Showing NP-Card for Massetolide B (NP0023432)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:30:55 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:41:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0023432 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Massetolide B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Massetolide B is found in Pseudomonas sp. Based on a literature review very few articles have been published on Massetolide B. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0023432 (Massetolide B)
Mrv1652307042108183D
180180 0 0 0 0 999 V2000
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M END
3D MOL for NP0023432 (Massetolide B)
RDKit 3D
180180 0 0 0 0 0 0 0 0999 V2000
2.7341 -7.6246 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -7.1321 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -6.1428 -1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.6585 3.2049 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 3.1732 2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 4.2187 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 4.6331 0.7663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2159 5.2436 -0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6540 5.7403 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.2932 1.4804 2.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1973 1.4872 3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 2.4417 4.1996 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8110 2.0992 4.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 2.3784 5.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 0.4090 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 0.8029 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.4955 -2.1122 1.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.4322 -2.3286 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -2.0808 3.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 -1.3669 3.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -2.6220 3.8059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -2.5925 3.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2152 -3.9623 3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -5.1153 4.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0479 -6.4235 3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -5.1265 5.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -2.1485 4.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.6401 6.7018 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.9629 3.3950 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3722 4.7556 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.0999 0.5112 3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 1.8847 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 3.4979 3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7115 2.4499 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 1.0727 5.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 2.7516 5.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 3.3209 5.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 2.1819 6.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 1.5233 4.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 -1.0279 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4680 -2.7122 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1772 -3.0153 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -3.9681 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 -2.4904 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 -3.1870 4.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 -1.8640 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 2 0
12 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
17 19 1 0
15 20 1 0
20 21 2 0
20 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
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26 28 1 0
23 29 1 0
29 30 2 0
29 31 1 0
31 32 1 0
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36 37 1 0
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37 39 1 0
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44 49 1 0
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10100 1 0
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14103 1 0
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16105 1 0
16106 1 0
17107 1 1
18108 1 0
18109 1 0
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19111 1 0
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28120 1 0
31121 1 0
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35123 1 0
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38126 1 0
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38128 1 0
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40131 1 0
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44135 1 1
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75173 1 0
76174 1 0
76175 1 0
76176 1 0
80177 1 1
81178 1 0
81179 1 0
81180 1 0
M END
3D SDF for NP0023432 (Massetolide B)
Mrv1652307042108183D
180180 0 0 0 0 999 V2000
