Showing NP-Card for Saccharocarcin D (NP0061449)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 06:14:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 06:14:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061449 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saccharocarcin D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saccharocarcin D is found in Lechevalieria aerocolonigenes subsp. antibiotica. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0061449 (Saccharocarcin D)
Mrv1652304282208142D
87 96 0 0 1 0 999 V2000
3.1318 1.6629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1335 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 0.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9397 1.3351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3678 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 3.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 1.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9628 0.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5979 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 -0.9043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3459 -1.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6536 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -2.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7424 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -3.9717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3155 -3.5979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2715 -2.7740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9630 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -4.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -4.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 -2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -4.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 -4.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 0.4308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2354 1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6840 1.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5079 1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 1.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4345 0.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8097 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6337 -0.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0823 0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9062 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2815 -0.4735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8328 -1.1658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0089 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2080 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1054 -0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5541 0.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1788 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6275 1.6035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4514 1.5611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8266 0.8264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3780 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6505 0.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0258 0.0492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8497 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2249 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7763 -1.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9524 -1.3778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5771 -0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5037 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1515 -2.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9001 2.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7240 2.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1726 2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9966 2.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3718 2.1262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9231 1.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0992 1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2984 0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1957 2.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4452 3.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2522 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7071 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 3 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
5 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
4 22 1 0 0 0 0
21 23 1 0 0 0 0
20 24 1 6 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 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
25 30 1 0 0 0 0
29 31 1 6 0 0 0
28 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
27 36 1 6 0 0 0
27 37 1 1 0 0 0
19 38 1 1 0 0 0
17 39 1 0 0 0 0
16 40 1 1 0 0 0
40 41 2 0 0 0 0
42 41 1 1 0 0 0
43 42 1 6 0 0 0
15 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
47 48 1 6 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
49 54 1 0 0 0 0
53 55 1 6 0 0 0
52 56 1 6 0 0 0
57 56 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
57 62 1 0 0 0 0
61 63 1 6 0 0 0
64 63 1 1 0 0 0
64 65 1 0 0 0 0
65 66 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
64 69 1 0 0 0 0
68 70 1 6 0 0 0
67 71 1 1 0 0 0
60 72 1 6 0 0 0
73 72 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
73 78 1 0 0 0 0
77 79 1 6 0 0 0
76 80 1 6 0 0 0
75 81 1 6 0 0 0
59 82 1 6 0 0 0
46 83 1 6 0 0 0
44 84 1 1 0 0 0
15 85 1 6 0 0 0
1 86 1 6 0 0 0
86 87 1 0 0 0 0
M END
3D MOL for NP0061449 (Saccharocarcin D)
RDKit 3D
188197 0 0 0 0 0 0 0 0999 V2000
-8.5817 0.5430 -7.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9503 -0.2613 -5.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3433 0.3020 -4.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6274 -0.6902 -3.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8645 -0.7355 -2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7095 0.1431 -2.2094 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1251 1.1167 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9257 1.0580 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7472 2.4418 0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8580 -0.0520 1.1036 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.2117 -0.4231 1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9587 -0.0841 2.2544 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0353 0.9574 1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2897 0.2798 1.3904 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4628 1.1500 1.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1934 0.2117 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4635 -1.0784 1.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.7668 -1.6428 1.9225 N 0 0 0 0 0 0 0 0 0 0 0 0
