Showing NP-Card for Gacamide A (NP0019129)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:43:26 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019129 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gacamide A | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Gacamide A is found in Pseudomonas fluorescens and Pseudomonas fluorescens Pf0-1. Gacamide A was first documented in 2019 (PMID: 30666877). Based on a literature review very few articles have been published on (3R)-3-{[(1R)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-methylbutyl]-C-hydroxycarbonimidoyl}-2-methylbutyl]-C-hydroxycarbonimidoyl}-3-(C-hydroxycarbonimidoyl)propyl]-C-hydroxycarbonimidoyl}-3-{[(2R)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}propanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019129 (Gacamide A)
Mrv1652307042107433D
213213 0 0 0 0 999 V2000
2.0226 -7.2400 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
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47154 1 0 0 0 0
50155 1 0 0 0 0
51156 1 6 0 0 0
52157 1 0 0 0 0
52158 1 0 0 0 0
53159 1 0 0 0 0
53160 1 0 0 0 0
55161 1 0 0 0 0
55162 1 0 0 0 0
59163 1 0 0 0 0
60164 1 6 0 0 0
61165 1 0 0 0 0
61166 1 0 0 0 0
65167 1 1 0 0 0
66168 1 1 0 0 0
67169 1 0 0 0 0
67170 1 0 0 0 0
67171 1 0 0 0 0
68172 1 0 0 0 0
68173 1 0 0 0 0
69174 1 0 0 0 0
69175 1 0 0 0 0
69176 1 0 0 0 0
70177 1 0 0 0 0
73178 1 6 0 0 0
74179 1 0 0 0 0
74180 1 0 0 0 0
75181 1 0 0 0 0
76182 1 0 0 0 0
79183 1 6 0 0 0
80184 1 0 0 0 0
80185 1 0 0 0 0
81186 1 6 0 0 0
82187 1 0 0 0 0
82188 1 0 0 0 0
82189 1 0 0 0 0
83190 1 0 0 0 0
83191 1 0 0 0 0
83192 1 0 0 0 0
84193 1 0 0 0 0
87194 1 1 0 0 0
88195 1 0 0 0 0
88196 1 0 0 0 0
89197 1 1 0 0 0
90198 1 0 0 0 0
90199 1 0 0 0 0
90200 1 0 0 0 0
91201 1 0 0 0 0
91202 1 0 0 0 0
91203 1 0 0 0 0
92204 1 0 0 0 0
95205 1 1 0 0 0
96206 1 0 0 0 0
96207 1 0 0 0 0
96208 1 0 0 0 0
97209 1 0 0 0 0
97210 1 0 0 0 0
98211 1 0 0 0 0
98212 1 0 0 0 0
98213 1 0 0 0 0
M END
3D MOL for NP0019129 (Gacamide A)
RDKit 3D
213213 0 0 0 0 0 0 0 0999 V2000
2.0226 -7.2400 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 -8.4508 -2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -8.7482 -3.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 -7.6587 -4.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 -7.2919 -5.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -6.2865 -6.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9907 -4.9878 -5.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -4.1504 -4.9143 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9888 -3.9153 -5.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.7711 -4.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 -2.8518 -4.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 -3.6698 -3.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 -1.9626 -5.3718 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7524 -1.8123 -5.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5490 -2.8537 -6.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3686 -4.2581 -5.6645 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2622 -5.0950 -6.6233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 -4.5820 -4.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1659 -0.5198 -5.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 0.2209 -6.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4943 -0.0811 -5.8320 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9233 1.1626 -6.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7660 1.1879 -7.9298 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 2.4793 -8.4497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 2.8094 -9.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0536 3.3694 -7.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 2.2982 -5.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4134 2.3413 -4.4908 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 3.3107 -6.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 4.4282 -5.6263 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9734 5.6428 -6.4782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4380 6.8839 -5.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4065 7.9615 -6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9882 9.2836 -6.6809 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7864 7.6267 -8.0914 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 3.9715 -5.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2196 2.9775 -5.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1648 4.6377 -4.0057 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1011 4.2698 -3.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8902 3.8461 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 4.5150 -1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 2.7308 -1.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 2.3124 0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5848 1.6237 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 2.3769 0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9266 1.3866 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 2.8964 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2587 1.2514 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2023 0.3489 -0.7286 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 1.2745 1.2225 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 0.2134 1.2953 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9751 0.6485 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6067 1.8059 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 2.1382 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 3.1362 1.