2.7341 -7.6246 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -7.1321 -0.8522 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6892 -6.1428 -1.5507 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2472 -6.6235 -2.8657 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7676 -5.8295 -3.6286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1567 -5.8532 -3.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5725 -5.4652 -1.8265 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3938 -4.1402 -1.2512 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0520 -2.9423 -1.8095 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4814 -3.0708 -1.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 -2.4451 -3.1161 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4629 -1.1355 -3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3503 -0.9845 -2.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 -0.3943 -4.4483 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 0.4205 -5.5104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4608 0.3809 -6.7546 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8938 0.7517 -6.8171 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3578 0.5116 -8.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8598 0.0740 -5.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.4126 2.6794 -3.6351 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8654 2.2605 -4.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9079 2.9402 -5.7948 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0948 2.3932 -6.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 2.5126 -6.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 1.6476 -7.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1877 2.0048 0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6585 3.2049 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 3.1732 2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 4.2187 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 4.6331 0.7663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2159 5.2436 -0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6540 5.7403 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 4.1593 -1.6825 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3985 4.6688 -3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 4.0192 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7704 4.8843 2.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 2.7655 1.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 1.4804 2.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1973 1.4872 3.0642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5389 2.4417 4.1996 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8110 2.0992 4.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 2.3784 5.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 0.4090 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 0.8029 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 -0.8752 0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 -2.1122 1.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6291 -2.9483 0.7519 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4322 -2.3286 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -2.0808 3.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 -1.3669 3.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -2.6220 3.8059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -2.5925 3.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2152 -3.9623 3.1440 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4539 -5.1153 4.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0479 -6.4235 3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -5.1265 5.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -2.1485 4.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -2.2133 5.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2939 -1.7130 5.1348 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.1523 -0.0917 6.5720 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.8950 -1.4219 5.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 0.2097 3.3596 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 1.4754 3.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0602 2.7198 3.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8886 2.7731 5.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 3.7748 3.6122 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6639 4.0803 2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 1.6771 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0072 1.3363 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1831 0.0086 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 -8.1006 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -8.4586 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 -6.8370 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0982 -6.5542 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 -7.9658 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3058 -5.1666 -1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0951 -5.8656 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2084 -6.7168 -3.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 -7.6829 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8126 -6.3065 -4.