31+,32-,33-,34+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VOVLVSQLMDTVFG-NKUBGPCUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