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2746 1.6454 -0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9373 -0.2364 2.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 0.6986 3.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9921 -1.6057 2.9755 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2986 -2.2686 4.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9102 -1.3604 5.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8777 -2.0011 6.5825 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2338 -1.9175 7.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -2.5527 8.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 -1.1595 8.9555 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8506 0.2778 9.0347 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5745 1.1612 7.9048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 0.4593 9.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6535 1.9326 9.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 -1.5968 9.1796 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9879 -0.9580 9.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5898 -1.3015 10.5351 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 0.0791 8.7064 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2819 1.0157 9.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 1.9530 9.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 -0.5416 8.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -0.6079 6.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 -0.4522 6.5336 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 -0.8394 5.5804 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8210 0.3983 5.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 1.5018 4.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5535 2.1647 5.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 2.5942 4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 -1.6856 5.9788 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9927 -2.9790 5.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8114 -3.6964 6.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7528 -3.8696 4.6089 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1692 -3.4278 3.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 -4.4717 2.1964 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3573 -5.0142 1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -3.9379 0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6707 -4.2779 4.6630 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8282 -3.6463 4.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7985 -4.4727 3.9677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0511 5.4466 -3.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5074 6.6837 -2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 5.6609 -4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 6.8580 -4.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -6.9445 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 -6.4088 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -7.5316 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -9.3259 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -8.3691 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4504 -8.8670 -3.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7976 -9.7160 -3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6516 -7.9870 -5.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9146 -6.7760 -4.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 -8.2455 -5.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4617 -7.0485 -4.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -6.0777 -6.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 -6.7339 -7.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8988 -5.0413 -5.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 -4.3880 -6.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -4.5961 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0717 -3.1530 -5.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 -2.3325 -5.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 -2.1954 -4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1305 -1.3293 -6.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 -1.8918 -4.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1485 -2.7486 -7.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5971 -2.4964 -6.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3705 -4.6678 -5.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8459 -5.0833 -7.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2713 -4.6318 -6.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4109 -6.1028 -6.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8005 -5.6555 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4449 -4.0059 -3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0491 -4.4091 -4.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 -0.6545 -5.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0359 1.2480 -6.