Showing NP-Card for Verrucamide B (NP0009996)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:39:49 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:50 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009996 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Verrucamide B | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-(butan-2-yl)-8,11,17,23,29,32,38,41-octahydroxy-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetraconta-7,10,16,22,28,31,37,40-octaene-2,5,14,20,26,35-hexone belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Verrucamide B is found in Albifimbria verrucaria and Myrothecium. Based on a literature review very few articles have been published on (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-(butan-2-yl)-8,11,17,23,29,32,38,41-octahydroxy-18,24-bis(1-hydroxyethyl)-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetraconta-7,10,16,22,28,31,37,40-octaene-2,5,14,20,26,35-hexone. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009996 (Verrucamide B)
Mrv1652307012120353D
211212 0 0 0 0 999 V2000
3.9030 -8.7152 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 -8.1126 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0
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28133 1 0 0 0 0
28134 1 0 0 0 0
29135 1 0 0 0 0
31136 1 0 0 0 0
31137 1 0 0 0 0
31138 1 0 0 0 0
34139 1 1 0 0 0
35140 1 1 0 0 0
36141 1 0 0 0 0
36142 1 0 0 0 0
36143 1 0 0 0 0
37144 1 0 0 0 0
37145 1 0 0 0 0
37146 1 0 0 0 0
38147 1 0 0 0 0
41148 1 1 0 0 0
42149 1 1 0 0 0
43150 1 0 0 0 0
43151 1 0 0 0 0
43152 1 0 0 0 0
44153 1 0 0 0 0
46154 1 0 0 0 0
46155 1 0 0 0 0
46156 1 0 0 0 0
49157 1 1 0 0 0
50158 1 1 0 0 0
51159 1 0 0 0 0
51160 1 0 0 0 0
51161 1 0 0 0 0
52162 1 0 0 0 0
52163 1 0 0 0 0
52164 1 0 0 0 0
53165 1 0 0 0 0
56166 1 0 0 0 0
56167 1 0 0 0 0
57168 1 0 0 0 0
60169 1 6 0 0 0
61170 1 0 0 0 0
61171 1 0 0 0 0
63172 1 0 0 0 0
64173 1 0 0 0 0
65174 1 0 0 0 0
66175 1 0 0 0 0
67176 1 0 0 0 0
69177 1 0 0 0 0
69178 1 0 0 0 0
69179 1 0 0 0 0
72180 1 1 0 0 0
73181 1 6 0 0 0
74182 1 0 0 0 0
74183 1 0 0 0 0
74184 1 0 0 0 0
75185 1 0 0 0 0
75186 1 0 0 0 0
75187 1 0 0 0 0
76188 1 0 0 0 0
79189 1 1 0 0 0
80190 1 0 0 0 0
80191 1 0 0 0 0
81192 1 0 0 0 0
82193 1 0 0 0 0
85194 1 1 0 0 0
86195 1 6 0 0 0
87196 1 0 0 0 0
87197 1 0 0 0 0
87198 1 0 0 0 0
88199 1 0 0 0 0
88200 1 0 0 0 0
88201 1 0 0 0 0
90202 1 0 0 0 0
90203 1 0 0 0 0
90204 1 0 0 0 0
93205 1 1 0 0 0
94206 1 0 0 0 0
94207 1 0 0 0 0
95208 1 0 0 0 0
97209 1 0 0 0 0
97210 1 0 0 0 0
97211 1 0 0 0 0
M END
3D MOL for NP0009996 (Verrucamide B)
RDKit 3D
211212 0 0 0 0 0 0 0 0999 V2000
3.9030 -8.7152 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 -8.1126 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -6.7854 0.5925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6067 -6.8990 1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -5.6190 -0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0097 -5.4186 -1.2984 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8086 -4.7279 -1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3399 -4.0229 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0245 -4.7690 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1395 -3.8725 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0800 -3.7632 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 -2.6116 1.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -4.8861 1.8639 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7515 -4.9220 3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0177 -4.7159 2.2074 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3872 -5.1849 3.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0142 -4.1605 1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8032 -3.3152 1.9505 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2852 -4.4223 -0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5891 -5.6385 -0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0423 -6.8550 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1312 -5.8615 -1.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0341 -3.2460 -0.8487 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0344 -2.4720 -1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 -1.2789 -1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3680 -2.9491 -1.8837 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5956 -2.4158 -3.3122 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.9285 -2.8781 -3.8409 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5473 -2.8014 -4.