-13.1539 -2.7227 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5258 -3.2366 1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2984 -3.2568 0.3632 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7502 -1.1790 3.2946 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2708 -0.2880 4.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4077 -1.0867 3.0692 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8934 -1.1136 1.1889 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0635 -2.3659 0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6320 -1.0997 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 -0.8554 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3018 -1.7585 1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3121 0.3342 0.5833 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5486 1.3197 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2845 1.5300 1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4080 0.7953 0.4992 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8251 1.6845 0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8637 1.3804 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1654 2.2213 2.1921 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4342 1.5031 3.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 0.4967 3.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 1.0090 2.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8862 0.7838 2.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6505 0.3157 1.6334 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4109 -0.9578 1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6768 -0.9568 1.0331 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3986 -0.4796 -0.2206 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7838 -1.4069 -1.1728 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6098 -1.9041 -1.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0598 -3.1683 -2.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5102 -3.0103 -3.0752 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7303 -3.5838 -4.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8280 -1.5374 -3.1965 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1453 -1.3306 -3.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7766 -0.8658 -1.9975 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6398 0.0035 1.7739 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5595 0.5713 0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8878 0.3733 1.2852 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5945 -0.1214 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0102 -0.4955 0.3854 C 0 0 2 0 0 0 0 0 0 0 0 0
14.1133 -1.7062 1.0223 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6676 0.6511 1.1155 C 0 0 2 0 0 0 0 0 0 0 0 0
15.7764 0.1387 1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7727 1.3165 2.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7287 0.4424 3.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5177 1.6076 1.5986 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7127 1.1349 2.2376 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5020 2.4238 2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6604 1.2713 1.3163 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4601 2.5432 2.2043 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9159 3.2253 3.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2562 2.9586 1.8167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2243 1.6461 -1.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6700 2.1725 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 0.2662 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2686 -0.2833 -1.6661 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7538 -0.2679 -3.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1388 0.5770 -0.7696 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5878 0.2472 -0.7497 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8816 -1.0647 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2233 1.3493 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6482 2.4791 -1.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 1.3349 -2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 0.5744 -3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1881 -0.2946 -4.5097 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2079 0.7178 -3.4627 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8455 0.2799 -4.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2569 2.1794 -3.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3026 2.4524 -2.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3968 3.4671 -1.8057 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6791 0.0620 -7.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4377 0.5395 -7.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3241 1.5684 -6.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0565 -0.2958 -5.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6349 -1.3315 -5.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7283 1.3033 -4.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4809 -1.3893 -3.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0858 -1.4658 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8330 -0.4514 -1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6720 1.9623 -1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6997 2.7302 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1305 2.4306 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4151 3.1836 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7868 0.4512 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2505 0.4777 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3484 1.5551 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7131 1.6754 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3383 0.6452 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8220 1.6190 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1697 2.0392 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5066 0.8768 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8338 -1.7582 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5280 -1.2359 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8913 -3.2555 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1697 -2.5198 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.6390 -4.2156 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9345 -2.2414 3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0311 0.4329 4.