Showing NP-Card for Saccharocarcin C (NP0061448)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 06:14:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 06:14:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0061448 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Saccharocarcin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Saccharocarcin C is found in Lechevalieria aerocolonigenes subsp. antibiotica. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0061448 (Saccharocarcin C)
Mrv1652304282208142D
79 87 0 0 1 0 999 V2000
3.1318 1.6629 0.0000 C 0 0 2 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 2 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 1 0 0 0 0 0 0 0 0 0
4.9628 0.5156 0.0000 C 0 0 2 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 2 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 2 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 2 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
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1.7030 -4.7197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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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 2 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 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9062 0.2612 0.0000 C 0 0 2 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 0 0 0 0 0 0 0 0 0 0
9.0089 -1.1234 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 2 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 2 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
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 2 0 0 0 0 0 0 0 0 0
14.1726 2.9034 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2984 0.6992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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15.4452 3.5533 0.0000 C 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
10.3549 0.9535 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
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10 13 1 0 0 0 0
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58 73 1 6 0 0 0
51 74 1 1 0 0 0
46 75 1 6 0 0 0
44 76 1 1 0 0 0
15 77 1 1 0 0 0
1 78 1 1 0 0 0
78 79 1 0 0 0 0
M END
3D MOL for NP0061448 (Saccharocarcin C)
RDKit 3D
170178 0 0 0 0 0 0 0 0999 V2000
-7.4368 -6.8018 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7478 -5.2948 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0349 0.5298 1.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 -0.2755 0.7743 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1626 -0.2847 1.8808 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2520 -0.0157 -2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5754 -1.5393 -3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8747 -2.9176 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4359 -4.9409 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5266 -5.7368 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 76 1 0
76 75 1 0
75 77 1 6
77 78 1 0
78 79 2 0
78 72 1 0
72 73 2 0
73 74 1 0
72 70 1 0
70 71 2 0
70 68 1 0
68 69 1 6
68 67 1 0
67 65 1 0
65 66 1 0
65 64 1 0
64 62 1 0
62 63 1 0
62 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
43 45 1 0
45 46 1 0
46 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
49 51 1 0
51 52 1 0
51 53 1 0
53 54 1 0
53 55 1 0
45 56 1 0
56 57 1 0
56 58 1 0
39 59 1 0
59 60 1 0
59 61 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 1
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
73 75 1 0
30 68 1 0
24 12 1 0
6 75 1 0
33 67 1 0
61 36 1 0
58 41 1 0
55 47 1 0
1 80 1 0
1 81 1 0
1 82 1 0
2 83 1 0
2 84 1 0
3 85 1 1
76169 1 0
76170 1 0
74168 1 0
69165 1 0
69166 1 0
69167 1 0
67164 1 6
65160 1 6
66161 1 0
66162 1 0
66163 1 0
64158 1 0
64159 1 0
62154 1 1
63155 1 0
63156 1 0
63157 1 0
34122 1 1
36123 1 6
37124 1 0
37125 1 0
38126 1 0
38127 1 0
39128 1 1
41129 1 1
42130 1 0
42131 1 0
43132 1 1
44133 1 0
45134 1 6
47135 1 6
48136 1 0
48137 1 0
49138 1 1
50139 1 0
51140 1 1
52141 1 0
53142 1 6
54143 1 0
54144 1 0
54145 1 0
56146 1 6
57147 1 0
57148 1 0
57149 1 0
59150 1 6
60151 1 0
60152 1 0
60153 1 0
33121 1 6
32120 1 0
31119 1 0
30118 1 1
29115 1 0
29116 1 0
29117 1 0
27114 1 0
25110 1 1
26111 1 0