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4527 -2.5576 -1.0191 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3202 -3.6677 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8193 -1.2941 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0195 -0.8830 -0.7901 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9896 -0.2625 0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8463 0.0022 1.3991 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.0166 -1.3070 2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1513 0.6475 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8533 0.9220 -0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7808 1.7433 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3420 1.7250 -2.1674 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9929 2.6802 -0.1245 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5084 2.8314 1.2785 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8933 3.3726 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6985 3.7140 2.0292 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9595 3.9815 -0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8532 4.1335 -1.9719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1704 5.0726 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7686 6.2087 -0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7249 5.0890 -0.1279 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3103 6.5379 0.1906 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5847 7.3670 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1618 7.0779 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9130 4.6727 -1.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6289 4.1397 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 3.1014 -1.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 4.7176 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6829 3.9406 -0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9599 4.3678 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4675 3.7752 -1.9102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 5.4113 -0.2366 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9842 6.5495 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 7.5606 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1200 7.4505 2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9191 8.3555 3.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4745 9.4013 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2346 9.5409 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 8.6187 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7380 4.8658 0.7145 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 3.9342 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1074 5.1115 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5263 5.3457 2.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1207 5.1390 -0.2755 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3440 6.5494 -0.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3998 6.5083 -1.9299 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8691 7.4773 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8731 4.2231 -1.3517 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4829 3.0130 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0675 2.9320 -2.8477 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5665 1.7569 -0.8849 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3365 2.0320 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5990 2.4839 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1485 0.7215 -1.7289 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1681 -0.1802 -1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2388 -0.0767 -2.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1975 -1.2995 -0.4735 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6131 -1.5245 0.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
10.1977 -0.2759 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6752 -2.5877 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7748 -2.5048 -1.1897 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7734 -3.0847 -2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5274 -3.1321 -1.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8829 -3.2553 -2.2484 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7756 -3.7013 0.0123 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4847 -3.7238 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 -4.4114 2.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5726 -5.1142 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7227 -5.9780 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 -5.6522 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 -6.2584 -2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9268 -8.8972 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8050 -8.1907 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 -9.7675 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 -8.1041 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1512 -8.8318 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6847 -6.5971 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 -7.7545 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4264 -6.0047 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 -6.9901 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 -4.7016 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 -5.8481 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 -5.7684 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7123 -4.4248 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2601 -3.3010 -0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4178 -5.8876 1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -5.1172 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8033 -3.9847 3.