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6983 1.0468 -8.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 0.3784 -8.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0154 3.2061 -7.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4226 3.3556 -7.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7053 4.5824 -4.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0108 5.8814 -6.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 5.4294 -7.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 6.8285 -5.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1548 7.2567 -5.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 10.0377 -7.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4431 9.5822 -5.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6442 5.4707 -3.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 3.4360 -3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1522 2.1818 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 3.1436 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 1.1791 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 0.7327 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 3.2081 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 0.8334 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 0.7045 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7536 1.9792 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3636 3.3789 -0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7255 3.7302 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 2.1178 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 2.0588 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3055 -0.6237 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6398 -0.2358 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8340 0.8657 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9355 1.4980 2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9431 2.6850 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1560 3.8529 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7922 3.1073 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7717 -2.2293 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4414 -2.1692 4.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 -0.8294 5.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6933 -0.5284 5.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 -1.5266 9.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3035 0.6586 9.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9756 2.0500 8.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 0.7517 7.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 1.6237 7.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4095 0.0261 10.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0134 -0.0802 8.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2201 2.0979 10.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1987 2.3131 8.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6808 2.4730 9.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1532 -2.6890 9.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2060 0.7316 8.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.4036 10.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3667 1.5437 10.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0073 1.5456 9.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5380 -1.0014 8.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0231 -1.2974 4.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0123 0.8142 5.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2339 0.0268 4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.2692 3.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2848 1.9745 6.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6352 1.9756 5.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4895 3.2962 5.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6499 2.1787 3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 3.0247 3.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5511 3.3577 4.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -1.0690 6.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4120 -4.7855 4.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5542 -2.5555 2.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2192 -3.0368 3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6474 -5.3618 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7061 -5.7408 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2499 -5.7390 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1446 -4.3394 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 -4.8434 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4556 -3.4322 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -3.3399 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7679 -5.2684 5.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9611 5.1725 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5955 7.0764 -3.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3459 7.4376 -2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3787 6.4298 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7608 5.7568 -5.6221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1901 4.7682 -5.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9772 7.7316 -5.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3552 6.6749 -5.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 6.9902 -3.8744 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
