Showing NP-Card for Massetolide E (NP0023435)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:31:03 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023435 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Massetolide E | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Massetolide E is found in Pseudomonas sp. Based on a literature review very few articles have been published on Massetolide E. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023435 (Massetolide E)
Mrv1652307042108183D
171171 0 0 0 0 999 V2000
10.2518 0.0886 6.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5183 -0.9132 5.6377 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.5536 -0.4245 2.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3885 0.2404 1.2919 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6712 -0.5189 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4643 0.2979 -0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.9002 0.8055 -2.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2183 1.5015 -4.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
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6.7737 1.5614 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 0.7350 -4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 2.1938 -4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0023435 (Massetolide E)
RDKit 3D
171171 0 0 0 0 0 0 0 0999 V2000
10.2518 0.0886 6.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5183 -0.9132 5.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1740 -1.3122 5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3297 -2.2979 3.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1872 -1.6696 2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5536 -0.4245 2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3885 0.2404 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6712 -0.5189 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4643 0.2979 -0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5410 -1.0450 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6276 0.0089 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5092 1.1255 -0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.9002 0.8055 -2.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2183 1.5015 -4.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5165 2.2358 -4.0217 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6577 2.9335 -5.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7315 1.3551 -3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.5177 -1.1228 -2.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 0.8977 -3.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 0.2267 -3.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6485 0.4228 -4.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 -0.1307 -5.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
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78170 1 0
78171 1 0
M END
3D SDF for NP0023435 (Massetolide E)
Mrv1652307042108183D
171171 0 0 0 0 999 V2000
10.2518 0.0886 6.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5183 -0.9132 5.6377 C 0 0 2 0 0 0 0 0 0 0 0 0
9.1740 -1.3122 5.0600 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3297 -2.2979 3.9213 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1872 -1.6696 2.8378 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5536 -0.4245 2.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
10.3885 0.2404 1.2919 C 0 0 2 0 0 0 0 0 0 0 0 0
10.6712 -0.5189 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4643 0.2979 -0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5410 -1.0450 -0.7258 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6276 0.0089 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5092 1.1255 -0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8163 -0.2000 -2.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9002 0.8055 -2.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2183 1.5015 -4.0308 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5165 2.2358 -4.0217 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6577 2.9335 -5.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7315 1.3551 -3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5689 0.1070 -2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -1.1228 -2.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 0.8977 -3.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 0.2267 -3.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6485 0.4228 -4.7384 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6518 -0.1307 -5.7069 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9174 -1.5760 -5.