26112 1 0
26113 1 0
10 93 1 6
12 94 1 6
13 95 1 0
13 96 1 0
15 97 1 0
15 98 1 0
15 99 1 0
16100 1 0
17101 1 1
18102 1 0
20103 1 0
20104 1 0
20105 1 0
22106 1 6
23107 1 0
23108 1 0
23109 1 0
9 90 1 0
9 91 1 0
9 92 1 0
7 89 1 0
6 88 1 6
5 87 1 0
4 86 1 0
M END
3D SDF for NP0061448 (Saccharocarcin C)
Mrv1652304282208142D
79 87 0 0 1 0 999 V2000
3.1318 1.6629 0.0000 C 0 0 2 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 2 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 1 0 0 0 0 0 0 0 0 0
4.9628 0.5156 0.0000 C 0 0 2 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 2 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 2 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 2 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 2 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 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9062 0.2612 0.0000 C 0 0 2 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 0 0 0 0 0 0 0 0 0 0
9.0089 -1.1234 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 2 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 2 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
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 2 0 0 0 0 0 0 0 0 0
14.1726 2.9034 0.0000 O 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 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2984 0.6992 0.0000 O 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 C 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
10.3549 0.9535 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 6 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 6 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 1 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 6 0 0 0
17 39 1 0 0 0 0
16 40 1 6 0 0 0
40 41 2 0 0 0 0
42 41 1 6 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
52 55 1 6 0 0 0
56 55 1 6 0 0 0
56 57 1 0 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
56 61 1 0 0 0 0
60 62 1 6 0 0 0
59 63 1 1 0 0 0
64 63 1 6 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 6 0 0 0
66 72 1 6 0 0 0
58 73 1 6 0 0 0
51 74 1 1 0 0 0
46 75 1 6 0 0 0
44 76 1 1 0 0 0
15 77 1 1 0 0 0
1 78 1 1 0 0 0
78 79 1 0 0 0 0
M END
> <DATABASE_ID>
NP0061448
> <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](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/C61H91NO17/c1-14-38-15-16-39-23-32(6)52(78-48-27-59(12,70)55(36(10)74-48)62-37(11)63)30(4)21-28(2)41-18-17-40-50(60(41,13)56(67)49-57(68)61(39,26-38)79-58(49)69)29(3)22-31(5)53(40)76-45-20-19-44(33(7)71-45)75-46-25-43(65)54(35(9)73-46)77-47-24-42(64)51(66)34(8)72-47/h15-18,21,23,29-31,33-36,38-48,50-55,64-66,68,70H,14,19-20,22,24-27H2,1-13H3,(H,62,63)/b28-21-,32-23+/t29-,30+,31-,33-,34+,35+,36-,38+,39-,40+,41-,42+,43+,44+,45+,46-,47-,48+,50+,51-,52-,53-,54+,55-,59+,60-,61+/m0/s1
> <INCHI_KEY>
DSNXNYCRIPJOLF-UTDDYOENSA-N
> <FORMULA>
C61H91NO17
> <MOLECULAR_WEIGHT>
1110.389
> <EXACT_MASS>
1109.628700474
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
121.37445342116408
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(2S,3S,4R,6S)-6-{[(1R,3S,6S,7E,9S,10R,11Z,13S,16R,17S,18S,20S,21R,22R)-17-{[(2S,5R,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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>
4.03
> <JCHEM_LOGP>
6.669496649230039
> <ALOGPS_LOGS>
-5.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
12.886523634113686
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.5928240438331938
> <JCHEM_PKA_STRONGEST_BASIC>
-1.191504151505963
> <JCHEM_POLAR_SURFACE_AREA>
247.4599999999999
> <JCHEM_REFRACTIVITY>
292.6521
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.54e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3S,4R,6S)-6-{[(1R,3S,6S,7E,9S,10R,11Z,13S,16R,17S,18S,20S,21R,22R)-17-{[(2S,5R,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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 NP0061448 (Saccharocarcin C)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 O UNK 0 16.954 0.567 0.000 0.00 0.00 O+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 C UNK 0 16.817 -2.097 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 20.730 -0.963 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 21.568 0.329 0.000 0.00 0.00 C+0 HETATM 