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
8 10 1 0
10 11 1 0
11 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
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 2 0
24 26 1 0
22 27 1 0
27 28 2 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 2 0
30 36 1 0
36 37 2 0
36 38 1 0
38 39 1 0
39 40 1 0
40 41 2 0
40 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 0
43 48 1 0
48 49 2 0
48 50 1 0
50 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
54 56 2 0
51 57 1 0
57 58 2 0
57 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
66 68 1 0
68 69 1 0
65 70 1 0
70 71 1 0
71 72 2 0
71 73 1 0
73 74 1 0
74 75 1 0
73 76 1 0
76 77 1 0
77 78 2 0
77 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
81 83 1 0
79 84 1 0
84 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
89 91 1 0
87 92 1 0
92 93 1 0
93 94 2 0
39 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
93 60 1 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 0
2103 1 0
3104 1 0
3105 1 0
4106 1 0
4107 1 0
5108 1 0
5109 1 0
6110 1 0
6111 1 0
7112 1 0
7113 1 0
8114 1 1
9115 1 0
10116 1 0
10117 1 0
13118 1 0
14119 1 1
15120 1 0
15121 1 0
16122 1 1
17123 1 0
17124 1 0
17125 1 0
18126 1 0
18127 1 0
18128 1 0
21129 1 0
22130 1 6
23131 1 0
23132 1 0
26133 1 0
29134 1 0
30135 1 1
31136 1 0
31137 1 0
32138 1 0
32139 1 0
34140 1 0
34141 1 0
38142 1 0
39143 1 6
42144 1 0
43145 1 1
44146 1 0
44147 1 0
45148 1 1
46149 1 0
46150 1 0
46151 1 0
47152 1 0
47153 1 0
47154 1 0
50155 1 0
51156 1 6
52157 1 0
52158 1 0
53159 1 0
53160 1 0
55161 1 0
55162 1 0
59163 1 0
60164 1 6
61165 1 0
61166 1 0
65167 1 1
66168 1 1
67169 1 0
67170 1 0
67171 1 0
68172 1 0
68173 1 0
69174 1 0
69175 1 0
69176 1 0
70177 1 0
73178 1 6
74179 1 0
74180 1 0
75181 1 0
76182 1 0
79183 1 6
80184 1 0
80185 1 0
81186 1 6
82187 1 0
82188 1 0
82189 1 0
83190 1 0
83191 1 0
83192 1 0
84193 1 0
87194 1 1
88195 1 0
88196 1 0
89197 1 1
90198 1 0
90199 1 0
90200 1 0
91201 1 0
91202 1 0
91203 1 0
92204 1 0
95205 1 1
96206 1 0
96207 1 0
96208 1 0
97209 1 0
97210 1 0
98211 1 0
98212 1 0
98213 1 0
M END
3D SDF for NP0019129 (Gacamide A)
Mrv1652307042107433D
213213 0 0 0 0 999 V2000
2.0226 -7.2400 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 -8.4508 -2.3811 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4751 -8.7482 -3.5209 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3692 -7.6587 -4.5539 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7061 -7.2919 -5.1597 C 0 0 2 0 0 0 0 0 0 0 0 0
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> <DATABASE_ID>
NP0019129
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)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@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([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)OC1([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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[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])C([H])([H])C([H])([H])C(=O)N([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C66H115N13O19/c1-14-17-18-19-20-21-40(81)30-52(84)69-43(26-34(4)5)58(89)74-47(31-53(85)86)62(93)71-42(23-25-51(68)83)57(88)78-54(38(12)15-2)65(96)75-46(29-37(10)11)59(90)70-41(22-24-50(67)82)56(87)77-49-33-98-66(97)55(39(13)16-3)79-63(94)48(32-80)76-61(92)45(28-36(8)9)72-60(91)44(27-35(6)7)73-64(49)95/h34-49,54-55,80-81H,14-33H2,1-13H3,(H2,67,82)(H2,68,83)(H,69,84)(H,70,90)(H,71,93)(H,72,91)(H,73,95)(H,74,89)(H,75,96)(H,76,92)(H,77,87)(H,78,88)(H,79,94)(H,85,86)/t38-,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,54+,55+/m1/s1
> <INCHI_KEY>
WTINGRXDSLFUKC-GGENCQROSA-N
> <FORMULA>
C66H115N13O19
> <MOLECULAR_WEIGHT>
1394.718
> <EXACT_MASS>
1393.843218535
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
213
> <JCHEM_AVERAGE_POLARIZABILITY>
149.34767328116735
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R)-3-{[(1R)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-[(2R)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]propanoic acid
> <JCHEM_LOGP>
-0.2541282079999958
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.403777968626196
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.071485847784805
> <JCHEM_POLAR_SURFACE_AREA>
510.3399999999998
> <JCHEM_REFRACTIVITY>
354.0079
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(1R)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-[(2R)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019129 (Gacamide A)
RDKit 3D
213213 0 0 0 0 0 0 0 0999 V2000