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4431 0.3192 4.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6927 -0.8709 5.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5075 -1.6665 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5102 -2.3620 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1022 -2.6300 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6192 -3.2697 0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5775 -1.3144 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5366 -1.8303 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8101 -1.3159 2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5652 -2.7804 2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2208 0.8772 0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 1.8769 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8738 2.2808 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0423 -0.1127 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4753 2.6963 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 3.0232 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 2.1794 4.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5643 0.9218 3.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 -0.4795 2.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0951 0.3052 4.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4269 0.6230 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0992 0.1846 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8293 -1.8530 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7590 -0.9547 2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1210 -1.9520 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2249 -2.2959 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7796 -2.1135 -1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3169 -1.0981 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4829 -3.3010 -3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9134 -3.9993 -1.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1943 -3.5154 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4221 -2.9029 -4.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0202 -1.1103 -3.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8880 -2.1031 -3.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9899 -1.2395 -5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5951 -0.3466 -3.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1142 -0.4971 2.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0350 -0.2426 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6716 0.7693 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0478 -0.9247 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5631 -0.5731 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7491 -2.2804 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1010 1.3788 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1790 -0.6416 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2524 2.2753 2.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5939 0.7146 3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8204 0.5898 3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8721 -0.6468 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3449 0.9730 3.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9915 2.5930 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2820 2.3474 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8636 3.2865 2.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2751 2.8078 1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8317 3.8253 3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0678 2.5196 4.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1444 3.9831 3.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6507 2.3322 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3588 1.6347 -0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 3.2572 -1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9957 2.0718 -2.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 -0.4335 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 0.3764 -2.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 -1.3172 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 0.4116 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6336 -1.2690 -3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7727 0.1464 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 1.5869 -1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -1.7220 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 -1.6822 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6321 -1.1400 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4406 -1.2909 -4.4868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5031 0.9385 -5.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5671 -0.7626 -4.9943 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 84 1 0
84 83 1 0
83 85 1 1
85 86 1 0
86 87 2 0
86 80 1 0
80 81 2 0
81 82 1 0
80 78 1 0
78 79 2 0
78 76 1 0
76 77 1 6
76 75 1 0
75 73 1 0
73 74 1 0
73 72 1 0
72 70 1 0
70 71 1 0
70 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
43 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 0
59 60 1 0
59 61 1 0
61 62 1 0
61 63 1 0
53 64 1 0
64 65 1 0
64 66 1 0
39 67 1 0
67 68 1 0
67 69 1 0
34 33 1 0
33 32 1 0
32 31 2 0
31 30 1 0
30 28 1 0
28 29 1 0
28 27 2 0
27 25 1 0
25 26 1 0
25 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 1 6
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
17 22 1 0
22 23 1 0
22 24 1 0
10 8 1 0
8 9 1 0
8 7 2 0
7 6 1 0
6 5 1 0
5 4 2 0
4 3 1 0
81 83 1 0
30 76 1 0
24 12 1 0
6 83 1 0
33 75 1 0
69 36 1 0
66 41 1 0
52 45 1 0
63 55 1 0
1 88 1 0
1 89 1 0
1 90 1 0
2 91 1 0
2 92 1 0
3 93 1 1
84187 1 0
84188 1 0
82186 1 0
77183 1 0
77184 1 0
77185 1 0
75182 1 6
73178 1 1
74179 1 0
74180 1 0
74181 1 0
72176 1 0
72177 1 0
70172 1 6
71173 1 0
71174 1 0
71175 1 0
34130 1 1
36131 1 1
37132 1 0
37133 1 0
38134 1 0
38135 1 0
39136 1 6
41137 1 6
42138 1 0
42139 1 0
43140 1 6
45141 1 1
46142 1 0
46143 1 0
47144 1 0
47145 1 0
48146 1 1