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.4629 1.4679 -1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.9306 -1.0967 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4831 0.7899 6.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.1972 0.6741 6.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.5519 -0.4746 4.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5921 -1.8837 5.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 -2.5420 3.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7889 -3.2489 4.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3243 -2.4441 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2067 -1.4456 3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4896 -0.5523 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5148 0.2995 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4019 0.4162 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0588 1.2866 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -1.4186 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4036 0.3284 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9720 -1.5370 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9211 -1.8013 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9273 -1.1325 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7737 1.5614 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 0.7350 -4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 2.1938 -4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5645 3.0401 -3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9848 3.8159 -5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2757 2.2403 -6.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6852 3.2655 -5.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5126 0.2944 -3.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2271 1.5707 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4828 1.6685 -4.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 1.9188 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6102 1.5255 -4.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 0.1574 -6.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0346 1.0917 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9038 2.7992 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0659 1.9944 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 4.7032 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0350 4.1614 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 3.5429 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2793 4.0538 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3262 2.6254 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 4.0183 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2731 -0.5604 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9318 1.7245 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8206 2.4335 -3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1094 2.7724 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5267 2.5247 -4.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3126 -0.1855 -5.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5084 1.0832 -3.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 1.3651 -5.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7190 1.0762 -4.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8453 1.3133 -6.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5675 -0.2177 -5.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0959 -1.6962 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5838 -0.7694 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7373 0.2789 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5715 1.7142 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8094 2.4714 0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4363 0.6675 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9642 -0.7672 4.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9137 -0.7683 3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1427 -1.6409 4.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2575 0.4082 5.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0175 1.9978 4.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8078 1.8610 3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3604 2.5549 5.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5315 1.3357 6.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2622 0.3459 6.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7357 -0.4412 6.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1896 -3.4070 1.