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0165 -5.8194 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3692 -4.8420 3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6570 -4.7285 4.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3632 -6.2873 3.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3892 -4.6672 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5131 -5.5547 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4178 -6.5456 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8380 -7.4275 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2077 -7.5744 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1959 -4.9186 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5539 -6.6286 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1714 -6.2593 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 -2.9876 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3827 -4.0545 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6309 -1.3078 -3.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9699 -2.6092 -4.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7507 -2.2681 -3.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1099 -3.9627 -3.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8076 -2.1418 -4.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2993 -4.5012 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9174 -4.0749 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3672 -3.3426 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 -0.6677 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2817 0.6453 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0347 -1.7761 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3001 -1.0242 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8145 -1.9360 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2458 1.2175 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4169 1.3716 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9751 -0.1223 1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7903 1.1743 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9600 2.2769 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3486 1.8542 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8599 4.4757 1.3622 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5283 3.0151 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3911 3.0389 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9565 3.7350 2.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7704 3.5359 -1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3498 3.9352 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2046 5.2016 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4396 4.4885 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2823 6.5539 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6646 7.8560 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 6.7358 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3216 8.1425 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8486 7.8989 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 7.5584 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7367 6.2869 1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3957 4.8018 -2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3765 5.7872 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 4.6522 0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5366 2.9076 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4197 5.8828 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 7.0905 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2320 6.2684 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 6.6208 2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0938 8.2273 4.