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3221 -3.8683 -1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9272 -3.0931 -3.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5890 0.2890 -5.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3784 -0.6565 -7.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9229 1.0536 -7.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0853 1.8664 -6.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4302 -0.5501 -8.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 1.0734 -8.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3301 1.0005 -8.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4131 0.8446 -5.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7053 -0.3302 -6.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4708 -0.7537 -5.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0036 3.5866 -4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1974 3.6730 -3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8435 1.1841 -4.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 2.5367 -3.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 2.7197 -6.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0413 4.0553 -5.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 1.2908 -7.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0959 3.5248 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0062 1.2085 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9628 5.1363 0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8148 5.6746 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 6.0635 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 5.9417 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6401 6.7018 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3356 5.0496 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 3.6471 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9629 3.3950 -1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9589 3.9395 -3.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3722 4.7556 -3.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7877 5.6981 -3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5779 2.5851 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1924 1.2183 2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0999 0.5112 3.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3192 1.8847 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5594 3.4979 3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7115 2.4499 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 1.0727 5.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8176 2.7516 5.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8286 3.3209 5.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 2.1819 6.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7782 1.5233 4.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6032 -1.0279 0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4680 -2.7122 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1772 -3.0153 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 -3.9681 1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0632 -2.4904 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3303 -3.1870 4.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3634 -1.8640 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0591 -3.9047 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 -4.2111 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4341 -5.2925 4.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9720 -6.9222 2.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5908 -7.1031 3.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3534 -6.1822 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2131 -6.1796 5.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4725 -4.6934 4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 -4.6666 6.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9877 -2.4282 5.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 0.4112 4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1360 -0.2030 7.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5236 0.8596 6.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5063 -1.8430 7.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0070 -0.4274 2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6005 1.3666 3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2470 3.2401 3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 2.7040 5.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1540 3.7877 5.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4708 2.0614 5.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0651 3.3194 4.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 4.0516 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9498 5.2037 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6230 3.6018 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6089 1.0340 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9811 0.0389 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2389 -0.3586 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4347 -0.7048 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