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7592 -1.1006 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8645 -2.7693 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1517 -2.5589 -0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0633 -4.6030 0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 -0.7119 3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0209 -0.0305 2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0860 -1.0701 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1193 -0.5403 5.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4725 0.7772 4.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3842 -0.1059 5.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 -3.2808 3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0637 -3.1236 3.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2284 -2.5230 5.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 -1.8601 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8721 -2.0404 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8624 -1.1448 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -0.2087 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
14 19 1 0 0 0 0
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21 22 1 0 0 0 0
22 23 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
22 28 1 0 0 0 0
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30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
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34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
35 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
42 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
50 53 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
56 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
64 67 1 0 0 0 0
67 68 2 0 0 0 0
67 69 1 0 0 0 0
69 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
70 74 1 0 0 0 0
74 75 2 0 0 0 0
74 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
77 31 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
2 82 1 0 0 0 0
2 83 1 0 0 0 0
3 84 1 0 0 0 0
3 85 1 0 0 0 0
4 86 1 0 0 0 0
4 87 1 0 0 0 0
5 88 1 0 0 0 0
5 89 1 0 0 0 0
6 90 1 0 0 0 0
6 91 1 0 0 0 0
7 92 1 0 0 0 0
7 93 1 0 0 0 0
8 94 1 1 0 0 0
9 95 1 0 0 0 0
10 96 1 0 0 0 0
10 97 1 0 0 0 0
13 98 1 0 0 0 0
14 99 1 1 0 0 0
15100 1 0 0 0 0
15101 1 0 0 0 0
16102 1 1 0 0 0
17103 1 0 0 0 0
17104 1 0 0 0 0
17105 1 0 0 0 0
18106 1 0 0 0 0
18107 1 0 0 0 0
18108 1 0 0 0 0
21109 1 0 0 0 0
22110 1 1 0 0 0
23111 1 0 0 0 0
23112 1 0 0 0 0
24113 1 0 0 0 0
24114 1 0 0 0 0
27115 1 0 0 0 0
30116 1 0 0 0 0
31117 1 1 0 0 0
34118 1 0 0 0 0
35119 1 6 0 0 0
36120 1 1 0 0 0
37121 1 0 0 0 0
37122 1 0 0 0 0
37123 1 0 0 0 0
38124 1 0 0 0 0
38125 1 0 0 0 0
38126 1 0 0 0 0
41127 1 0 0 0 0
42128 1 1 0 0 0
43129 1 0 0 0 0
43130 1 0 0 0 0
44131 1 6 0 0 0
45132 1 0 0 0 0
45133 1 0 0 0 0
45134 1 0 0 0 0
46135 1 0 0 0 0
46136 1 0 0 0 0
46137 1 0 0 0 0
49138 1 0 0 0 0
50139 1 1 0 0 0
51140 1 0 0 0 0
51141 1 0 0 0 0
52142 1 0 0 0 0
55143 1 0 0 0 0
56144 1 1 0 0 0
57145 1 0 0 0 0
57146 1 0 0 0 0
58147 1 1 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
59150 1 0 0 0 0
60151 1 0 0 0 0
60152 1 0 0 0 0
60153 1 0 0 0 0
63154 1 0 0 0 0
64155 1 6 0 0 0
65156 1 0 0 0 0
65157 1 0 0 0 0
66158 1 0 0 0 0
69159 1 0 0 0 0
70160 1 6 0 0 0
71161 1 6 0 0 0
72162 1 0 0 0 0
72163 1 0 0 0 0
72164 1 0 0 0 0
73165 1 0 0 0 0
73166 1 0 0 0 0
73167 1 0 0 0 0
77168 1 6 0 0 0
78169 1 0 0 0 0
78170 1 0 0 0 0
78171 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023435
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H93N9O16/c1-13-14-15-16-17-18-33(65)24-40(66)54-35(21-27(2)3)46(70)55-34(19-20-41(67)68)45(69)62-44-32(12)78-53(77)43(31(10)11)61-50(74)39(26-64)59-47(71)36(22-28(4)5)56-49(73)38(25-63)58-48(72)37(23-29(6)7)57-51(75)42(30(8)9)60-52(44)76/h27-39,42-44,63-65H,13-26H2,1-12H3,(H,54,66)(H,55,70)(H,56,73)(H,57,75)(H,58,72)(H,59,71)(H,60,76)(H,61,74)(H,62,69)(H,67,68)/t32-,33+,34-,35+,36+,37+,38-,39-,42-,43+,44-/m1/s1
> <INCHI_KEY>
GUMIALLQHODSIG-AQCLPQFOSA-N
> <FORMULA>
C53H93N9O16
> <MOLECULAR_WEIGHT>
1112.374
> <EXACT_MASS>
1111.674027951
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
171
> <JCHEM_AVERAGE_POLARIZABILITY>
119.67455891070068
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4R)-4-{[(3S,6R,9S,12R,15S,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxydecanamido]-4-methylpentanamido]butanoic acid
> <ALOGPS_LOGP>
1.39
> <JCHEM_LOGP>
0.6541752006666687
> <ALOGPS_LOGS>
-4.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.206629142492405
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.900605125556238
> <JCHEM_POLAR_SURFACE_AREA>
386.18999999999994
> <JCHEM_REFRACTIVITY>
282.02980000000014
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(3S,6R,9S,12R,15S,18R,21R,22R)-6,12-bis(hydroxymethyl)-3,18-diisopropyl-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxydecanamido]-4-methylpentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023435 (Massetolide E)