49147 1 0
50148 1 6
51149 1 0
51150 1 0
51151 1 0
53152 1 1
55153 1 1
56154 1 0
56155 1 0
57156 1 6
58157 1 0
59158 1 6
60159 1 0
61160 1 1
62161 1 0
62162 1 0
62163 1 0
64164 1 1
65165 1 0
65166 1 0
65167 1 0
67168 1 6
68169 1 0
68170 1 0
68171 1 0
33129 1 1
32128 1 0
31127 1 0
30126 1 6
29123 1 0
29124 1 0
29125 1 0
27122 1 0
25118 1 1
26119 1 0
26120 1 0
26121 1 0
10101 1 1
12102 1 1
13103 1 0
13104 1 0
15105 1 0
15106 1 0
15107 1 0
16108 1 0
17109 1 6
18110 1 0
20111 1 0
20112 1 0
20113 1 0
22114 1 1
23115 1 0
23116 1 0
23117 1 0
9 98 1 0
9 99 1 0
9100 1 0
7 97 1 0
6 96 1 1
5 95 1 0
4 94 1 0
M END
3D SDF for NP0061449 (Saccharocarcin D)
Mrv1652304282208142D
87 96 0 0 1 0 999 V2000
3.1318 1.6629 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1335 1.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7178 0.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4910 0.6428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9397 1.3351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3678 0.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 2.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5446 2.5251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6302 3.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 1.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 1.2927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1389 0.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0362 1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 2.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4114 1.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9628 0.5156 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5979 0.0153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 -0.9115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 -0.9043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3459 -1.4241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6536 -0.9754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8664 -0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -1.2718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3899 -2.2479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6984 -2.6979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7424 -3.5217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0509 -3.9717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3155 -3.5979 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2715 -2.7740 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9630 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5361 -2.4002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6240 -4.0479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1114 -3.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 -4.1240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1554 -2.8502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 -4.6785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7030 -4.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7139 -0.1256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4218 -0.0271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3380 -0.2191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 -0.2615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6106 0.4308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2354 1.1655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6840 1.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5079 1.8155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8832 1.0807 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4345 0.3884 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8097 -0.3463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6337 -0.3887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0823 0.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9062 0.2612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2815 -0.4735 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8328 -1.1658 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0089 -1.1234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2080 -1.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1054 -0.5159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5541 0.1764 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.1788 0.9112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6275 1.6035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4514 1.5611 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8266 0.8264 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3780 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6505 0.7840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0258 0.0492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8497 0.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2249 -0.7279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7763 -1.4202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9524 -1.3778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.5771 -0.6431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5037 -2.0701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1515 -2.1549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9001 2.2534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7240 2.2110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1726 2.9034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9966 2.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.3718 2.1262 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.9231 1.4339 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0992 1.4763 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2984 0.6992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1957 2.0838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4452 3.5533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2522 2.3382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7071 1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3088 2.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8601 1.9002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 2.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9649 2.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
4 3 1 1 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
1 6 1 0 0 0 0
5 7 1 6 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
5 11 1 0 0 0 0
11 12 1 0 0 0 0
10 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
4 22 1 0 0 0 0
21 23 1 0 0 0 0