2.0226 -7.2400 -1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3854 -8.4508 -2.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -8.7482 -3.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3692 -7.6587 -4.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7061 -7.2919 -5.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -6.2865 -6.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9907 -4.9878 -5.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -4.1504 -4.9143 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9888 -3.9153 -5.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.7711 -4.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5354 -2.8518 -4.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1011 4.2698 -3.3754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8902 3.8461 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 4.5150 -1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5115 2.7308 -1.3656 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3340 2.3124 0.0036 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5848 1.6237 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8458 2.3769 0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9266 1.3866 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 2.8964 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1292 1.9530 9.2803 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.6563 1.5018 4.5532 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5535 2.1647 5.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6714 2.5942 4.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0511 5.4466 -3.4634 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5074 6.6837 -2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 5.6609 -4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5101 6.8580 -4.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8578 -6.9445 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 -6.4088 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1762 -7.5316 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -9.3259 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4523 -8.3691 -2.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9146 -6.7760 -4.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4617 -7.0485 -4.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6734 -6.0777 -6.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 -6.7339 -7.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8988 -5.0413 -5.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.0717 -3.1530 -5.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5068 -2.1954 -4.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1522 2.1818 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9761 3.1436 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3337 1.1791 1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 0.7327 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 3.2081 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2750 0.8334 0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4613 0.7045 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7536 1.9792 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.7255 3.7302 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5040 2.1178 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.5380 -1.0014 8.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
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98211 1 0
98212 1 0
98213 1 0
M END
PDB for NP0019129 (Gacamide A)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 2.023 -7.240 -1.576 0.00 0.00 C+0 HETATM 2 C UNK 0 2.385 -8.451 -2.381 0.00 0.00 C+0 HETATM 3 C UNK 0 1.475 -8.748 -3.521 0.00 0.00 C+0 HETATM 4 C UNK 0 1.369 -7.659 -4.554 0.00 0.00 C+0 HETATM 5 C UNK 0 2.706 -7.292 -5.160 0.00 0.00 C+0 HETATM 6 C UNK 0 2.603 -6.287 -6.242 0.00 0.00 C+0 HETATM 7 C UNK 0 1.991 -4.988 -5.954 0.00 0.00 C+0 HETATM 8 C UNK 0 2.673 -4.150 -4.914 0.00 0.00 C+0 HETATM 9 O UNK 0 3.989 -3.915 -5.346 0.00 0.00 O+0 HETATM 10 C UNK 0 2.000 -2.771 -4.985 0.00 0.00 C+0 HETATM 11 C UNK 0 0.535 -2.852 -4.664 0.00 0.00 C+0 HETATM 12 O UNK 0 0.172 -3.670 -3.821 0.00 0.00 O+0 HETATM 13 N UNK 0 -0.345 -1.963 -5.372 0.00 0.00 N+0 HETATM 14 C UNK 0 -1.752 -1.812 -5.252 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.549 -2.854 -6.051 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.369 -4.258 -5.665 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.262 -5.095 -6.623 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.945 -4.582 -4.292 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.166 -0.520 -5.845 0.00 0.00 C+0 HETATM 20 O UNK 0 -1.302 0.221 -6.397 0.00 0.00 O+0 HETATM 21 N UNK 0 -3.494 -0.081 -5.832 0.00 0.00 N+0 HETATM 22 C UNK 0 -3.923 1.163 -6.457 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.766 1.188 -7.930 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.305 2.479 -8.450 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.091 2.809 -9.635 0.00 0.00 O+0 HETATM 26 O UNK 0 -5.054 3.369 -7.678 0.00 0.00 O+0 HETATM 27 C UNK 0 -3.311 2.298 -5.716 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.413 2.341 -4.491 0.00 0.00 O+0 HETATM 29 N UNK 0 -2.614 3.311 -6.419 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.060 4.428 -5.626 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.973 5.643 -6.478 0.00 0.00 C+0 HETATM 32 C UNK 0 -1.438 6.884 -5.870 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.407 7.962 -6.927 0.00 0.00 C+0 HETATM 34 N UNK 0 -0.988 9.284 -6.681 0.00 0.00 N+0 HETATM 35 O UNK 0 -1.786 7.627 -8.091 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.747 3.971 -5.076 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.220 2.978 -5.612 0.00 0.00 O+0 HETATM 38 N UNK 0 -0.165 4.638 -4.006 0.00 0.00 N+0 HETATM 39 C UNK 0 1.101 4.270 -3.375 0.00 0.00 C+0 HETATM 40 C UNK 0 0.890 3.846 -1.973 0.00 0.00 C+0 HETATM 41 O UNK 0 0.090 4.515 -1.222 0.00 0.00 O+0 HETATM 42 N UNK 0 1.512 2.731 -1.366 0.00 0.00 N+0 HETATM 43 C UNK 0 1.334 2.312 0.004 0.00 0.00 C+0 HETATM 44 C UNK 0 2.585 1.624 0.453 0.00 0.00 C+0 HETATM 45 C UNK 0 3.846 