RDKit 3D
171171 0 0 0 0 0 0 0 0999 V2000
10.2518 0.0886 6.7654 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5183 -0.9132 5.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1740 -1.3122 5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3297 -2.2979 3.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1872 -1.6696 2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5536 -0.4245 2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3885 0.2404 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6712 -0.5189 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4643 0.2979 -0.7703 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5410 -1.0450 -0.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6276 0.0089 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5092 1.1255 -0.5878 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8163 -0.2000 -2.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9002 0.8055 -2.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2183 1.5015 -4.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5165 2.2358 -4.0217 C 0 0 2 0 0 0 0 0 0 0 0 0
8.6577 2.9335 -5.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7315 1.3551 -3.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5689 0.1070 -2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5177 -1.1228 -2.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4293 0.8977 -3.1415 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 0.2267 -3.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6485 0.4228 -4.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 -0.1307 -5.7069 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 -1.5760 -5.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 -2.3892 -4.8401 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9076 -2.0787 -6.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1623 0.6219 -2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4629 1.4679 -1.4655 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9266 0.0188 -2.3818 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 0.2411 -1.4967 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4326 0.4367 -2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6126 -0.5810 -3.1542 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3198 1.4862 -2.4441 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2747 2.0191 -1.4971 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5902 2.6835 -0.3215 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7288 3.8063 -0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6881 3.3542 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2122 0.9733 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8566 0.5136 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3584 0.4587 -1.6212 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6722 1.0171 -1.8519 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8160 1.8925 -3.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5948 1.4783 -4.4050 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2387 0.9150 -4.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7279 0.8503 -5.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6573 -0.1090 -1.7434 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0187 -0.6482 -2.8217 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2182 -0.6309 -0.5637 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9577 0.0176 0.4793 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0637 0.9378 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7029 1.4995 1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1503 0.7417 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1423 2.0166 1.3575 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4007 0.2036 2.5413 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.7240 -0.8490 3.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0364 -0.7334 4.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1864 0.4580 5.0563 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0625 1.7886 4.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3513 0.3650 6.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4846 -2.2270 2.9493 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0244 -3.1355 3.6821 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7806 -2.6508 1.8416 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4686 -2.1169 1.3967 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0653 -2.8980 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9277 -4.2503 0.4712 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5096 -2.1354 2.