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 10.0849 2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6936 10.3811 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 8.7369 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7630 3.9052 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0710 2.9182 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1592 4.3573 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1278 4.9268 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 7.0088 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0030 6.1464 -2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3103 6.0101 -1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6767 7.5879 -2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8330 8.5053 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9361 7.2412 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2750 7.4385 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0934 4.5404 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5484 1.4073 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8307 2.7888 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4000 1.1347 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4685 3.1554 -0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6726 0.7101 -2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5356 -1.1101 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3241 -1.8167 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1498 -0.6051 1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4811 0.4958 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5271 0.0986 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9450 -2.3194 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6774 -2.4576 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5527 -3.6090 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3440 -3.9083 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2192 -3.5810 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4849 -2.3492 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7769 -3.2179 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3987 -4.3454 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6096 -2.7293 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1325 -4.6604 3.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6747 -5.4469 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7022 -6.8598 -0.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8477 -6.3498 0.8445 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
3 5 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
19 23 1 0
23 24 1 0
24 25 2 0
24 26 1 0
26 27 1 0
27 28 1 0
27 29 1 0
26 30 1 0
30 31 1 0
30 32 1 0
32 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
35 37 1 0
34 38 1 0
38 39 1 0
39 40 2 0
39 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
41 45 1 0
45 46 1 0
45 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
49 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 1 0
57 58 1 0
58 59 2 0
58 60 1 0
60 61 1 0
61 62 1 0
62 63 2 0
63 64 1 0
64 65 2 0
65 66 1 0
66 67 2 0
60 68 1 0
68 69 1 0
68 70 1 0
70 71 2 0
70 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
72 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
79 82 1 0
82 83 1 0
83 84 2 0
83 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
85 89 1 0
89 90 1 0
89 91 1 0
91 92 2 0
91 93 1 0
93 94 1 0
94 95 1 0
93 96 1 0
96 97 1 0
96 98 1 0
98 99 2 0
98 5 1 0
67 62 1 0
1100 1 0
1101 1 0
1102 1 0
2103 1 0
2104 1 0
3105 1 1
4106 1 0
4107 1 0
4108 1 0
5109 1 1
6110 1 0
9111 1 0
9112 1 0
10113 1 0
13114 1 6
14115 1 0
14116 1 0
14117 1 0
16118 1 0
16119 1 0
16120 1 0
19121 1 1
20122 1 6
21123 1 0
21124 1 0
21125 1 0
22126 1 0
22127 1 0
22128 1 0
23129 1 0
26130 1 6
27131 1 1
28132 1 0
28133 1 0
28134 1 0
29135 1 0
31136 1 0
31137 1 0
31138 1 0
34139 1 1
35140 1 1
36141 1 0
36142 1 0
36143 1 0
37144 1 0
37145 1 0
37146 1 0
38147 1 0
41148 1 1
42149 1 1
43150 1 0
43151 1 0
43152 1 0
44153 1 0
46154 1 0
46155 1 0
46156 1 0
49157 1 1
50158 1 1
51159 1 0
51160 1 0
51161 1 0
52162 1 0
52163 1 0
52164 1 0
53165 1 0
56166 1 0
56167 1 0
57168 1 0
60169 1 6
61170 1 0
61171 1 0
63172 1 0
64173 1 0
65174 1 0
66175 1 0
67176 1 0
69177 1 0
69178 1 0
69179 1 0
72180 1 1
73181 1 6
74182 1 0
74183 1 0
74184 1 0
75185 1 0
75186 1 0
75187 1 0
76188 1 0
79189 1 1
80190 1 0
80191 1 0
81192 1 0
82193 1 0
85194 1 1
86195 1 6
87196 1 0
87197 1 0
87198 1 0
88199 1 0
88200 1 0
88201 1 0
90202 1 0
90203 1 0
90204 1 0
93205 1 1
94206 1 0
94207 1 0
95208 1 0
97209 1 0
97210 1 0
97211 1 0
M END
3D SDF for NP0009996 (Verrucamide B)
Mrv1652307012120353D
211212 0 0 0 0 999 V2000
3.9030 -8.7152 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
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NP0009996
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NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38-,39-,40+,41+,43+,44-,45+,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1
> <INCHI_KEY>
JZQBDJISEJPACT-VNNKLTEMSA-N
> <FORMULA>
C67H112N14O18
> <MOLECULAR_WEIGHT>
1401.713
> <EXACT_MASS>
1400.827902822
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
211
> <JCHEM_AVERAGE_POLARIZABILITY>
149.0002966987936
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
> <ALOGPS_LOGP>
2.20
> <JCHEM_LOGP>
-3.2353615100000006
> <ALOGPS_LOGS>
-4.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.767947941389219
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.397409077222536
> <JCHEM_POLAR_SURFACE_AREA>
435.5799999999999
> <JCHEM_REFRACTIVITY>
360.762