57 O UNK 0 20.867 1.701 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 21.705 2.993 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 23.243 2.914 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 23.943 1.543 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 23.106 0.250 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 25.481 1.463 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 24.080 4.206 0.000 0.00 0.00 O+0 HETATM 64 C UNK 0 25.618 4.127 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 26.456 5.420 0.000 0.00 0.00 O+0 HETATM 66 C UNK 0 27.994 5.340 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 28.694 3.969 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 27.857 2.677 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 26.319 2.756 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 28.557 1.305 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 30.232 3.890 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 28.831 6.633 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 21.004 4.365 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 19.329 1.780 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 16.253 1.938 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 11.776 4.839 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 10.939 3.547 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 6.298 4.142 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 5.534 5.480 0.000 0.00 0.00 C+0 CONECT 1 2 6 78 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 77 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 76 CONECT 45 44 46 CONECT 46 45 47 75 CONECT 47 46 42 48 CONECT 48 47 49 CONECT 49 48 50 54 CONECT 50 49 51 CONECT 51 50 52 74 CONECT 52 51 53 55 CONECT 53 52 54 CONECT 54 53 49 CONECT 55 52 56 CONECT 56 55 57 61 CONECT 57 56 58 CONECT 58 57 59 73 CONECT 59 58 60 63 CONECT 60 59 61 62 CONECT 61 60 56 CONECT 62 60 CONECT 63 59 64 CONECT 64 63 65 69 CONECT 65 64 66 CONECT 66 65 67 72 CONECT 67 66 68 71 CONECT 68 67 69 70 CONECT 69 68 64 CONECT 70 68 CONECT 71 67 CONECT 72 66 CONECT 73 58 CONECT 74 51 CONECT 75 46 CONECT 76 44 CONECT 77 15 CONECT 78 1 79 CONECT 79 78 MASTER 0 0 0 0 0 0 0 0 79 0 174 0 END SMILES for NP0061448 (Saccharocarcin C)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](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 NP0061448 (Saccharocarcin C)InChI=1S/C61H91NO17/c1-14-38-15-16-39-23-32(6)52(78-48-27-59(12,70)55(36(10)74-48)62-37(11)63)30(4)21-28(2)41-18-17-40-50(60(41,13)56(67)49-57(68)61(39,26-38)79-58(49)69)29(3)22-31(5)53(40)76-45-20-19-44(33(7)71-45)75-46-25-43(65)54(35(9)73-46)77-47-24-42(64)51(66)34(8)72-47/h15-18,21,23,29-31,33-36,38-48,50-55,64-66,68,70H,14,19-20,22,24-27H2,1-13H3,(H,62,63)/b28-21-,32-23+/t29-,30+,31-,33-,34+,35+,36-,38+,39-,40+,41-,42+,43+,44+,45+,46-,47-,48+,50+,51-,52-,53-,54+,55-,59+,60-,61+/m0/s1 3D Structure for NP0061448 (Saccharocarcin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H91NO17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1110.3890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1109.62870 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(2S,3S,4R,6S)-6-{[(1R,3S,6S,7E,9S,10R,11Z,13S,16R,17S,18S,20S,21R,22R)-17-{[(2S,5R,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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,3S,4R,6S)-6-{[(1R,3S,6S,7E,9S,10R,11Z,13S,16R,17S,18S,20S,21R,22R)-17-{[(2S,5R,6S)-5-{[(2S,4R,5S,6R)-5-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-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](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/C61H91NO17/c1-14-38-15-16-39-23-32(6)52(78-48-27-59(12,70)55(36(10)74-48)62-37(11)63)30(4)21-28(2)41-18-17-40-50(60(41,13)56(67)49-57(68)61(39,26-38)79-58(49)69)29(3)22-31(5)53(40)76-45-20-19-44(33(7)71-45)75-46-25-43(65)54(35(9)73-46)77-47-24-42(64)51(66)34(8)72-47/h15-18,21,23,29-31,33-36,38-48,50-55,64-66,68,70H,14,19-20,22,24-27H2,1-13H3,(H,62,63)/b28-21-,32-23+/t29-,30+,31-,33-,34+,35+,36-,38+,39-,40+,41-,42+,43+,44+,45+,46-,47-,48+,50+,51-,52-,53-,54+,55-,59+,60-,61+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DSNXNYCRIPJOLF-UTDDYOENSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