20 24 1 6 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 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
25 30 1 0 0 0 0
29 31 1 6 0 0 0
28 32 1 6 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
27 36 1 6 0 0 0
27 37 1 1 0 0 0
19 38 1 1 0 0 0
17 39 1 0 0 0 0
16 40 1 1 0 0 0
40 41 2 0 0 0 0
42 41 1 1 0 0 0
43 42 1 6 0 0 0
15 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
42 47 1 0 0 0 0
47 48 1 6 0 0 0
49 48 1 1 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
49 54 1 0 0 0 0
53 55 1 6 0 0 0
52 56 1 6 0 0 0
57 56 1 1 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
57 62 1 0 0 0 0
61 63 1 6 0 0 0
64 63 1 1 0 0 0
64 65 1 0 0 0 0
65 66 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
64 69 1 0 0 0 0
68 70 1 6 0 0 0
67 71 1 1 0 0 0
60 72 1 6 0 0 0
73 72 1 1 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
73 78 1 0 0 0 0
77 79 1 6 0 0 0
76 80 1 6 0 0 0
75 81 1 6 0 0 0
59 82 1 6 0 0 0
46 83 1 6 0 0 0
44 84 1 1 0 0 0
15 85 1 6 0 0 0
1 86 1 6 0 0 0
86 87 1 0 0 0 0
M END
> <DATABASE_ID>
NP0061449
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC[C@@H]1C[C@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]4[C@@H](C)C[C@H](C)[C@H](O[C@H]5CC[C@H](O[C@@H]6C[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@@H](O[C@H]7C[C@H](O)[C@H](O)[C@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](NC(C)=O)[C@H](C)O2)\C(C)=C\[C@H]3C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C67H101NO19/c1-15-42-16-17-43-26-35(6)58(86-54-30-65(13,76)61(40(11)81-54)68-41(12)69)33(4)24-31(2)45-19-18-44-56(66(45,14)62(73)55-63(74)67(43,29-42)87-64(55)75)32(3)25-34(5)59(44)84-51-23-21-48(37(8)78-51)82-53-28-49(83-50-22-20-46(70)36(7)77-50)60(39(10)80-53)85-52-27-47(71)57(72)38(9)79-52/h16-19,24,26,32-34,36-40,42-54,56-61,70-72,74,76H,15,20-23,25,27-30H2,1-14H3,(H,68,69)/b31-24-,35-26+/t32-,33-,34-,36-,37-,38-,39+,40-,42-,43+,44-,45+,46+,47-,48-,49+,50-,51-,52-,53+,54-,56+,57+,58-,59-,60-,61+,65+,66+,67+/m0/s1
> <INCHI_KEY>
KWTVHMCLDKKCAT-NNCSXFDMSA-N
> <FORMULA>
C67H101NO19
> <MOLECULAR_WEIGHT>
1224.533
> <EXACT_MASS>
1223.696780036
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
188
> <JCHEM_AVERAGE_POLARIZABILITY>
134.3555535973876
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3R,4R,6R)-6-{[(1R,3R,6R,7E,9S,10S,11Z,13R,16S,17S,18S,20S,21R,22S)-17-{[(2R,5S,6S)-5-{[(2R,4R,5S,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <ALOGPS_LOGP>
4.20
> <JCHEM_LOGP>
7.554861734733649
> <ALOGPS_LOGS>
-5.40
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.903280437430617
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5928240438332022
> <JCHEM_PKA_STRONGEST_BASIC>
-1.191504151505963
> <JCHEM_POLAR_SURFACE_AREA>
265.9199999999999
> <JCHEM_REFRACTIVITY>
321.2170999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.84e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R,4R,6R)-6-{[(1R,3R,6R,7E,9S,10S,11Z,13R,16S,17S,18S,20S,21R,22S)-17-{[(2R,5S,6S)-5-{[(2R,4R,5S,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0061449 (Saccharocarcin D)HEADER PROTEIN 28-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 28-APR-22 0 HETATM 1 C UNK 0 5.846 3.104 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 3.983 2.819 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 3.207 1.489 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 4.650 1.200 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 5.487 2.492 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 6.287 1.475 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 5.245 4.013 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 6.617 4.713 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 6.776 6.245 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 7.863 3.705 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.025 2.413 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 7.726 1.042 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 9.401 3.626 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 10.238 4.919 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 10.101 2.255 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.264 0.962 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 10.449 0.029 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.127 -1.701 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.442 -1.688 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 6.246 -2.658 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 4.953 -1.821 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 5.351 -0.333 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.516 -2.374 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 6.328 -4.196 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 5.037 -5.036 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 5.119 -6.574 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 3.828 -7.414 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 2.456 -6.716 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 2.373 -5.178 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 3.664 -4.338 0.000 0.00 0.00 O+0 HETATM 31 C UNK 0 1.001 -4.480 0.000 0.00 0.00 C+0 HETATM 32 N UNK 0 1.165 -7.556 0.000 0.00 0.00 N+0 HETATM 33 C UNK 0 -0.208 -6.858 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.499 -7.698 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -0.290 -5.320 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 4.623 -8.733 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 3.179 -8.810 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 6.933 -0.234 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 11.987 -0.051 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 9.964 -0.409 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 11.502 -0.488 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 12.340 0.804 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 11.639 2.176 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 12.477 3.468 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 14.015 3.389 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 14.715 2.017 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 13.878 0.725 0.000 0.00 0.00 C+0 HETATM 48 O UNK 0 14.578 -0.646 0.000 0.00 0.00 O+0 HETATM 49 C UNK 0 16.116 -0.726 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 16.954 0.567 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 18.492 0.488 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 19.192 -0.884 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 