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.68e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-15,21,27,36,42-pentaisopropyl-1,4,12,13,19,25,34-heptamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009996 (Verrucamide B)
RDKit 3D
211212 0 0 0 0 0 0 0 0999 V2000
3.9030 -8.7152 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 -8.1126 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -6.7854 0.5925 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6067 -6.8990 1.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0305 -5.6190 -0.2756 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0097 -5.4186 -1.2984 N 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7515 -4.9220 3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1200 7.4505 2.3479 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4745 9.4013 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4304 8.6187 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1415 3.9342 1.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.1485 0.7215 -1.7289 N 0 0 0 0 0 0 0 0 0 0 0 0
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6.4847 -3.7238 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 -4.4114 2.2317 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.7227 -5.9780 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 -5.6522 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 -6.2584 -2.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9268 -8.8972 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2180 -7.7545 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4264 -6.0047 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6708 -6.9901 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0140 -4.7016 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009996 (Verrucamide B)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 3.903 -8.715 -0.537 0.00 0.00 C+0 HETATM 2 C UNK 0 2.608 -8.113 -0.076 0.00 0.00 C+0 HETATM 3 C UNK 0 2.718 -6.785 0.593 0.00 0.00 C+0 HETATM 4 C UNK 0 3.607 -6.899 1.806 0.00 0.00 C+0 HETATM 5 C UNK 0 3.030 -5.619 -0.276 0.00 0.00 C+0 HETATM 6 N UNK 0 2.010 -5.419 -1.298 0.00 0.00 N+0 HETATM 7 C UNK 0 0.809 -4.728 -1.141 0.00 0.00 C+0 HETATM 8 O UNK 0 0.340 -4.023 -2.100 0.00 0.00 O+0 HETATM 9 C UNK 0 0.025 -4.769 0.115 0.00 0.00 C+0 HETATM 10 N UNK 0 -1.139 -3.873 0.031 0.00 0.00 N+0 HETATM 11 C UNK 0 -2.080 -3.763 1.063 0.00 0.00 C+0 HETATM 12 O UNK 0 -2.527 -2.612 1.358 0.00 0.00 O+0 HETATM 13 C UNK 0 -2.618 -4.886 1.864 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.752 -4.922 3.135 0.00 0.00 C+0 HETATM 15 N UNK 0 -4.018 -4.716 2.207 0.00 0.00 N+0 HETATM 16 C UNK 0 -4.387 -5.185 3.557 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.014 -4.160 1.399 0.00 0.00 C+0 HETATM 18 O UNK 0 -5.803 -3.315 1.950 0.00 0.00 O+0 HETATM 19 C UNK 0 -5.285 -4.422 -0.034 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.589 -5.638 -0.570 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.042 -6.855 0.209 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.131 -5.862 -1.991 0.00 0.00 C+0 HETATM 23 N UNK 0 -5.034 -3.246 -0.849 0.00 0.00 N+0 HETATM 24 C UNK 0 -6.034 -2.472 -1.493 0.00 0.00 C+0 HETATM 25 O UNK 0 -5.750 -1.279 -1.751 0.00 0.00 O+0 HETATM 26 C UNK 0 -7.368 -2.949 -1.884 0.00 0.00 C+0 HETATM 27 C UNK 0 -7.596 -2.416 -3.312 0.00 0.00 C+0 HETATM 28 C UNK 0 -8.928 -2.878 -3.841 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.547 -2.801 -4.137 0.00 0.00 O+0 HETATM 30 N UNK 0 -8.453 -2.558 -1.019 0.00 0.00 N+0 HETATM 31 C UNK 0 -9.320 -3.668 -0.537 0.00 0.00 C+0 HETATM 32 C UNK 0 -8.819 -1.294 -0.580 0.00 0.00 C+0 HETATM 33 O UNK 0 -10.020 -0.883 -0.790 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.990 -0.263 0.148 0.00 0.00 C+0 HETATM 35 C UNK 0 -8.846 0.002 1.399 0.00 0.00 C+0 HETATM 36 C UNK 0 -9.017 -1.307 2.171 0.00 0.00 C+0 HETATM 37 C UNK 0 -10.151 0.648 1.115 0.00 0.00 C+0 HETATM 38 N UNK 0 -7.853 0.922 -0.668 0.00 0.00 N+0 HETATM 39 C UNK 0 -6.781 1.743 -0.948 0.00 0.00 C+0 HETATM 40 O UNK 0 -6.342 1.725 -2.167 0.00 0.00 O+0 HETATM 41 C UNK 0 -5.993 2.680 -0.125 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.508 2.831 1.278 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.893 3.373 1.320 0.00 0.00 C+0 HETATM 44 O UNK 0 -5.699 3.714 2.029 0.00 0.00 O+0 HETATM 45 N UNK 0 -5.960 3.982 -0.810 0.00 0.00 N+0 HETATM 46 C UNK 0 -6.853 4.133 -1.972 0.00 0.00 C+0 HETATM 47 C UNK 0 -5.170 5.073 -0.453 0.00 0.00 C+0 HETATM 48 O UNK 0 -5.769 6.209 -0.398 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.725 5.089 -0.128 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.310 6.538 0.191 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.585 7.367 -1.034 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.162 7.078 1.326 0.00 0.00 C+0 HETATM 53 N UNK 0 -2.913 4.673 -1.252 0.00 0.00 N+0 HETATM 54 C UNK 0 -1.629 4.140 -1.231 0.00 0.00 C+0 HETATM 55 O UNK 0 -1.340 3.101 -1.929 0.00 0.00 O+0 HETATM 56 C UNK 0 -0.538 4.718 -0.425 0.00 0.00 C+0 HETATM 57 N UNK 0 0.683 3.941 -0.524 0.00 0.00 N+0 HETATM 