2.377 0.463 0.00 0.00 C+0 HETATM 46 C UNK 0 4.927 1.387 0.963 0.00 0.00 C+0 HETATM 47 C UNK 0 4.346 2.896 -0.843 0.00 0.00 C+0 HETATM 48 C UNK 0 0.259 1.251 0.133 0.00 0.00 C+0 HETATM 49 O UNK 0 0.202 0.349 -0.729 0.00 0.00 O+0 HETATM 50 N UNK 0 -0.677 1.274 1.222 0.00 0.00 N+0 HETATM 51 C UNK 0 -1.638 0.213 1.295 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.975 0.649 0.674 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.607 1.806 1.353 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.872 2.138 0.656 0.00 0.00 C+0 HETATM 55 N UNK 0 -5.692 3.136 1.289 0.00 0.00 N+0 HETATM 56 O UNK 0 -5.275 1.645 -0.400 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.937 -0.236 2.695 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.121 0.699 3.523 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.992 -1.606 2.975 0.00 0.00 N+0 HETATM 60 C UNK 0 -2.299 -2.269 4.210 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.910 -1.360 5.385 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.878 -2.001 6.582 0.00 0.00 O+0 HETATM 63 C UNK 0 -2.234 -1.918 7.862 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.291 -2.553 8.243 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.552 -1.159 8.956 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.851 0.278 9.035 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.575 1.161 7.905 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.327 0.459 9.450 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.654 1.933 9.534 0.00 0.00 C+0 HETATM 70 N UNK 0 -0.201 -1.597 9.180 0.00 0.00 N+0 HETATM 71 C UNK 0 0.988 -0.958 9.440 0.00 0.00 C+0 HETATM 72 O UNK 0 1.590 -1.302 10.535 0.00 0.00 O+0 HETATM 73 C UNK 0 1.752 0.079 8.706 0.00 0.00 C+0 HETATM 74 C UNK 0 2.282 1.016 9.825 0.00 0.00 C+0 HETATM 75 O UNK 0 3.129 1.953 9.280 0.00 0.00 O+0 HETATM 76 N UNK 0 2.915 -0.542 8.126 0.00 0.00 N+0 HETATM 77 C UNK 0 3.303 -0.608 6.775 0.00 0.00 C+0 HETATM 78 O UNK 0 4.550 -0.452 6.534 0.00 0.00 O+0 HETATM 79 C UNK 0 2.453 -0.839 5.580 0.00 0.00 C+0 HETATM 80 C UNK 0 1.821 0.398 5.019 0.00 0.00 C+0 HETATM 81 C UNK 0 2.656 1.502 4.553 0.00 0.00 C+0 HETATM 82 C UNK 0 3.554 2.165 5.541 0.00 0.00 C+0 HETATM 83 C UNK 0 1.671 2.594 4.076 0.00 0.00 C+0 HETATM 84 N UNK 0 1.331 -1.686 5.979 0.00 0.00 N+0 HETATM 85 C UNK 0 0.993 -2.979 5.752 0.00 0.00 C+0 HETATM 86 O UNK 0 0.811 -3.696 6.856 0.00 0.00 O+0 HETATM 87 C UNK 0 0.753 -3.870 4.609 0.00 0.00 C+0 HETATM 88 C UNK 0 1.169 -3.428 3.267 0.00 0.00 C+0 HETATM 89 C UNK 0 0.985 -4.472 2.196 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.357 -5.014 1.941 0.00 0.00 C+0 HETATM 91 C UNK 0 1.495 -3.938 0.844 0.00 0.00 C+0 HETATM 92 N UNK 0 -0.671 -4.278 4.663 0.00 0.00 N+0 HETATM 93 C UNK 0 -1.828 -3.646 4.311 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.799 -4.473 3.968 0.00 0.00 O+0 HETATM 95 C UNK 0 2.051 5.447 -3.463 0.00 0.00 C+0 HETATM 96 C UNK 0 1.507 6.684 -2.797 0.00 0.00 C+0 HETATM 97 C UNK 0 2.555 5.661 -4.858 0.00 0.00 C+0 HETATM 98 C UNK 0 3.510 6.858 -4.860 0.00 0.00 C+0 HETATM 99 H UNK 0 2.858 -6.944 -0.898 0.00 0.00 H+0 HETATM 100 H UNK 0 1.695 -6.409 -2.201 0.00 0.00 H+0 HETATM 101 H UNK 0 1.176 -7.532 -0.902 0.00 0.00 H+0 HETATM 102 H UNK 0 2.338 -9.326 -1.681 0.00 0.00 H+0 HETATM 103 H UNK 0 3.452 -8.369 -2.686 0.00 0.00 H+0 HETATM 104 H UNK 0 0.450 -8.867 -3.082 0.00 0.00 H+0 HETATM 105 H UNK 0 1.798 -9.716 -3.971 0.00 0.00 H+0 HETATM 106 H UNK 0 0.652 -7.987 -5.316 0.00 0.00 H+0 HETATM 107 H UNK 0 0.915 -6.776 -4.028 0.00 0.00 H+0 HETATM 108 H UNK 0 3.075 -8.245 -5.650 0.00 0.00 H+0 HETATM 109 H UNK 0 3.462 -7.048 -4.385 0.00 0.00 H+0 HETATM 110 H UNK 0 3.673 -6.078 -6.579 0.00 0.00 H+0 HETATM 111 H UNK 0 2.126 -6.734 -7.152 0.00 0.00 H+0 HETATM 112 H UNK 0 0.899 -5.041 -5.719 0.00 0.00 H+0 HETATM 113 H UNK 0 2.020 -4.388 -6.908 0.00 0.00 H+0 HETATM 114 H UNK 0 2.680 -4.596 -3.936 0.00 0.00 H+0 HETATM 115 H UNK 0 4.072 -3.153 -5.944 0.00 0.00 H+0 HETATM 116 H UNK 0 2.202 -2.333 -5.953 0.00 0.00 H+0 HETATM 117 H UNK 0 2.507 -2.195 -4.168 0.00 0.00 H+0 HETATM 118 H UNK 0 0.131 -1.329 -6.082 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.120 -1.892 -4.222 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.148 -2.749 -7.110 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.597 -2.496 -6.051 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.371 -4.668 -5.796 0.00 0.00 H+0 HETATM 123 H UNK 0 -2.846 -5.083 -7.627 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.271 -4.632 -6.641 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.411 -6.103 -6.190 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.801 -5.656 -4.080 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.445 -4.006 -3.509 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.049 -4.409 -4.309 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.210 -0.655 -5.355 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.036 1.248 -6.261 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.698 1.047 -8.190 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.406 0.378 -8.357 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.015 3.206 -7.454 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.423 3.356 -7.416 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.705 4.582 -4.756 0.00 0.00 H+0 HETATM 136 H UNK 0 -3.011 5.881 -6.848 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.397 