18.355 -2.176 0.000 0.00 0.00 C+0 HETATM 54 O UNK 0 16.817 -2.097 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 19.055 -3.548 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 20.730 -0.963 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 21.568 0.329 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 20.867 1.701 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 21.705 2.993 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 23.243 2.914 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 23.943 1.543 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 23.106 0.250 0.000 0.00 0.00 C+0 HETATM 63 O UNK 0 25.481 1.463 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 26.181 0.092 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 27.719 0.013 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 28.420 -1.359 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 27.582 -2.651 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 26.044 -2.572 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 25.344 -1.200 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 25.207 -3.864 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 28.283 -4.023 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 24.080 4.206 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 25.618 4.127 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 26.456 5.420 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 27.994 5.340 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 28.694 3.969 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 27.857 2.677 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 26.319 2.756 0.000 0.00 0.00 O+0 HETATM 79 C UNK 0 28.557 1.305 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 30.232 3.890 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 28.831 6.633 0.000 0.00 0.00 O+0 HETATM 82 C UNK 0 21.004 4.365 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 16.253 1.938 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 11.776 4.839 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 10.939 3.547 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 6.298 4.142 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 5.534 5.480 0.000 0.00 0.00 C+0 CONECT 1 2 6 86 CONECT 2 1 3 CONECT 3 2 4 CONECT 4 3 5 22 CONECT 5 4 6 7 11 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 13 CONECT 11 10 5 12 CONECT 12 11 CONECT 13 10 14 15 CONECT 14 13 CONECT 15 13 16 43 85 CONECT 16 15 17 40 CONECT 17 16 18 39 CONECT 18 17 19 CONECT 19 18 20 38 CONECT 20 19 21 24 CONECT 21 20 22 23 CONECT 22 21 4 CONECT 23 21 CONECT 24 20 25 CONECT 25 24 26 30 CONECT 26 25 27 CONECT 27 26 28 36 37 CONECT 28 27 29 32 CONECT 29 28 30 31 CONECT 30 29 25 CONECT 31 29 CONECT 32 28 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 CONECT 36 27 CONECT 37 27 CONECT 38 19 CONECT 39 17 CONECT 40 16 41 CONECT 41 40 42 CONECT 42 41 43 47 CONECT 43 42 15 44 CONECT 44 43 45 84 CONECT 45 44 46 CONECT 46 45 47 83 CONECT 47 46 42 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 CONECT 52 51 53 56 CONECT 53 52 54 55 CONECT 54 53 49 CONECT 55 53 CONECT 56 52 57 CONECT 57 56 58 62 CONECT 58 57 59 CONECT 59 58 60 82 CONECT 60 59 61 72 CONECT 61 60 62 63 CONECT 62 61 57 CONECT 63 61 64 CONECT 64 63 65 69 CONECT 65 64 66 CONECT 66 65 67 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 CONECT 71 67 CONECT 72 60 73 CONECT 73 72 74 78 CONECT 74 73 75 CONECT 75 74 76 81 CONECT 76 75 77 80 CONECT 77 76 78 79 CONECT 78 77 73 CONECT 79 77 CONECT 80 76 CONECT 81 75 CONECT 82 59 CONECT 83 46 CONECT 84 44 CONECT 85 15 CONECT 86 1 87 CONECT 87 86 MASTER 0 0 0 0 0 0 0 0 87 0 192 0 END SMILES for NP0061449 (Saccharocarcin D)CC[C@@H]1C[C@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]4[C@@H](C)C[C@H](C)[C@H](O[C@H]5CC[C@H](O[C@@H]6C[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@@H](O[C@H]7C[C@H](O)[C@H](O)[C@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](NC(C)=O)[C@H](C)O2)\C(C)=C\[C@H]3C=C1 INCHI for NP0061449 (Saccharocarcin D)InChI=1S/C67H101NO19/c1-15-42-16-17-43-26-35(6)58(86-54-30-65(13,76)61(40(11)81-54)68-41(12)69)33(4)24-31(2)45-19-18-44-56(66(45,14)62(73)55-63(74)67(43,29-42)87-64(55)75)32(3)25-34(5)59(44)84-51-23-21-48(37(8)78-51)82-53-28-49(83-50-22-20-46(70)36(7)77-50)60(39(10)80-53)85-52-27-47(71)57(72)38(9)79-52/h16-19,24,26,32-34,36-40,42-54,56-61,70-72,74,76H,15,20-23,25,27-30H2,1-14H3,(H,68,69)/b31-24-,35-26+/t32-,33-,34-,36-,37-,38-,39+,40-,42-,43+,44-,45+,46+,47-,48-,49+,50-,51-,52-,53+,54-,56+,57+,58-,59-,60-,61+,65+,66+,67+/m0/s1 3D Structure for NP0061449 (Saccharocarcin D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H101NO19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1224.5330 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1223.69678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3R,4R,6R)-6-{[(1R,3R,6R,7E,9S,10S,11Z,13R,16S,17S,18S,20S,21R,22S)-17-{[(2R,5S,6S)-5-{[(2R,4R,5S,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(2S,3R,4R,6R)-6-{[(1R,3R,6R,7E,9S,10S,11Z,13R,16S,17S,18S,20S,21R,22S)-17-{[(2R,5S,6S)-5-{[(2R,4R,5S,6R)-5-{[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-{[(2S,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3-ethyl-27-hydroxy-8,10,12,18,20,22-hexamethyl-23,25-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,24(27)-pentaen-9-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]acetamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@H]1C[C@]23OC(=O)C(=C2O)C(=O)[C@@]2(C)[C@@H]4[C@@H](C)C[C@H](C)[C@H](O[C@H]5CC[C@H](O[C@@H]6C[C@@H](O[C@H]7CC[C@@H](O)[C@H](C)O7)[C@@H](O[C@H]7C[C@H](O)[C@H](O)[C@H](C)O7)[C@@H](C)O6)[C@H](C)O5)[C@H]4C=C[C@@H]2\C(C)=C/[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](NC(C)=O)[C@H](C)O2)\C(C)=C\[C@H]3C=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H101NO19/c1-15-42-16-17-43-26-35(6)58(86-54-30-65(13,76)61(40(11)81-54)68-41(12)69)33(4)24-31(2)45-19-18-44-56(66(45,14)62(73)55-63(74)67(43,29-42)87-64(55)75)32(3)25-34(5)59(44)84-51-23-21-48(37(8)78-51)82-53-28-49(83-50-22-20-46(70)36(7)77-50)60(39(10)80-53)85-52-27-47(71)57(72)38(9)79-52/h16-19,24,26,32-34,36-40,42-54,56-61,70-72,74,76H,15,20-23,25,27-30H2,1-14H3,(H,68,69)/b31-24-,35-26+/t32-,33-,34-,36-,37-,38-,39+,40-,42-,43+,44-,45+,46+,47-,48-,49+,50-,51-,52-,53+,54-,56+,57+,58-,59-,60-,61+,65+,66+,67+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KWTVHMCLDKKCAT-NNCSXFDMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