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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
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11 12 1 0 0 0 0
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14 15 1 0 0 0 0
15 16 1 0 0 0 0
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15 20 1 0 0 0 0
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24 25 1 0 0 0 0
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49 50 2 0 0 0 0
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51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
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55 56 2 0 0 0 0
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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
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 2 0 0 0 0
63 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
66 69 1 0 0 0 0
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71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 2 0 0 0 0
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79 80 1 0 0 0 0
80 81 1 0 0 0 0
80 32 1 0 0 0 0
1 82 1 0 0 0 0
1 83 1 0 0 0 0
1 84 1 0 0 0 0
2 85 1 0 0 0 0
2 86 1 0 0 0 0
3 87 1 0 0 0 0
3 88 1 0 0 0 0
4 89 1 0 0 0 0
4 90 1 0 0 0 0
5 91 1 0 0 0 0
5 92 1 0 0 0 0
6 93 1 0 0 0 0
6 94 1 0 0 0 0
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8 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 1 0 0 0
10100 1 0 0 0 0
11101 1 0 0 0 0
11102 1 0 0 0 0
14103 1 0 0 0 0
15104 1 6 0 0 0
16105 1 0 0 0 0
16106 1 0 0 0 0
17107 1 1 0 0 0
18108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
19111 1 0 0 0 0
19112 1 0 0 0 0
19113 1 0 0 0 0
22114 1 0 0 0 0
23115 1 1 0 0 0
24116 1 0 0 0 0
24117 1 0 0 0 0
25118 1 0 0 0 0
25119 1 0 0 0 0
28120 1 0 0 0 0
31121 1 0 0 0 0
32122 1 6 0 0 0
35123 1 0 0 0 0
36124 1 1 0 0 0
37125 1 6 0 0 0
38126 1 0 0 0 0
38127 1 0 0 0 0
38128 1 0 0 0 0
39129 1 0 0 0 0
39130 1 0 0 0 0
40131 1 0 0 0 0
40132 1 0 0 0 0
40133 1 0 0 0 0
43134 1 0 0 0 0
44135 1 1 0 0 0
45136 1 0 0 0 0
45137 1 0 0 0 0
46138 1 6 0 0 0
47139 1 0 0 0 0
47140 1 0 0 0 0
47141 1 0 0 0 0
48142 1 0 0 0 0
48143 1 0 0 0 0
48144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 1 0 0 0
53147 1 0 0 0 0
53148 1 0 0 0 0
54149 1 0 0 0 0
57150 1 0 0 0 0
58151 1 6 0 0 0
59152 1 0 0 0 0
59153 1 0 0 0 0
60154 1 1 0 0 0
61155 1 0 0 0 0
61156 1 0 0 0 0
61157 1 0 0 0 0
62158 1 0 0 0 0
62159 1 0 0 0 0
62160 1 0 0 0 0
65161 1 0 0 0 0
66162 1 6 0 0 0
67163 1 0 0 0 0
67164 1 0 0 0 0
68165 1 0 0 0 0
71166 1 0 0 0 0
72167 1 6 0 0 0
73168 1 6 0 0 0
74169 1 0 0 0 0
74170 1 0 0 0 0
74171 1 0 0 0 0
75172 1 0 0 0 0
75173 1 0 0 0 0
76174 1 0 0 0 0
76175 1 0 0 0 0
76176 1 0 0 0 0
80177 1 1 0 0 0
81178 1 0 0 0 0
81179 1 0 0 0 0
81180 1 0 0 0 0
M END
> <DATABASE_ID>
NP0023432
> <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])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])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])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C56H99N9O16/c1-13-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(4)5)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)15-3)64-53(77)42(29-67)62-50(74)39(25-31(6)7)59-52(76)41(28-66)61-51(75)40(26-32(8)9)60-54(78)45(33(10)14-2)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t33-,34+,35-,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1
> <INCHI_KEY>
DTEBAJZTWHMPEF-ZYLPFPQOSA-N
> <FORMULA>
C56H99N9O16
> <MOLECULAR_WEIGHT>
1154.455
> <EXACT_MASS>
1153.720978144
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
180
> <JCHEM_AVERAGE_POLARIZABILITY>
124.53003366576452
> <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,22S)-3-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-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-hydroxyundecanamido]-4-methylpentanamido]butanoic acid
> <ALOGPS_LOGP>
1.99
> <JCHEM_LOGP>
1.9878811956666689
> <ALOGPS_LOGS>
-4.65
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.232609163433407
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9006051268388053
> <JCHEM_POLAR_SURFACE_AREA>
386.18999999999994
> <JCHEM_REFRACTIVITY>
295.8328000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.60e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(3S,6R,9S,12R,15S,18R,21R,22S)-3-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-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-hydroxyundecanamido]-4-methylpentanamido]butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0023432 (Massetolide B)
RDKit 3D
180180 0 0 0 0 0 0 0 0999 V2000