58 C UNK 0 1.960 4.368 -0.886 0.00 0.00 C+0 HETATM 59 O UNK 0 2.467 3.775 -1.910 0.00 0.00 O+0 HETATM 60 C UNK 0 2.793 5.411 -0.237 0.00 0.00 C+0 HETATM 61 C UNK 0 1.984 6.550 0.327 0.00 0.00 C+0 HETATM 62 C UNK 0 2.857 7.561 0.982 0.00 0.00 C+0 HETATM 63 C UNK 0 3.120 7.450 2.348 0.00 0.00 C+0 HETATM 64 C UNK 0 3.919 8.355 3.018 0.00 0.00 C+0 HETATM 65 C UNK 0 4.474 9.401 2.318 0.00 0.00 C+0 HETATM 66 C UNK 0 4.235 9.541 0.963 0.00 0.00 C+0 HETATM 67 C UNK 0 3.430 8.619 0.320 0.00 0.00 C+0 HETATM 68 N UNK 0 3.738 4.866 0.715 0.00 0.00 N+0 HETATM 69 C UNK 0 3.142 3.934 1.702 0.00 0.00 C+0 HETATM 70 C UNK 0 5.107 5.112 0.803 0.00 0.00 C+0 HETATM 71 O UNK 0 5.526 5.346 2.010 0.00 0.00 O+0 HETATM 72 C UNK 0 6.121 5.139 -0.276 0.00 0.00 C+0 HETATM 73 C UNK 0 6.344 6.549 -0.831 0.00 0.00 C+0 HETATM 74 C UNK 0 7.400 6.508 -1.930 0.00 0.00 C+0 HETATM 75 C UNK 0 6.869 7.477 0.244 0.00 0.00 C+0 HETATM 76 N UNK 0 5.873 4.223 -1.352 0.00 0.00 N+0 HETATM 77 C UNK 0 6.483 3.013 -1.686 0.00 0.00 C+0 HETATM 78 O UNK 0 7.067 2.932 -2.848 0.00 0.00 O+0 HETATM 79 C UNK 0 6.566 1.757 -0.885 0.00 0.00 C+0 HETATM 80 C UNK 0 7.337 2.032 0.364 0.00 0.00 C+0 HETATM 81 O UNK 0 8.599 2.484 0.009 0.00 0.00 O+0 HETATM 82 N UNK 0 7.149 0.722 -1.729 0.00 0.00 N+0 HETATM 83 C UNK 0 8.168 -0.180 -1.476 0.00 0.00 C+0 HETATM 84 O UNK 0 9.239 -0.077 -2.173 0.00 0.00 O+0 HETATM 85 C UNK 0 8.197 -1.300 -0.474 0.00 0.00 C+0 HETATM 86 C UNK 0 9.613 -1.525 0.001 0.00 0.00 C+0 HETATM 87 C UNK 0 10.198 -0.276 0.636 0.00 0.00 C+0 HETATM 88 C UNK 0 9.675 -2.588 1.072 0.00 0.00 C+0 HETATM 89 N UNK 0 7.775 -2.505 -1.190 0.00 0.00 N+0 HETATM 90 C UNK 0 8.773 -3.085 -2.106 0.00 0.00 C+0 HETATM 91 C UNK 0 6.527 -3.132 -1.124 0.00 0.00 C+0 HETATM 92 O UNK 0 5.883 -3.255 -2.248 0.00 0.00 O+0 HETATM 93 C UNK 0 5.776 -3.701 0.012 0.00 0.00 C+0 HETATM 94 C UNK 0 6.485 -3.724 1.321 0.00 0.00 C+0 HETATM 95 O UNK 0 5.632 -4.411 2.232 0.00 0.00 O+0 HETATM 96 N UNK 0 5.573 -5.114 -0.362 0.00 0.00 N+0 HETATM 97 C UNK 0 6.723 -5.978 -0.195 0.00 0.00 C+0 HETATM 98 C UNK 0 4.380 -5.652 -0.879 0.00 0.00 C+0 HETATM 99 O UNK 0 4.421 -6.258 -2.021 0.00 0.00 O+0 HETATM 100 H UNK 0 3.927 -8.897 -1.648 0.00 0.00 H+0 HETATM 101 H UNK 0 4.805 -8.191 -0.165 0.00 0.00 H+0 HETATM 102 H UNK 0 4.029 -9.768 -0.122 0.00 0.00 H+0 HETATM 103 H UNK 0 1.839 -8.104 -0.907 0.00 0.00 H+0 HETATM 104 H UNK 0 2.151 -8.832 0.665 0.00 0.00 H+0 HETATM 105 H UNK 0 1.685 -6.597 1.034 0.00 0.00 H+0 HETATM 106 H UNK 0 3.218 -7.755 2.409 0.00 0.00 H+0 HETATM 107 H UNK 0 3.426 -6.005 2.463 0.00 0.00 H+0 HETATM 108 H UNK 0 4.671 -6.990 1.576 0.00 0.00 H+0 HETATM 109 H UNK 0 3.014 -4.702 0.375 0.00 0.00 H+0 HETATM 110 H UNK 0 2.224 -5.848 -2.240 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.426 -5.768 0.315 0.00 0.00 H+0 HETATM 112 H UNK 0 0.712 -4.425 0.923 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.260 -3.301 -0.837 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.418 -5.888 1.394 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.714 -5.117 2.753 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.803 -3.985 3.694 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.017 -5.819 3.737 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.369 -4.842 3.873 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.657 -4.729 4.289 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.363 -6.287 3.596 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.389 -4.667 -0.078 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.513 -5.555 -0.702 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.418 -6.546 1.206 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.838 -7.428 -0.288 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.208 -7.574 0.402 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.196 -4.919 -2.545 0.00 0.00 H+0 HETATM 127 H UNK 0 -4.554 -6.629 -2.533 0.00 0.00 H+0 HETATM 128 H UNK 0 -6.171 -6.259 -1.853 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.005 -2.988 -0.940 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.383 -4.054 -2.019 0.00 0.00 H+0 HETATM 131 H UNK 0 -7.631 -1.308 -3.274 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.970 -2.609 -4.914 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.751 -2.268 -3.364 0.00 0.00 H+0 HETATM 134 H UNK 0 -9.110 -3.963 -3.682 0.00 0.00 H+0 HETATM 135 H UNK 0 -5.808 -2.142 -4.180 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.299 -4.501 -1.263 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.917 -4.075 0.413 0.00 0.00 H+0 HETATM 138 H UNK 0 -10.367 -3.343 -0.432 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.056 -0.668 0.548 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.282 0.645 2.097 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.035 -1.776 2.224 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.300 -1.024 3.206 0.00 0.00 H+0 HETATM 143 H UNK 0 -9.815 -1.936 1.773 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.246 