5.429 -7.430 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.436 6.829 -5.419 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.155 7.257 -5.110 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.241 10.038 -7.368 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.443 9.582 -5.863 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.644 5.471 -3.578 0.00 0.00 H+0 HETATM 143 H UNK 0 1.524 3.436 -3.934 0.00 0.00 H+0 HETATM 144 H UNK 0 2.152 2.182 -2.030 0.00 0.00 H+0 HETATM 145 H UNK 0 0.976 3.144 0.623 0.00 0.00 H+0 HETATM 146 H UNK 0 2.334 1.179 1.462 0.00 0.00 H+0 HETATM 147 H UNK 0 2.712 0.733 -0.199 0.00 0.00 H+0 HETATM 148 H UNK 0 3.880 3.208 1.206 0.00 0.00 H+0 HETATM 149 H UNK 0 5.275 0.833 0.036 0.00 0.00 H+0 HETATM 150 H UNK 0 4.461 0.705 1.663 0.00 0.00 H+0 HETATM 151 H UNK 0 5.754 1.979 1.378 0.00 0.00 H+0 HETATM 152 H UNK 0 5.364 3.379 -0.735 0.00 0.00 H+0 HETATM 153 H UNK 0 3.725 3.730 -1.248 0.00 0.00 H+0 HETATM 154 H UNK 0 4.504 2.118 -1.610 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.585 2.059 1.894 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.306 -0.624 0.664 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.640 -0.236 0.739 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.834 0.866 -0.409 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.936 1.498 2.392 0.00 0.00 H+0 HETATM 160 H UNK 0 -2.943 2.685 1.403 0.00 0.00 H+0 HETATM 161 H UNK 0 -6.156 3.853 0.710 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.792 3.107 2.317 0.00 0.00 H+0 HETATM 163 H UNK 0 -1.772 -2.229 2.128 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.441 -2.169 4.278 0.00 0.00 H+0 HETATM 165 H UNK 0 -1.016 -0.829 5.020 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.693 -0.528 5.337 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.038 -1.527 9.968 0.00 0.00 H+0 HETATM 168 H UNK 0 -1.304 0.659 9.960 0.00 0.00 H+0 HETATM 169 H UNK 0 -0.976 2.050 8.277 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.947 0.752 7.090 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.511 1.624 7.530 0.00 0.00 H+0 HETATM 172 H UNK 0 -3.410 0.026 10.464 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.013 -0.080 8.790 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.220 2.098 10.479 0.00 0.00 H+0 HETATM 175 H UNK 0 -4.199 2.313 8.668 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.681 2.473 9.701 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.153 -2.689 9.144 0.00 0.00 H+0 HETATM 178 H UNK 0 1.206 0.732 8.058 0.00 0.00 H+0 HETATM 179 H UNK 0 2.751 0.404 10.595 0.00 0.00 H+0 HETATM 180 H UNK 0 1.367 1.544 10.170 0.00 0.00 H+0 HETATM 181 H UNK 0 4.007 1.546 9.019 0.00 0.00 H+0 HETATM 182 H UNK 0 3.538 -1.001 8.867 0.00 0.00 H+0 HETATM 183 H UNK 0 3.023 -1.297 4.745 0.00 0.00 H+0 HETATM 184 H UNK 0 1.012 0.814 5.668 0.00 0.00 H+0 HETATM 185 H UNK 0 1.234 0.027 4.117 0.00 0.00 H+0 HETATM 186 H UNK 0 3.263 1.269 3.637 0.00 0.00 H+0 HETATM 187 H UNK 0 3.285 1.974 6.579 0.00 0.00 H+0 HETATM 188 H UNK 0 4.635 1.976 5.306 0.00 0.00 H+0 HETATM 189 H UNK 0 3.490 3.296 5.444 0.00 0.00 H+0 HETATM 190 H UNK 0 0.650 2.179 3.929 0.00 0.00 H+0 HETATM 191 H UNK 0 1.963 3.025 3.124 0.00 0.00 H+0 HETATM 192 H UNK 0 1.551 3.358 4.902 0.00 0.00 H+0 HETATM 193 H UNK 0 0.677 -1.069 6.600 0.00 0.00 H+0 HETATM 194 H UNK 0 1.412 -4.785 4.817 0.00 0.00 H+0 HETATM 195 H UNK 0 0.554 -2.555 2.960 0.00 0.00 H+0 HETATM 196 H UNK 0 2.219 -3.037 3.230 0.00 0.00 H+0 HETATM 197 H UNK 0 1.647 -5.362 2.463 0.00 0.00 H+0 HETATM 198 H UNK 0 -0.706 -5.741 2.739 0.00 0.00 H+0 HETATM 199 H UNK 0 -0.250 -5.739 1.046 0.00 0.00 H+0 HETATM 200 H UNK 0 -1.145 -4.339 1.598 0.00 0.00 H+0 HETATM 201 H UNK 0 1.596 -4.843 0.191 0.00 0.00 H+0 HETATM 202 H UNK 0 2.456 -3.432 0.929 0.00 0.00 H+0 HETATM 203 H UNK 0 0.665 -3.340 0.425 0.00 0.00 H+0 HETATM 204 H UNK 0 -0.768 -5.268 5.082 0.00 0.00 H+0 HETATM 205 H UNK 0 2.961 5.173 -2.862 0.00 0.00 H+0 HETATM 206 H UNK 0 0.596 7.076 -3.230 0.00 0.00 H+0 HETATM 207 H UNK 0 2.346 7.438 -2.769 0.00 0.00 H+0 HETATM 208 H UNK 0 1.379 6.430 -1.698 0.00 0.00 H+0 HETATM 209 H UNK 0 1.761 5.757 -5.622 0.00 0.00 H+0 HETATM 210 H UNK 0 3.190 4.768 -5.103 0.00 0.00 H+0 HETATM 211 H UNK 0 2.977 7.732 -5.241 0.00 0.00 H+0 HETATM 212 H UNK 0 4.355 6.675 -5.571 0.00 0.00 H+0 HETATM 213 H UNK 0 3.988 6.990 -3.874 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 102 103 CONECT 3 2 4 104 105 CONECT 4 3 5 106 107 CONECT 5 4 6 108 109 CONECT 6 5 7 110 111 CONECT 7 6 8 112 113 CONECT 8 7 9 10 114 CONECT 9 8 115 CONECT 10 8 11 116 117 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 118 CONECT 14 13 15 19 119 CONECT 15 14 16 120 121 CONECT 16 15 17 18 122 CONECT 17 16 123 124 125 CONECT 18 16 126 127 128 CONECT 19 14 20 21 CONECT 20 19 CONECT 21 19 22 129 CONECT 22 21 23 27 130 CONECT 23 22 24 131 132 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 133 CONECT 27 22 28 29 CONECT 28 27 CONECT 29 27 30 134 CONECT 30 29 31 36 135 CONECT 31 30 32 136 137 CONECT 32 31 33 138 139 CONECT 33 32 34 35 CONECT 34 33 140 141 CONECT 35 33 CONECT 36 30 37 38 CONECT 37 36 CONECT 38 36 39 142 CONECT 39 38 40 95 143 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 144 CONECT 43 42 44 48 145 CONECT 44 43 45 146 147 CONECT 45 44 46 47 148 CONECT 46 45 149 150 151 CONECT 47 45 152 153 154 CONECT 48 43 49 50 