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7139 -3.1716 3.3051 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -1.3013 2.8763 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 -1.1056 2.3205 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0492 -1.2670 3.3714 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2725 -0.2280 4.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0551 -2.6477 3.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8559 -1.8818 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -3.1593 1.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4713 -1.3779 -0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -1.0619 -0.7007 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9306 -1.0967 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4831 0.7899 6.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9546 -0.4348 7.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1972 0.6741 6.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9930 -1.7901 6.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1432 -0.3721 4.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5519 -0.4746 4.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5921 -1.8837 5.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3248 -2.5420 3.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7889 -3.2489 4.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3243 -2.4441 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2067 -1.4456 3.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4896 -0.5523 2.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5148 0.2995 3.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4019 0.4162 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0588 1.2866 1.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3453 -1.4186 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4036 0.3284 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9720 -1.5370 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9211 -1.8013 -0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9273 -1.1325 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7737 1.5614 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 0.7350 -4.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 2.1938 -4.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5645 3.0401 -3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9848 3.8159 -5.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2757 2.2403 -6.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6852 3.2655 -5.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5126 0.2944 -3.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2271 1.5707 -2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4828 1.6685 -4.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4998 1.9188 -3.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2891 -0.8874 -3.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6731 -0.0559 -4.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6102 1.5255 -4.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3609 0.1574 -6.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 0.3673 -5.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0853 -1.7110 -7.3629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7110 -0.7058 -3.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0346 1.0917 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 2.0158 -3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8624 -1.1448 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 -0.2087 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
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16 18 1 0
14 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 2 0
25 27 1 0
22 28 1 0
28 29 2 0
28 30 1 0
30 31 1 0
31 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
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39 40 2 0
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78171 1 0
M END
PDB for NP0023435 (Massetolide E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 10.252 0.089 6.765 0.00 0.00 C+0 HETATM 2 C UNK 0 10.518 -0.913 5.638 0.00 0.00 C+0 HETATM 3 C UNK 0 9.174 -1.312 5.060 0.00 0.00 C+0 HETATM 4 C UNK 0 9.330 -2.298 3.921 0.00 0.00 C+0 HETATM 5 C UNK 0 10.187 -1.670 2.838 0.00 0.00 C+0 HETATM 6 C UNK 0 9.554 -0.425 2.332 0.00 0.00 C+0 HETATM 7 C UNK 0 10.389 0.240 1.292 0.00 0.00 C+0 HETATM 8 C UNK 0 10.671 -0.519 0.065 0.00 0.00 C+0 HETATM 9 O UNK 0 11.464 0.298 -0.770 0.00 0.00 O+0 HETATM 10 C UNK 0 9.541 -1.045 -0.726 0.00 0.00 C+0 HETATM 11 C UNK 0 8.628 0.009 -1.168 0.00 0.00 C+0 HETATM 12 O UNK 0 8.509 1.125 -0.588 0.00 0.00 O+0 HETATM 13 N UNK 0 7.816 -0.200 -2.313 0.00 0.00 N+0 HETATM 14 C UNK 0 6.900 0.806 -2.741 0.00 0.00 C+0 HETATM 15 C UNK 0 7.218 1.502 -4.031 0.00 0.00 C+0 HETATM 16 C UNK 0 8.517 2.236 -4.022 0.00 0.00 C+0 HETATM 17 C UNK 0 8.658 2.934 -5.402 0.00 0.00 C+0 HETATM 18 C UNK 0 9.732 1.355 -3.816 0.00 0.00 C+0 HETATM 19 C UNK 0 5.569 0.107 -2.886 0.00 0.00 C+0 HETATM 20 O UNK 0 5.518 -1.123 -2.782 0.00 0.00 O+0 HETATM 21 N UNK 0 4.429 0.898 -3.142 0.00 0.00 N+0 HETATM 22 C UNK 0 3.178 0.227 -3.328 0.00 0.00 C+0 HETATM 23 C UNK 0 2.648 0.423 -4.738 0.00 0.00 C+0 HETATM 24 C UNK 0 3.652 -0.131 -5.707 0.00 0.00 C+0 HETATM 25 C UNK 0 3.917 -1.576 -5.593 0.00 0.00 C+0 HETATM 26 O UNK 0 3.368 -2.389 -4.840 0.00 0.00 O+0 HETATM 27 O UNK 0 4.908 -2.079 -6.441 0.00 0.00 O+0 HETATM 28 C UNK 0 2.162 0.622 -2.317 0.00 0.00 C+0 HETATM 29 O UNK 0 2.463 1.468 -1.466 0.00 0.00 O+0 HETATM 30 N UNK 0 0.927 0.019 -2.382 0.00 0.00 N+0 HETATM 31 C UNK 0 -0.241 0.241 -1.497 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.433 0.437 -2.362 0.00 0.00 C+0 HETATM 33 O UNK 0 -1.613 -0.581 -3.154 0.00 0.00 O+0 HETATM 34 N UNK 0 -2.320 1.486 -2.444 0.00 0.00 N+0 HETATM 35 C UNK 0 -3.275 2.019 -1.497 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.590 2.684 -0.322 0.00 0.00 C+0 HETATM 37 C UNK 0 -1.729 3.806 -0.869 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.688 3.354 0.499 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.212 0.973 -1.013 0.00 0.00 C+0 HETATM 40 O UNK 0 -3.857 0.514 0.133 0.00 0.00 O+0 HETATM 41 N UNK 0 -5.358 0.459 -1.621 0.00 0.00 N+0 HETATM 42 C UNK 0 -6.672 1.017 -1.852 0.00 0.00 C+0 HETATM 43 C UNK 0 -6.816 1.893 -3.027 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.595 1.478 -4.405 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.239 0.915 -4.752 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.728 0.850 -5.166 0.00 0.00 C+0 HETATM 47 C UNK 0 -7.657 -0.109 -1.743 0.00 0.00 C+0 HETATM 48 O UNK 0 -8.019 -0.648 -2.822 0.00 0.00 O+0 HETATM 49 N UNK 0 -8.218 -0.631 -0.564 0.00 0.00 N+0 HETATM 50 C UNK 0 -8.958 0.018 0.479 0.00 0.00 C+0 HETATM 51 C UNK 0 -10.064 0.938 -0.063 0.00 0.00 C+0 HETATM 52 O UNK 0 -10.703 1.500 1.027 0.00 0.00 O+0 HETATM 53 C UNK 0 -8.150 0.742 1.483 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.142 2.017 1.357 0.00 0.00 O+0 HETATM 55 N UNK 0 -7.401 0.204 2.541 0.00 0.00 N+0 HETATM 56 C UNK 0 -7.724 -0.849 3.444 0.00 0.00 C+0 HETATM 57 C UNK 0 -9.036 -0.733 4.168 0.00 0.00 C+0 HETATM 58 C UNK 0 -9.186 0.458 5.056 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.063 1.789 4.389 0.00 0.00 C+0 HETATM 60 C UNK 0 -8.351 0.365 6.318 0.00 0.00 C+0 HETATM 61 C UNK 0 -7.485 -2.227 2.949 0.00 0.00 C+0 HETATM 62 O UNK 0 -8.024 -3.135 3.682 0.00 0.00 O+0 HETATM 63 N UNK 0 -6.781 -2.651 1.842 0.00 0.00 N+0 HETATM 64 C UNK 0 -5.469 -2.117 1.397 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.065 -2.898 0.167 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.928 -4.250 0.471 0.00 0.00 O+0 HETATM 67 C UNK 0 -4.510 -2.135 2.504 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.714 -3.172 3.305 0.00 0.00 O+0 HETATM 69 N UNK 0 -3.454 -1.301 2.876 0.00 0.00 N+0 HETATM 70 C UNK 0 -2.148 -1.106 2.321 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.049 -1.267 3.371 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.272 -0.228 4.434 0.00 0.00 C+0 HETATM 73 C UNK 0 -1.055 -2.648 3.972 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.856 -1.882 1.096 0.00 0.00 C+0 HETATM 75 O UNK 0 -2.012 -3.159 1.273 0.00 0.00 O+0 HETATM 76 O UNK 0 -1.471 -1.378 -0.095 0.00 0.00 O+0 HETATM 77 C UNK 0 -0.295 -1.062 -0.701 0.00 0.00 C+0 HETATM 78 C UNK 0 0.931 -1.097 0.189 0.00 0.00 C+0 HETATM 79 H UNK 0 9.483 0.790 6.393 0.00 0.00 H+0 HETATM 80 H UNK 0 9.955 -0.435 7.677 0.00 0.00 H+0 HETATM 81 H UNK 0 11.197 0.674 6.887 0.00 0.00 H+0 HETATM 82 H UNK 0 10.993 -1.790 6.084 0.00 0.00 H+0 HETATM 83 H UNK 0 11.143 -0.372 4.909 0.00 0.00 H+0 HETATM 84 H UNK 0 8.552 -0.475 4.748 0.00 0.00 H+0 HETATM 85 H UNK 0 8.592 -1.884 5.853 0.00 0.00 H+0 HETATM 86 H UNK 0 8.325 -2.542 3.561 0.00 0.00 H+0 HETATM 87 H UNK 0 9.789 -3.249 4.293 0.00 0.00 H+0 HETATM 88 H UNK 0 10.324 -2.444 2.039 0.00 0.00 H+0 HETATM 89 H UNK 0 11.207 -1.446 3.198 0.00 0.00 H+0 HETATM 90 H UNK 0 8.490 -0.552 2.037 0.00 0.00 H+0 HETATM 91 H UNK 0 9.515 0.300 3.205 0.00 0.00 H+0 HETATM 92 H UNK 0 11.402 0.416 1.798 0.00 0.00 H+0 HETATM 93 H UNK 0 10.059 1.287 1.084 0.00 0.00 H+0 HETATM 94 H UNK 0 11.345 -1.419 0.275 0.00 0.00 H+0 HETATM 95 H UNK 0 12.404 0.328 -0.403 0.00 0.00 H+0 HETATM 96 H UNK 0 9.972 -1.537 -1.654 0.00 0.00 H+0 HETATM 97 H UNK 0 8.921 -1.801 -0.187 0.00 0.00 H+0 HETATM 98 H UNK 0 7.927 -1.133 -2.814 0.00 0.00 H+0 HETATM 99 H UNK 0 6.774 1.561 -1.944 0.00 0.00 H+0 HETATM 100 H UNK 0 7.225 0.735 -4.854 0.00 0.00 H+0 HETATM 101 H UNK 0 6.378 