1.218 0.197 0.00 0.00 H+0 HETATM 145 H UNK 0 -10.417 1.372 1.941 0.00 0.00 H+0 HETATM 146 H UNK 0 -10.975 -0.122 1.184 0.00 0.00 H+0 HETATM 147 H UNK 0 -8.790 1.174 -1.152 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.960 2.277 -0.073 0.00 0.00 H+0 HETATM 149 H UNK 0 -6.349 1.854 1.772 0.00 0.00 H+0 HETATM 150 H UNK 0 -7.860 4.476 1.362 0.00 0.00 H+0 HETATM 151 H UNK 0 -8.528 3.015 0.473 0.00 0.00 H+0 HETATM 152 H UNK 0 -8.391 3.039 2.265 0.00 0.00 H+0 HETATM 153 H UNK 0 -5.957 3.735 2.964 0.00 0.00 H+0 HETATM 154 H UNK 0 -7.770 3.536 -1.807 0.00 0.00 H+0 HETATM 155 H UNK 0 -6.350 3.935 -2.919 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.205 5.202 -2.030 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.440 4.489 0.734 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.282 6.554 0.539 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.665 7.856 -1.424 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.029 6.736 -1.849 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.322 8.143 -0.799 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.849 7.899 0.964 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.527 7.558 2.097 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.737 6.287 1.846 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.396 4.802 -2.200 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.377 5.787 -0.633 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.860 4.652 0.653 0.00 0.00 H+0 HETATM 168 H UNK 0 0.537 2.908 -0.284 0.00 0.00 H+0 HETATM 169 H UNK 0 3.420 5.883 -1.034 0.00 0.00 H+0 HETATM 170 H UNK 0 1.573 7.090 -0.573 0.00 0.00 H+0 HETATM 171 H UNK 0 1.232 6.268 1.065 0.00 0.00 H+0 HETATM 172 H UNK 0 2.681 6.621 2.914 0.00 0.00 H+0 HETATM 173 H UNK 0 4.094 8.227 4.081 0.00 0.00 H+0 HETATM 174 H UNK 0 5.094 10.085 2.890 0.00 0.00 H+0 HETATM 175 H UNK 0 4.694 10.381 0.462 0.00 0.00 H+0 HETATM 176 H UNK 0 3.255 8.737 -0.723 0.00 0.00 H+0 HETATM 177 H UNK 0 3.763 3.905 2.624 0.00 0.00 H+0 HETATM 178 H UNK 0 3.071 2.918 1.317 0.00 0.00 H+0 HETATM 179 H UNK 0 2.159 4.357 2.032 0.00 0.00 H+0 HETATM 180 H UNK 0 7.128 4.927 0.216 0.00 0.00 H+0 HETATM 181 H UNK 0 5.442 7.009 -1.242 0.00 0.00 H+0 HETATM 182 H UNK 0 7.003 6.146 -2.892 0.00 0.00 H+0 HETATM 183 H UNK 0 8.310 6.010 -1.600 0.00 0.00 H+0 HETATM 184 H UNK 0 7.677 7.588 -2.119 0.00 0.00 H+0 HETATM 185 H UNK 0 6.833 8.505 -0.194 0.00 0.00 H+0 HETATM 186 H UNK 0 7.936 7.241 0.408 0.00 0.00 H+0 HETATM 187 H UNK 0 6.275 7.439 1.170 0.00 0.00 H+0 HETATM 188 H UNK 0 5.093 4.540 -2.020 0.00 0.00 H+0 HETATM 189 H UNK 0 5.548 1.407 -0.548 0.00 0.00 H+0 HETATM 190 H UNK 0 6.831 2.789 0.953 0.00 0.00 H+0 HETATM 191 H UNK 0 7.400 1.135 1.032 0.00 0.00 H+0 HETATM 192 H UNK 0 8.469 3.155 -0.730 0.00 0.00 H+0 HETATM 193 H UNK 0 6.673 0.710 -2.700 0.00 0.00 H+0 HETATM 194 H UNK 0 7.536 -1.110 0.362 0.00 0.00 H+0 HETATM 195 H UNK 0 10.324 -1.817 -0.786 0.00 0.00 H+0 HETATM 196 H UNK 0 11.150 -0.605 1.138 0.00 0.00 H+0 HETATM 197 H UNK 0 10.481 0.496 -0.073 0.00 0.00 H+0 HETATM 198 H UNK 0 9.527 0.099 1.423 0.00 0.00 H+0 HETATM 199 H UNK 0 8.945 -2.319 1.876 0.00 0.00 H+0 HETATM 200 H UNK 0 10.677 -2.458 1.589 0.00 0.00 H+0 HETATM 201 H UNK 0 9.553 -3.609 0.701 0.00 0.00 H+0 HETATM 202 H UNK 0 9.344 -3.908 -1.643 0.00 0.00 H+0 HETATM 203 H UNK 0 8.219 -3.581 -2.962 0.00 0.00 H+0 HETATM 204 H UNK 0 9.485 -2.349 -2.492 0.00 0.00 H+0 HETATM 205 H UNK 0 4.777 -3.218 0.113 0.00 0.00 H+0 HETATM 206 H UNK 0 7.399 -4.345 1.308 0.00 0.00 H+0 HETATM 207 H UNK 0 6.610 -2.729 1.796 0.00 0.00 H+0 HETATM 208 H UNK 0 6.133 -4.660 3.049 0.00 0.00 H+0 HETATM 209 H UNK 0 7.675 -5.447 -0.421 0.00 0.00 H+0 HETATM 210 H UNK 0 6.702 -6.860 -0.874 0.00 0.00 H+0 HETATM 211 H UNK 0 6.848 -6.350 0.845 0.00 0.00 H+0 CONECT 1 2 100 101 102 CONECT 2 1 3 103 104 CONECT 3 2 4 5 105 CONECT 4 3 106 107 108 CONECT 5 3 6 98 109 CONECT 6 5 7 110 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 111 112 CONECT 10 9 11 113 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 114 CONECT 14 13 115 116 117 CONECT 15 13 16 17 CONECT 16 15 118 119 120 CONECT 17 15 18 19 CONECT 18 17 CONECT 19 17 20 23 121 CONECT 20 19 21 22 122 CONECT 21 20 123 124 125 CONECT 22 20 126 127 128 CONECT 23 19 24 129 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 30 130 CONECT 27 26 28 29 131 CONECT 28 27 132 133 134 CONECT 29 27 135 CONECT 30 26 31 32 CONECT 31 30 136 137 138 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 38 139 CONECT 35 34 36 37 140 CONECT 36 35 141 142 143 CONECT 37 35 144 145 146 CONECT 38 34 39 147 CONECT 39 38 40 41 CONECT 40 39 CONECT 41 39 42 45 148 CONECT 42 41 43 44 149 CONECT 43 42 150 151 152 CONECT 44 42 153 CONECT 45 41 46 47 CONECT 46 45 154 155 156 CONECT 47 45 48 49 CONECT 48 47 CONECT 49 47 50 53 157 CONECT 50 49 51 52 158 CONECT 51 50 159 160 161 CONECT 52 50 162 163 164 CONECT 53 49 54 165 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 166 167 CONECT 