2.7341 -7.6246 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 -7.1321 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 -6.1428 -1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2472 -6.6235 -2.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7676 -5.8295 -3.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1567 -5.8532 -3.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5725 -5.4652 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3938 -4.1402 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0520 -2.9423 -1.8095 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4814 -3.0708 -1.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 -2.4451 -3.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4629 -1.1355 -3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3503 -0.9845 -2.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 -0.3943 -4.4483 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6941 0.4205 -5.5104 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4608 0.3809 -6.7546 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8938 0.7517 -6.8171 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3578 0.5116 -8.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8598 0.0740 -5.9178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6121 1.9553 -5.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5801 2.6323 -5.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5158 2.3013 -4.3504 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 2.6794 -3.6351 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8654 2.2605 -4.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 2.9402 -5.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 2.3932 -6.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 2.5126 -6.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 1.6476 -7.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 1.8028 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3902 0.5904 -2.6408 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0702 2.3921 -1.1680 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1877 2.0048 0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6585 3.2049 0.9763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 3.1732 2.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 4.2187 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 4.6331 0.7663 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2159 5.2436 -0.6425 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6540 5.7403 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 4.1593 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3985 4.6688 -3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 4.0192 1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7704 4.8843 2.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6140 2.7655 1.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2932 1.4804 2.0715 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1973 1.4872 3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5389 2.4417 4.1996 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8110 2.0992 4.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4128 2.3784 5.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 0.4090 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 0.8029 -0.0205 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8044 -0.8752 0.9866 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4955 -2.1122 1.6555 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6291 -2.9483 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4322 -2.3286 0.4366 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1300 -2.0808 3.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 -1.3669 3.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1093 -2.6220 3.8059 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6479 -2.5925 3.6134 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2152 -3.9623 3.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4539 -5.1153 4.0170 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0479 -6.4235 3.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4736 -5.1265 5.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -2.1485 4.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8372 -2.2133 5.8918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2939 -1.7130 5.1348 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9242 -0.3821 5.0378 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1523 -0.0917 6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0043 -1.0783 7.0969 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2557 -0.4675 4.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8950 -1.4219 5.0429 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8930 0.2097 3.3596 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4891 1.4754 3.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0602 2.7198 3.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8886 2.7731 5.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 3.7748 3.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6639 4.0803 2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 1.6771 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3652 1.5196 0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1479 2.0408 1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0072 1.3363 0.7958 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1831 0.0086 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 -8.1006 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 -8.4586 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 -6.8370 -1.8429 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0023432 (Massetolide B)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 2.734 -7.625 -1.691 0.00 0.00 C+0 HETATM 2 C UNK 0 1.575 -7.132 -0.852 0.00 0.00 C+0 HETATM 3 C UNK 0 0.689 -6.143 -1.551 0.00 0.00 C+0 HETATM 4 C UNK 0 0.247 -6.624 -2.866 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.768 -5.830 -3.629 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.157 -5.853 -3.147 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.572 -5.465 -1.827 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.394 -4.140 -1.251 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.052 -2.942 -1.810 0.00 0.00 C+0 HETATM 10 O UNK 0 -4.481 -3.071 -1.750 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.645 -2.445 -3.116 0.00 0.00 C+0 HETATM 12 C UNK 0 -3.463 -1.135 -3.394 0.00 0.00 C+0 HETATM 13 O UNK 0 -4.350 -0.985 -2.555 0.00 0.00 O+0 HETATM 14 N UNK 0 -3.056 -0.394 -4.448 0.00 0.00 N+0 HETATM 15 C UNK 0 -2.694 0.421 -5.510 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.461 0.381 -6.755 0.00 0.00 C+0 HETATM 17 C UNK 0 -4.894 0.752 -6.817 0.00 0.00 C+0 HETATM 18 C UNK 0 -5.358 0.512 -8.288 0.00 0.00 C+0 HETATM 19 C UNK 0 -5.860 0.074 -5.918 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.612 1.955 -5.052 0.00 0.00 C+0 HETATM 21 O UNK 0 -3.580 2.632 -5.384 0.00 0.00 O+0 HETATM 22 N UNK 0 -1.516 2.301 -4.350 0.00 0.00 N+0 HETATM 23 C UNK 0 -0.413 2.679 -3.635 0.00 0.00 C+0 HETATM 24 C UNK 0 0.865 2.260 -4.487 0.00 0.00 C+0 HETATM 25 C UNK 0 0.908 2.940 -5.795 0.00 0.00 C+0 HETATM 26 C UNK 0 2.095 2.393 -6.536 0.00 0.00 C+0 HETATM 27 O UNK 0 3.251 2.513 -6.236 0.00 0.00 O+0 HETATM 28 O UNK 0 1.775 1.648 -7.738 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.280 1.803 -2.372 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.390 0.590 -2.641 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.070 2.392 -1.168 0.00 0.00 N+0 HETATM 32 C UNK 0 0.188 2.005 0.180 0.00 0.00 C+0 HETATM 33 C UNK 0 0.659 3.205 0.976 0.00 0.00 C+0 HETATM 34 O UNK 0 0.011 3.173 2.123 0.00 0.00 O+0 HETATM 35 N UNK 0 1.551 4.219 0.735 0.00 0.00 N+0 HETATM 36 C UNK 0 2.886 4.633 0.766 0.00 0.00 C+0 HETATM 37 C UNK 0 3.216 5.244 -0.643 0.00 0.00 C+0 HETATM 38 C UNK 0 4.654 5.740 -0.635 0.00 0.00 C+0 HETATM 39 C UNK 0 3.150 4.159 -1.683 0.00 0.00 C+0 HETATM 40 C UNK 0 3.398 4.669 -3.074 0.00 0.00 C+0 HETATM 41 C UNK 0 4.029 4.019 1.356 0.00 0.00 C+0 HETATM 42 O UNK 0 4.770 4.884 2.033 0.00 0.00 O+0 HETATM 43 N UNK 0 4.614 2.765 1.438 0.00 0.00 N+0 HETATM 44 C UNK 0 4.293 1.480 2.071 0.00 0.00 C+0 HETATM 45 C UNK 0 3.197 1.487 3.064 0.00 0.00 C+0 HETATM 46 C UNK 0 3.539 2.442 4.200 0.00 0.00 C+0 HETATM 47 C UNK 0 4.811 2.099 4.899 0.00 0.00 C+0 HETATM 48 C UNK 0 2.413 2.378 5.245 0.00 0.00 C+0 HETATM 49 C UNK 0 4.304 0.409 1.055 0.00 0.00 C+0 HETATM 50 O UNK 0 3.688 0.803 -0.021 0.00 0.00 O+0 HETATM 51 N UNK 0 4.804 -0.875 0.987 0.00 0.00 N+0 HETATM 52 C UNK 0 4.495 -2.112 1.656 0.00 0.00 C+0 HETATM 53 C UNK 0 3.629 -2.948 0.752 0.00 0.00 C+0 HETATM 54 O UNK 0 2.432 -2.329 0.437 0.00 0.00 O+0 HETATM 55 C UNK 0 4.130 -2.081 3.051 0.00 0.00 C+0 HETATM 56 O UNK 0 4.998 -1.367 3.741 0.00 0.00 O+0 HETATM 57 N UNK 0 3.109 -2.622 3.806 0.00 0.00 N+0 HETATM 58 C UNK 0 1.648 -2.592 3.613 0.00 0.00 C+0 HETATM 59 C UNK 0 1.215 -3.962 3.144 0.00 0.00 C+0 HETATM 60 C UNK 0 1.454 -5.115 4.017 0.00 0.00 C+0 HETATM 61 C UNK 0 1.048 -6.423 3.273 0.00 0.00 C+0 HETATM 62 C UNK 0 0.474 -5.127 5.208 0.00 0.00 C+0 HETATM 63 C UNK 0 0.980 -2.148 4.871 0.00 0.00 C+0 HETATM 64 O UNK 0 1.837 -2.213 5.892 0.00 0.00 O+0 HETATM 65 N UNK 0 -0.294 -1.713 5.135 0.00 0.00 N+0 HETATM 66 C UNK 0 -0.924 -0.382 5.038 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.152 -0.092 6.572 0.00 0.00 C+0 HETATM 68 O UNK 0 -2.004 -1.078 7.097 0.00 0.00 O+0 HETATM 69 C UNK 0 -2.256 -0.468 4.410 0.00 0.00 C+0 HETATM 70 O UNK 0 -2.895 -1.422 5.043 0.00 0.00 O+0 HETATM 71 N UNK 0 -2.893 0.210 3.360 0.00 0.00 N+0 HETATM 72 C UNK 0 -3.489 1.475 3.167 0.00 0.00 C+0 HETATM 73 C UNK 0 -3.060 2.720 3.730 0.00 0.00 C+0 HETATM 74 C UNK 0 -2.889 2.773 5.250 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.226 3.775 3.612 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.664 4.080 2.249 0.00 0.00 C+0 HETATM 77 C UNK 0 -3.376 1.677 1.617 0.00 0.00 C+0 HETATM 78 O UNK 0 -4.365 1.520 0.886 0.00 0.00 O+0 HETATM 79 O UNK 0 -2.148 2.041 1.062 0.00 0.00 O+0 HETATM 80 C UNK 0 -1.007 1.336 0.796 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.183 0.009 0.028 0.00 0.00 C+0 HETATM 82 H UNK 0 2.381 -8.101 -2.624 0.00 0.00 H+0 HETATM 83 H UNK 0 3.252 -8.459 -1.097 0.00 0.00 H+0 HETATM 84 H UNK 0 3.495 -6.837 -1.843 0.00 0.00 H+0 HETATM 85 H UNK 0 2.098 -6.554 0.032 0.00 0.00 H+0 HETATM 86 H UNK 0 1.095 -7.966 -0.364 0.00 0.00 H+0 HETATM 87 H UNK 0 1.306 -5.167 -1.644 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.095 -5.866 -0.802 0.00 0.00 H+0 HETATM 89 H UNK 0 1.208 -6.717 -3.507 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.079 -7.683 -2.753 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.813 -6.306 -4.672 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.381 -4.786 -3.844 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.802 -5.441 -3.981 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.460 -6.986 -3.233 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.736 -5.655 -1.817 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.281 -6.276 -1.099 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.322 -3.868 -1.036 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.788 -4.207 -0.168 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.884 -2.113 -1.042 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.768 -3.654 -1.018 0.00 0.00 H+0 HETATM 101 H UNK 0 -1.578 -2.101 -3.102 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.927 -3.093 -3.929 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.965 0.569 -4.079 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.589 0.289 -5.747 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.378 -0.657 -7.158 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.923 1.054 -7.508 0.00 0.00 H+0 HETATM 107 H UNK 0 -5.085 1.866 -6.719 0.00 0.00 H+0 HETATM 108 H UNK 0 -5.430 -0.550 -8.473 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.653 1.073 -8.915 0.00 0.00 H+0 HETATM 110 H UNK 0 -6.330 1.000 -8.385 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.413 0.845 -5.283 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.705 -0.330 -6.557 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.471 -0.754 -5.328 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.004 3.587 -4.257 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.197 3.673 -3.344 0.00 0.00 H+0 HETATM 116 H UNK 0 0.844 1.184 -4.630 0.00 0.00 H+0 HETATM 117 H UNK 0 1.710 2.537 -3.863 0.00 0.00 H+0 HETATM 118 H UNK 0 0.002 2.720 -6.394 0.00 0.00 H+0 HETATM 119 H UNK 0 1.041 4.055 -5.690 0.00 0.00 H+0 HETATM 120 H UNK 0 0.842 1.291 -7.868 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.096 3.525 -1.281 0.00 0.00 H+0 HETATM 122 H UNK 0 1.006 1.208 0.099 0.00 0.00 H+0 HETATM 123 H UNK 0 0.963 5.136 0.429 0.00 0.00 H+0 HETATM 124 H UNK 0 2.815 5.675 1.307 0.00 0.00 H+0 HETATM 125 H UNK 0 2.550 6.064 -0.885 0.00 0.00 H+0 HETATM 126 H UNK 0 5.026 5.942 -1.667 0.00 0.00 H+0 HETATM 127 H UNK 0 4.640 6.702 -0.096 0.00 0.00 H+0 HETATM 128 H UNK 0 5.336 5.050 -0.089 0.00 0.00 H+0 HETATM 129 H UNK 0 2.196 3.647 -1.646 0.00 0.00 H+0 HETATM 130 H UNK 0 3.963 3.395 -1.440 0.00 0.00 H+0 HETATM 131 H UNK 0 3.959 3.939 -3.709 0.00 0.00 H+0 HETATM 132 H UNK 0 2.372 4.756 -3.590 0.00 0.00 H+0 HETATM 133 H UNK 0 3.788 5.698 -3.143 0.00 0.00 H+0 HETATM 134 H UNK 0 5.578 2.585 0.932 0.00 0.00 H+0 HETATM 135 H UNK 0 5.192 1.218 2.763 0.00 0.00 H+0 HETATM 136 H UNK 0 3.100 0.511 3.513 0.00 0.00 H+0 HETATM 137 H UNK 0 2.319 1.885 2.603 0.00 0.00 H+0 HETATM 138 H UNK 0 3.559 3.498 3.900 0.00 0.00 H+0 HETATM 139 H UNK 0 5.712 2.450 4.350 0.00 0.00 H+0 HETATM 140 H UNK 0 4.913 1.073 5.260 0.00 0.00 H+0 HETATM 141 H UNK 0 4.818 2.752 5.821 0.00 0.00 H+0 HETATM 142 H UNK 0 1.829 3.321 5.286 0.00 0.00 H+0 HETATM 143 H UNK 0 2.865 2.182 6.217 0.00 0.00 H+0 HETATM 144 H UNK 0 1.778 1.523 4.952 0.00 0.00 H+0 HETATM 145 H UNK 0 5.603 -1.028 0.249 0.00 0.00 H+0 HETATM 146 H UNK 0 5.468 -2.712 1.653 0.00 0.00 H+0 HETATM 147 H UNK 0 4.177 -3.015 -0.217 0.00 0.00 H+0 HETATM 148 H UNK 0 3.578 -3.968 1.100 0.00 0.00 H+0 HETATM 149 H UNK 0 2.063 -2.490 -0.456 0.00 0.00 H+0 HETATM 150 H UNK 0 3.330 -3.187 4.688 0.00 0.00 H+0 HETATM 151 H UNK 0 1.363 -1.864 2.861 0.00 0.00 H+0 HETATM 152 H UNK 0 0.059 -3.905 3.036 0.00 0.00 H+0 HETATM 153 H UNK 0 1.520 -4.211 2.139 0.00 0.00 H+0 HETATM 154 H UNK 0 2.434 -5.293 4.403 0.00 0.00 H+0 HETATM 155 H UNK 0 1.972 -6.922 2.880 0.00 0.00 H+0 HETATM 156 H UNK 0 0.591 -7.103 3.966 0.00 0.00 H+0 HETATM 157 H UNK 0 0.353 -6.182 2.463 0.00 0.00 H+0 HETATM 158 H UNK 0 0.213 -6.180 5.513 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.473 -4.693 4.846 0.00 0.00 H+0 HETATM 160 H UNK 0 0.876 -4.667 6.095 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.988 -2.428 5.544 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.309 0.411 4.699 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.136 -0.203 7.063 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.524 0.860 6.756 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.506 -1.843 7.446 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.007 -0.427 2.490 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.601 1.367 3.299 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.247 3.240 3.276 0.00 0.00 H+0 HETATM 169 H UNK 0 -1.782 2.704 5.396 0.00 0.00 H+0 HETATM 170 H UNK 0 -3.154 3.788 5.584 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.471 2.061 5.803 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.935 4.694 4.186 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.065 3.319 4.210 0.00 0.00 H+0 HETATM 174 H UNK 0 -3.857 4.052 1.520 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.950 5.204 2.259 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.623 3.602 1.936 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.609 1.034 1.844 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.981 0.039 -0.701 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.239 -0.359 -0.362 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.435 -0.705 0.847 0.00 0.00 H+0 CONECT 1 2 82 83 84 CONECT 2 1 3 85 86 CONECT 3 2 4 87 88 CONECT 4 