2.194 -4.321 0.00 0.00 H+0 HETATM 102 H UNK 0 8.565 3.040 -3.271 0.00 0.00 H+0 HETATM 103 H UNK 0 7.985 3.816 -5.348 0.00 0.00 H+0 HETATM 104 H UNK 0 8.276 2.240 -6.151 0.00 0.00 H+0 HETATM 105 H UNK 0 9.685 3.265 -5.517 0.00 0.00 H+0 HETATM 106 H UNK 0 9.513 0.294 -3.878 0.00 0.00 H+0 HETATM 107 H UNK 0 10.227 1.571 -2.845 0.00 0.00 H+0 HETATM 108 H UNK 0 10.483 1.669 -4.609 0.00 0.00 H+0 HETATM 109 H UNK 0 4.500 1.919 -3.189 0.00 0.00 H+0 HETATM 110 H UNK 0 3.289 -0.887 -3.190 0.00 0.00 H+0 HETATM 111 H UNK 0 1.673 -0.056 -4.798 0.00 0.00 H+0 HETATM 112 H UNK 0 2.610 1.526 -4.923 0.00 0.00 H+0 HETATM 113 H UNK 0 3.361 0.157 -6.750 0.00 0.00 H+0 HETATM 114 H UNK 0 4.650 0.367 -5.506 0.00 0.00 H+0 HETATM 115 H UNK 0 5.085 -1.711 -7.363 0.00 0.00 H+0 HETATM 116 H UNK 0 0.711 -0.706 -3.135 0.00 0.00 H+0 HETATM 117 H UNK 0 0.035 1.092 -0.871 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.319 2.016 -3.391 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.904 2.799 -1.937 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.066 1.994 0.324 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.389 4.703 -1.049 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.035 4.161 -0.060 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.165 3.543 -1.766 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.279 4.054 -0.158 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.326 2.625 1.028 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.241 4.018 1.274 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.273 -0.560 -1.985 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.932 1.724 -0.986 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.821 2.434 -3.010 0.00 0.00 H+0 HETATM 130 H UNK 0 -6.109 2.772 -2.827 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.527 2.525 -4.953 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.313 -0.186 -5.008 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.508 1.083 -3.944 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.781 1.365 -5.666 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.719 1.076 -4.716 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.845 1.313 -6.213 0.00 0.00 H+0 HETATM 137 H UNK 0 -7.567 -0.218 -5.423 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.096 -1.696 -0.376 0.00 0.00 H+0 HETATM 139 H UNK 0 -9.584 -0.769 1.034 0.00 0.00 H+0 HETATM 140 H UNK 0 -10.737 0.279 -0.653 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.572 1.714 -0.689 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.809 2.471 0.986 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.436 0.668 2.672 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.964 -0.767 4.311 0.00 0.00 H+0 HETATM 145 H UNK 0 -9.914 -0.768 3.498 0.00 0.00 H+0 HETATM 146 H UNK 0 -9.143 -1.641 4.837 0.00 0.00 H+0 HETATM 147 H UNK 0 -10.258 0.408 5.436 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.018 1.998 4.080 0.00 0.00 H+0 HETATM 149 H UNK 0 -9.808 1.861 3.588 0.00 0.00 H+0 HETATM 150 H UNK 0 -9.360 2.555 5.153 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.531 1.336 6.872 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.262 0.346 6.122 0.00 0.00 H+0 HETATM 153 H UNK 0 -8.736 -0.441 6.934 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.190 -3.407 1.253 0.00 0.00 H+0 HETATM 155 H UNK 0 -5.759 -1.101 1.029 0.00 0.00 H+0 HETATM 156 H UNK 0 -5.864 -2.769 -0.641 0.00 0.00 H+0 HETATM 157 H UNK 0 -4.152 -2.559 -0.328 0.00 0.00 H+0 HETATM 158 H UNK 0 -4.063 -4.603 0.198 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.653 -0.712 3.759 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.021 -0.031 2.017 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.086 -1.070 2.885 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.119 -0.540 5.060 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.472 0.777 4.009 0.00 0.00 H+0 HETATM 164 H UNK 0 -0.384 -0.106 5.103 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.895 -3.281 3.617 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.064 -3.124 3.877 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.228 -2.523 5.072 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.102 -1.860 -1.486 0.00 0.00 H+0 HETATM 169 H UNK 0 0.872 -2.040 0.767 0.00 0.00 H+0 HETATM 170 H UNK 0 1.862 -1.145 -0.411 0.00 0.00 H+0 HETATM 171 H UNK 0 0.947 -0.209 0.869 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 82 83 CONECT 3 2 4 84 85 CONECT 4 3 5 86 87 CONECT 5 4 6 88 89 CONECT 6 5 7 90 91 CONECT 7 6 8 92 93 CONECT 8 7 9 10 94 CONECT 9 8 95 CONECT 10 8 11 96 97 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 98 CONECT 14 13 15 19 99 CONECT 15 14 16 100 101 CONECT 16 15 17 18 102 CONECT 17 16 103 104 105 CONECT 18 16 