CONECT 49 48 CONECT 50 48 51 155 CONECT 51 50 52 57 156 CONECT 52 51 53 157 158 CONECT 53 52 54 159 160 CONECT 54 53 55 56 CONECT 55 54 161 162 CONECT 56 54 CONECT 57 51 58 59 CONECT 58 57 CONECT 59 57 60 163 CONECT 60 59 61 93 164 CONECT 61 60 62 165 166 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 70 167 CONECT 66 65 67 68 168 CONECT 67 66 169 170 171 CONECT 68 66 69 172 173 CONECT 69 68 174 175 176 CONECT 70 65 71 177 CONECT 71 70 72 73 CONECT 72 71 CONECT 73 71 74 76 178 CONECT 74 73 75 179 180 CONECT 75 74 181 CONECT 76 73 77 182 CONECT 77 76 78 79 CONECT 78 77 CONECT 79 77 80 84 183 CONECT 80 79 81 184 185 CONECT 81 80 82 83 186 CONECT 82 81 187 188 189 CONECT 83 81 190 191 192 CONECT 84 79 85 193 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 88 92 194 CONECT 88 87 89 195 196 CONECT 89 88 90 91 197 CONECT 90 89 198 199 200 CONECT 91 89 201 202 203 CONECT 92 87 93 204 CONECT 93 92 94 60 CONECT 94 93 CONECT 95 39 96 97 205 CONECT 96 95 206 207 208 CONECT 97 95 98 209 210 CONECT 98 97 211 212 213 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 2 CONECT 104 3 CONECT 105 3 CONECT 106 4 CONECT 107 4 CONECT 108 5 CONECT 109 5 CONECT 110 6 CONECT 111 6 CONECT 112 7 CONECT 113 7 CONECT 114 8 CONECT 115 9 CONECT 116 10 CONECT 117 10 CONECT 118 13 CONECT 119 14 CONECT 120 15 CONECT 121 15 CONECT 122 16 CONECT 123 17 CONECT 124 17 CONECT 125 17 CONECT 126 18 CONECT 127 18 CONECT 128 18 CONECT 129 21 CONECT 130 22 CONECT 131 23 CONECT 132 23 CONECT 133 26 CONECT 134 29 CONECT 135 30 CONECT 136 31 CONECT 137 31 CONECT 138 32 CONECT 139 32 CONECT 140 34 CONECT 141 34 CONECT 142 38 CONECT 143 39 CONECT 144 42 CONECT 145 43 CONECT 146 44 CONECT 147 44 CONECT 148 45 CONECT 149 46 CONECT 150 46 CONECT 151 46 CONECT 152 47 CONECT 153 47 CONECT 154 47 CONECT 155 50 CONECT 156 51 CONECT 157 52 CONECT 158 52 CONECT 159 53 CONECT 160 53 CONECT 161 55 CONECT 162 55 CONECT 163 59 CONECT 164 60 CONECT 165 61 CONECT 166 61 CONECT 167 65 CONECT 168 66 CONECT 169 67 CONECT 170 67 CONECT 171 67 CONECT 172 68 CONECT 173 68 CONECT 174 69 CONECT 175 69 CONECT 176 69 CONECT 177 70 CONECT 178 73 CONECT 179 74 CONECT 180 74 CONECT 181 75 CONECT 182 76 CONECT 183 79 CONECT 184 80 CONECT 185 80 CONECT 186 81 CONECT 187 82 CONECT 188 82 CONECT 189 82 CONECT 190 83 CONECT 191 83 CONECT 192 83 CONECT 193 84 CONECT 194 87 CONECT 195 88 CONECT 196 88 CONECT 197 89 CONECT 198 90 CONECT 199 90 CONECT 200 90 CONECT 201 91 CONECT 202 91 CONECT 203 91 CONECT 204 92 CONECT 205 95 CONECT 206 96 CONECT 207 96 CONECT 208 96 CONECT 209 97 CONECT 210 97 CONECT 211 98 CONECT 212 98 CONECT 213 98 MASTER 0 0 0 0 0 0 0 0 213 0 426 0 END SMILES for NP0019129 (Gacamide A)[H]OC(=O)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@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([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)OC1([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])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[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])C([H])([H])C([H])([H])C(=O)N([H])[H] INCHI for NP0019129 (Gacamide A)InChI=1S/C66H115N13O19/c1-14-17-18-19-20-21-40(81)30-52(84)69-43(26-34(4)5)58(89)74-47(31-53(85)86)62(93)71-42(23-25-51(68)83)57(88)78-54(38(12)15-2)65(96)75-46(29-37(10)11)59(90)70-41(22-24-50(67)82)56(87)77-49-33-98-66(97)55(39(13)16-3)79-63(94)48(32-80)76-61(92)45(28-36(8)9)72-60(91)44(27-35(6)7)73-64(49)95/h34-49,54-55,80-81H,14-33H2,1-13H3,(H2,67,82)(H2,68,83)(H,69,84)(H,70,90)(H,71,93)(H,72,91)(H,73,95)(H,74,89)(H,75,96)(H,76,92)(H,77,87)(H,78,88)(H,79,94)(H,85,86)/t38-,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,54+,55+/m1/s1 3D Structure for NP0019129 (Gacamide A) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C66H115N13O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1394.7180 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1393.84322 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R)-3-{[(1R)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-[(2R)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R)-3-{[(1R)-1-{[(1S,2R)-1-{[(1R)-1-{[(1R)-1-{[(3S,6R,9S,12S,15R)-3-[(2S)-butan-2-yl]-6-(hydroxymethyl)-9,12-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-3-[(2R)-2-[(3R)-3-hydroxydecanamido]-4-methylpentanamido]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCC[C@@H](O)CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]([C@H](C)CC)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1COC(=O)[C@@H](NC(=O)[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C66H115N13O19/c1-14-17-18-19-20-21-40(81)30-52(84)69-43(26-34(4)5)58(89)74-47(31-53(85)86)62(93)71-42(23-25-51(68)83)57(88)78-54(38(12)15-2)65(96)75-46(29-37(10)11)59(90)70-41(22-24-50(67)82)56(87)77-49-33-98-66(97)55(39(13)16-3)79-63(94)48(32-80)76-61(92)45(28-36(8)9)72-60(91)44(27-35(6)7)73-64(49)95/h34-49,54-55,80-81H,14-33H2,1-13H3,(H2,67,82)(H2,68,83)(H,69,84)(H,70,90)(H,71,93)(H,72,91)(H,73,95)(H,74,89)(H,75,96)(H,76,92)(H,77,87)(H,78,88)(H,79,94)(H,85,86)/t38-,39+,40-,41-,42-,43-,44+,45+,46-,47-,48-,49-,54+,55+/m1/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WTINGRXDSLFUKC-GGENCQROSA-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 | NPA025024 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720798 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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