3 5 89 90 CONECT 5 4 6 91 92 CONECT 6 5 7 93 94 CONECT 7 6 8 95 96 CONECT 8 7 9 97 98 CONECT 9 8 10 11 99 CONECT 10 9 100 CONECT 11 9 12 101 102 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 103 CONECT 15 14 16 20 104 CONECT 16 15 17 105 106 CONECT 17 16 18 19 107 CONECT 18 17 108 109 110 CONECT 19 17 111 112 113 CONECT 20 15 21 22 CONECT 21 20 CONECT 22 20 23 114 CONECT 23 22 24 29 115 CONECT 24 23 25 116 117 CONECT 25 24 26 118 119 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 120 CONECT 29 23 30 31 CONECT 30 29 CONECT 31 29 32 121 CONECT 32 31 33 80 122 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 123 CONECT 36 35 37 41 124 CONECT 37 36 38 39 125 CONECT 38 37 126 127 128 CONECT 39 37 40 129 130 CONECT 40 39 131 132 133 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 134 CONECT 44 43 45 49 135 CONECT 45 44 46 136 137 CONECT 46 45 47 48 138 CONECT 47 46 139 140 141 CONECT 48 46 142 143 144 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 145 CONECT 52 51 53 55 146 CONECT 53 52 54 147 148 CONECT 54 53 149 CONECT 55 52 56 57 CONECT 56 55 CONECT 57 55 58 150 CONECT 58 57 59 63 151 CONECT 59 58 60 152 153 CONECT 60 59 61 62 154 CONECT 61 60 155 156 157 CONECT 62 60 158 159 160 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 161 CONECT 66 65 67 69 162 CONECT 67 66 68 163 164 CONECT 68 67 165 CONECT 69 66 70 71 CONECT 70 69 CONECT 71 69 72 166 CONECT 72 71 73 77 167 CONECT 73 72 74 75 168 CONECT 74 73 169 170 171 CONECT 75 73 76 172 173 CONECT 76 75 174 175 176 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 80 CONECT 80 79 81 32 177 CONECT 81 80 178 179 180 CONECT 82 1 CONECT 83 1 CONECT 84 1 CONECT 85 2 CONECT 86 2 CONECT 87 3 CONECT 88 3 CONECT 89 4 CONECT 90 4 CONECT 91 5 CONECT 92 5 CONECT 93 6 CONECT 94 6 CONECT 95 7 CONECT 96 7 CONECT 97 8 CONECT 98 8 CONECT 99 9 CONECT 100 10 CONECT 101 11 CONECT 102 11 CONECT 103 14 CONECT 104 15 CONECT 105 16 CONECT 106 16 CONECT 107 17 CONECT 108 18 CONECT 109 18 CONECT 110 18 CONECT 111 19 CONECT 112 19 CONECT 113 19 CONECT 114 22 CONECT 115 23 CONECT 116 24 CONECT 117 24 CONECT 118 25 CONECT 119 25 CONECT 120 28 CONECT 121 31 CONECT 122 32 CONECT 123 35 CONECT 124 36 CONECT 125 37 CONECT 126 38 CONECT 127 38 CONECT 128 38 CONECT 129 39 CONECT 130 39 CONECT 131 40 CONECT 132 40 CONECT 133 40 CONECT 134 43 CONECT 135 44 CONECT 136 45 CONECT 137 45 CONECT 138 46 CONECT 139 47 CONECT 140 47 CONECT 141 47 CONECT 142 48 CONECT 143 48 CONECT 144 48 CONECT 145 51 CONECT 146 52 CONECT 147 53 CONECT 148 53 CONECT 149 54 CONECT 150 57 CONECT 151 58 CONECT 152 59 CONECT 153 59 CONECT 154 60 CONECT 155 61 CONECT 156 61 CONECT 157 61 CONECT 158 62 CONECT 159 62 CONECT 160 62 CONECT 161 65 CONECT 162 66 CONECT 163 67 CONECT 164 67 CONECT 165 68 CONECT 166 71 CONECT 167 72 CONECT 168 73 CONECT 169 74 CONECT 170 74 CONECT 171 74 CONECT 172 75 CONECT 173 75 CONECT 174 76 CONECT 175 76 CONECT 176 76 CONECT 177 80 CONECT 178 81 CONECT 179 81 CONECT 180 81 MASTER 0 0 0 0 0 0 0 0 180 0 360 0 END SMILES for NP0023432 (Massetolide B)[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])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])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])C([H])([H])[H] INCHI for NP0023432 (Massetolide B)InChI=1S/C56H99N9O16/c1-13-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(4)5)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)15-3)64-53(77)42(29-67)62-50(74)39(25-31(6)7)59-52(76)41(28-66)61-51(75)40(26-32(8)9)60-54(78)45(33(10)14-2)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t33-,34+,35-,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1 3D Structure for NP0023432 (Massetolide B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C56H99N9O16 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1154.4550 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1153.72098 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4R)-4-{[(3S,6R,9S,12R,15S,18R,21R,22S)-3-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-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-hydroxyundecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4R)-4-{[(3S,6R,9S,12R,15S,18R,21R,22S)-3-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-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-hydroxyundecanamido]-4-methylpentanamido]butanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC[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)CC)C(C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C56H99N9O16/c1-13-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(4)5)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)15-3)64-53(77)42(29-67)62-50(74)39(25-31(6)7)59-52(76)41(28-66)61-51(75)40(26-32(8)9)60-54(78)45(33(10)14-2)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t33?,34?,35?,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DTEBAJZTWHMPEF-ZYLPFPQOSA-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 | NPA019821 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00050156 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8781624 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10606257 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