57 56 58 168 CONECT 58 57 59 60 CONECT 59 58 CONECT 60 58 61 68 169 CONECT 61 60 62 170 171 CONECT 62 61 63 67 CONECT 63 62 64 172 CONECT 64 63 65 173 CONECT 65 64 66 174 CONECT 66 65 67 175 CONECT 67 66 62 176 CONECT 68 60 69 70 CONECT 69 68 177 178 179 CONECT 70 68 71 72 CONECT 71 70 CONECT 72 70 73 76 180 CONECT 73 72 74 75 181 CONECT 74 73 182 183 184 CONECT 75 73 185 186 187 CONECT 76 72 77 188 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 82 189 CONECT 80 79 81 190 191 CONECT 81 80 192 CONECT 82 79 83 193 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 86 89 194 CONECT 86 85 87 88 195 CONECT 87 86 196 197 198 CONECT 88 86 199 200 201 CONECT 89 85 90 91 CONECT 90 89 202 203 204 CONECT 91 89 92 93 CONECT 92 91 CONECT 93 91 94 96 205 CONECT 94 93 95 206 207 CONECT 95 94 208 CONECT 96 93 97 98 CONECT 97 96 209 210 211 CONECT 98 96 99 5 CONECT 99 98 CONECT 100 1 CONECT 101 1 CONECT 102 1 CONECT 103 2 CONECT 104 2 CONECT 105 3 CONECT 106 4 CONECT 107 4 CONECT 108 4 CONECT 109 5 CONECT 110 6 CONECT 111 9 CONECT 112 9 CONECT 113 10 CONECT 114 13 CONECT 115 14 CONECT 116 14 CONECT 117 14 CONECT 118 16 CONECT 119 16 CONECT 120 16 CONECT 121 19 CONECT 122 20 CONECT 123 21 CONECT 124 21 CONECT 125 21 CONECT 126 22 CONECT 127 22 CONECT 128 22 CONECT 129 23 CONECT 130 26 CONECT 131 27 CONECT 132 28 CONECT 133 28 CONECT 134 28 CONECT 135 29 CONECT 136 31 CONECT 137 31 CONECT 138 31 CONECT 139 34 CONECT 140 35 CONECT 141 36 CONECT 142 36 CONECT 143 36 CONECT 144 37 CONECT 145 37 CONECT 146 37 CONECT 147 38 CONECT 148 41 CONECT 149 42 CONECT 150 43 CONECT 151 43 CONECT 152 43 CONECT 153 44 CONECT 154 46 CONECT 155 46 CONECT 156 46 CONECT 157 49 CONECT 158 50 CONECT 159 51 CONECT 160 51 CONECT 161 51 CONECT 162 52 CONECT 163 52 CONECT 164 52 CONECT 165 53 CONECT 166 56 CONECT 167 56 CONECT 168 57 CONECT 169 60 CONECT 170 61 CONECT 171 61 CONECT 172 63 CONECT 173 64 CONECT 174 65 CONECT 175 66 CONECT 176 67 CONECT 177 69 CONECT 178 69 CONECT 179 69 CONECT 180 72 CONECT 181 73 CONECT 182 74 CONECT 183 74 CONECT 184 74 CONECT 185 75 CONECT 186 75 CONECT 187 75 CONECT 188 76 CONECT 189 79 CONECT 190 80 CONECT 191 80 CONECT 192 81 CONECT 193 82 CONECT 194 85 CONECT 195 86 CONECT 196 87 CONECT 197 87 CONECT 198 87 CONECT 199 88 CONECT 200 88 CONECT 201 88 CONECT 202 90 CONECT 203 90 CONECT 204 90 CONECT 205 93 CONECT 206 94 CONECT 207 94 CONECT 208 95 CONECT 209 97 CONECT 210 97 CONECT 211 97 MASTER 0 0 0 0 0 0 0 0 211 0 424 0 END SMILES for NP0009996 (Verrucamide B)[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@]([H])(N(C(=O)[C@@]([H])(N([H])C1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009996 (Verrucamide B)InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38-,39-,40+,41+,43+,44-,45+,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1 3D Structure for NP0009996 (Verrucamide B) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H112N14O18 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1401.7130 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1400.82790 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-1,4,12,13,19,25,34-heptamethyl-15,21,27,36,42-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,12R,15S,18S,21S,24S,27S,33R,36S,39S,42S)-33-benzyl-6-[(2R)-butan-2-yl]-18,24-bis[(1S)-1-hydroxyethyl]-3,39-bis(hydroxymethyl)-15,21,27,36,42-pentaisopropyl-1,4,12,13,19,25,34-heptamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37,40-tetradecaazacyclodotetracontane-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecone | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)[C@@H]1NC(=O)CNC(=O)[C@@H](C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)O)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)O)N(C)C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C1=O)C(C)C)C(C)C)C(C)C)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H112N14O18/c1-22-38(12)52-67(99)78(18)45(32-83)62(94)79(19)53(37(10)11)59(91)70-43(31-82)57(89)73-50(35(6)7)64(96)77(17)44(28-42-26-24-23-25-27-42)58(90)69-30-46(86)71-48(33(2)3)65(97)80(20)54(40(14)84)61(93)75-51(36(8)9)66(98)81(21)55(41(15)85)60(92)74-49(34(4)5)63(95)76(16)39(13)56(88)68-29-47(87)72-52/h23-27,33-41,43-45,48-55,82-85H,22,28-32H2,1-21H3,(H,68,88)(H,69,90)(H,70,91)(H,71,86)(H,72,87)(H,73,89)(H,74,92)(H,75,93)/t38?,39-,40?,41?,43+,44-,45+,48+,49+,50+,51+,52+,53+,54+,55+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JZQBDJISEJPACT-VNNKLTEMSA-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 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Carboxylic acids and derivatives | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Amino acids, peptides, and analogues | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligopeptides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016910 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445316 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587799 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