106 107 108 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 109 CONECT 22 21 23 28 110 CONECT 23 22 24 111 112 CONECT 24 23 25 113 114 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 115 CONECT 28 22 29 30 CONECT 29 28 CONECT 30 28 31 116 CONECT 31 30 32 77 117 CONECT 32 31 33 34 CONECT 33 32 CONECT 34 32 35 118 CONECT 35 34 36 39 119 CONECT 36 35 37 38 120 CONECT 37 36 121 122 123 CONECT 38 36 124 125 126 CONECT 39 35 40 41 CONECT 40 39 CONECT 41 39 42 127 CONECT 42 41 43 47 128 CONECT 43 42 44 129 130 CONECT 44 43 45 46 131 CONECT 45 44 132 133 134 CONECT 46 44 135 136 137 CONECT 47 42 48 49 CONECT 48 47 CONECT 49 47 50 138 CONECT 50 49 51 53 139 CONECT 51 50 52 140 141 CONECT 52 51 142 CONECT 53 50 54 55 CONECT 54 53 CONECT 55 53 56 143 CONECT 56 55 57 61 144 CONECT 57 56 58 145 146 CONECT 58 57 59 60 147 CONECT 59 58 148 149 150 CONECT 60 58 151 152 153 CONECT 61 56 62 63 CONECT 62 61 CONECT 63 61 64 154 CONECT 64 63 65 67 155 CONECT 65 64 66 156 157 CONECT 66 65 158 CONECT 67 64 68 69 CONECT 68 67 CONECT 69 67 70 159 CONECT 70 69 71 74 160 CONECT 71 70 72 73 161 CONECT 72 71 162 163 164 CONECT 73 71 165 166 167 CONECT 74 70 75 76 CONECT 75 74 CONECT 76 74 77 CONECT 77 76 78 31 168 CONECT 78 77 169 170 171 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 2 CONECT 83 2 CONECT 84 3 CONECT 85 3 CONECT 86 4 CONECT 87 4 CONECT 88 5 CONECT 89 5 CONECT 90 6 CONECT 91 6 CONECT 92 7 CONECT 93 7 CONECT 94 8 CONECT 95 9 CONECT 96 10 CONECT 97 10 CONECT 98 13 CONECT 99 14 CONECT 100 15 CONECT 101 15 CONECT 102 16 CONECT 103 17 CONECT 104 17 CONECT 105 17 CONECT 106 18 CONECT 107 18 CONECT 108 18 CONECT 109 21 CONECT 110 22 CONECT 111 23 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 27 CONECT 116 30 CONECT 117 31 CONECT 118 34 CONECT 119 35 CONECT 120 36 CONECT 121 37 CONECT 122 37 CONECT 123 37 CONECT 124 38 CONECT 125 38 CONECT 126 38 CONECT 127 41 CONECT 128 42 CONECT 129 43 CONECT 130 43 CONECT 131 44 CONECT 132 45 CONECT 133 45 CONECT 134 45 CONECT 135 46 CONECT 136 46 CONECT 137 46 CONECT 138 49 CONECT 139 50 CONECT 140 51 CONECT 141 51 CONECT 142 52 CONECT 143 55 CONECT 144 56 CONECT 145 57 CONECT 146 57 CONECT 147 58 CONECT 148 59 CONECT 149 59 CONECT 150 59 CONECT 151 60 CONECT 152 60 CONECT 153 60 CONECT 154 63 CONECT 155 64 CONECT 156 65 CONECT 157 65 CONECT 158 66 CONECT 159 69 CONECT 160 70 CONECT 161 71 CONECT 162 72 CONECT 163 72 CONECT 164 72 CONECT 165 73 CONECT 166 73 CONECT 167 73 CONECT 168 77 CONECT 169 78 CONECT 170 78 CONECT 171 78 MASTER 0 0 0 0 0 0 0 0 171 0 342 0 END SMILES for NP0023435 (Massetolide E)[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C(=O)N([H])[C@@]1([H])C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0023435 (Massetolide E)InChI=1S/C53H93N9O16/c1-13-14-15-16-17-18-33(65)24-40(66)54-35(21-27(2)3)46(70)55-34(19-20-41(67)68)45(69)62-44-32(12)78-53(77)43(31(10)11)61-50(74)39(26-64)59-47(71)36(22-28(4)5)56-49(73)38(25-63)58-48(72)37(23-29(6)7)57-51(75)42(30(8)9)60-52(44)76/h27-39,42-44,63-65H,13-26H2,1-12H3,(H,54,66)(H,55,70)(H,56,73)(H,57,75)(H,58,72)(H,59,71)(H,60,76)(H,61,74)(H,62,69)(H,67,68)/t32-,33+,34-,35+,36+,37+,38-,39-,42-,43+,44-/m1/s1 3D Structure for NP0023435 (Massetolide E) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H93N9O16 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1112.3740 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1111.67403 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(3S,6R,9S,12R,15S,18R,21R,22R)-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxydecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(3S,6R,9S,12R,15S,18R,21R,22R)-6,12-bis(hydroxymethyl)-3,18-diisopropyl-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosan-21-yl]carbamoyl}-4-[(2S)-2-[(3S)-3-hydroxydecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]1C(C)OC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC1=O)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H93N9O16/c1-13-14-15-16-17-18-33(65)24-40(66)54-35(21-27(2)3)46(70)55-34(19-20-41(67)68)45(69)62-44-32(12)78-53(77)43(31(10)11)61-50(74)39(26-64)59-47(71)36(22-28(4)5)56-49(73)38(25-63)58-48(72)37(23-29(6)7)57-51(75)42(30(8)9)60-52(44)76/h27-39,42-44,63-65H,13-26H2,1-12H3,(H,54,66)(H,55,70)(H,56,73)(H,57,75)(H,58,72)(H,59,71)(H,60,76)(H,61,74)(H,62,69)(H,67,68)/t32?,33-,34+,35-,36-,37-,38+,39+,42+,43-,44+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GUMIALLQHODSIG-AQCLPQFOSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA005194 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00050159 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8947867 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10772552 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
