Showing NP-Card for [Ile7]-surfactin (NP0022626)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 07:49:05 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:39:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022626 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | [Ile7]-surfactin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [Ile7]-surfactin is found in Bacillus. Based on a literature review very few articles have been published on 3-[(3S,6R,9S,12S,15R,18S,21S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-5,8,11,14,17,20,23-heptahydroxy-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosa-4,7,10,13,16,19,22-heptaen-21-yl]propanoic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022626 ([Ile7]-surfactin)
Mrv1652307042108093D
166166 0 0 0 0 999 V2000
2.7347 4.0799 4.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 3.4239 3.0296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9958 3.9503 2.5653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0533 3.5594 3.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 3.1692 1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5646 3.3913 0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 4.5135 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 4.5216 -0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 5.6573 1.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5016 7.0033 0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0200 7.6179 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7640 7.0873 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 8.1274 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 5.4777 1.7909 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 5.2526 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1527 6.2109 1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 4.0878 0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2586 4.3813 0.1404 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1939 4.6757 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8908 4.6595 2.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 5.0075 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 2.8728 1.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 1.6520 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 1.0057 2.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2805 0.5086 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.4590 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9114 -1.0737 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8032 -4.3910 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 -4.7002 -1.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -4.4983 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -4.8869 -2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -3.8840 -0.6039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2224 -4.9727 0.1044 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3087 -5.7627 1.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0744 -6.8126 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -6.9063 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -7.6767 2.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -2.9380 0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -1.6691 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -1.2455 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -0.8181 -0.4438 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1726 0.6443 -0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5794 1.1962 -0.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3150 1.0940 -1.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7068 1.6874 -1.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5807 1.0416 -0.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8689 -0.4054 -0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5782 -0.6856 -1.7105 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8531 -2.1785 -1.8612 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7070 -2.7247 -0.7757 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0573 -2.1570 -0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0496 -2.3002 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3514 -3.7389 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9134 -1.4499 -2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 0.8127 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 1.6983 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 1.3011 2.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 4.1465 4.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 3.4728 5.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 5.0800 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 2.3284 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 3.6403 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 5.0156 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 2.7305 4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 4.4569 4.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 3.3679 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0694 2.4793 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 5.5927 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 7.0785 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5554 6.4517 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 8.3465 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 9.0843 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 7.3318 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 5.5368 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 3.8195 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 3.5372 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 5.3025 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0978 4.4632 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4797 2.9737 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 1.8052 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 2.1747 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 0.9626 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3050 -0.5637 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 0.7966 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0937 0.8157 -3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 0.8304 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 -0.6183 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 -0.4988 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -1.7122 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 -1.0007 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2113 -2.2199 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 -2.6841 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2491 -4.9194 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 -4.6849 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8281 -5.0069 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6181 -3.1882 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6931 -1.6356 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2440 -3.2081 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -3.8810 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -2.6989 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7554 -2.7598 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 -5.1293 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7441 -6.4980 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1130 -6.8348 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1532 -4.0685 -4.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 -3.6490 -3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2944 -5.3407 -3.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 -5.7162 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 -3.3537 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 -5.6787 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -4.5322 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -5.0903 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -6.2606 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 -7.4883 3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -3.1848 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 -0.9719 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -1.1408 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 1.2076 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 0.6542 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 2.2572 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 0.0536 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 1.6236 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6812 2.7704 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 1.5688 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1746 1.1603 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 1.5889 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -1.0080 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5929 -0.7005 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4911 -0.1016 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8787 -0.3879 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2330 -2.4474 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 -2.7262 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7282 -3.8461 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1443 -2.6333 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 -1.0367 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4885 -2.4877 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0546 -1.9657 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0022626 ([Ile7]-surfactin)
RDKit 3D
166166 0 0 0 0 0 0 0 0999 V2000
2.7347 4.0799 4.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 3.4239 3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 3.9503 2.5653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0533 3.5594 3.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 3.1692 1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5646 3.3913 0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 4.5135 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 4.5216 -0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 5.6573 1.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5016 7.0033 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 7.6179 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7640 7.0873 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 8.1274 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 5.4777 1.7909 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 5.2526 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1527 6.2109 1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 4.0878 0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2586 4.3813 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1939 4.6757 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8908 4.6595 2.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 5.0075 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 2.8728 1.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 1.6520 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 1.0057 2.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9117 1.0595 -0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9570 1.1435 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2805 0.5086 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.4590 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -0.2074 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -1.0737 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -1.0956 1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 -2.0752 1.6472 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1678 -2.0483 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0801 -2.9748 1.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8250 -4.4379 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4981 -2.7133 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1919 -3.3921 1.5587 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.3106 -4.4983 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -4.8869 -2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -3.8840 -0.6039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2224 -4.9727 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -5.7627 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 -6.8126 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -6.9063 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4783 -1.6691 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1173 -0.8181 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 0.6443 -0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5794 1.1962 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 1.0940 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7068 1.6874 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5807 1.0416 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.0496 -2.3002 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.7369 1.6983 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 1.3011 2.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 4.1465 4.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3638 2.3284 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.1273 -3.3537 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 -5.6787 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -4.5322 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -5.0903 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.1508 -7.4883 3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.6633 1.2076 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 0.6542 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 2.2572 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 0.0536 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.8487 -2.7262 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.9548 -1.3447 -3.3399 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 1 0
11 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
17 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
25 26 1 0
26 27 1 0
26 28 1 0
25 29 1 0
29 30 1 0
30 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
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41 42 1 0
42 43 1 0
42 44 1 0
40 45 1 0
45 46 1 0
46 47 2 0
46 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
48 54 1 0
54 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
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59 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
64 65 1 0
65 66 1 0
66 67 1 0
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68 70 1 0
58 71 1 0
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72 73 2 0
72 5 1 0
1 74 1 0
1 75 1 0
1 76 1 0
2 77 1 0
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3 79 1 6
4 80 1 0
4 81 1 0
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5 83 1 6
6 84 1 0
9 85 1 1
10 86 1 0
10 87 1 0
11 88 1 6
12 89 1 0
12 90 1 0
12 91 1 0
13 92 1 0
13 93 1 0
13 94 1 0
14 95 1 0
17 96 1 6
18 97 1 0
18 98 1 0
21 99 1 0
22100 1 0
25101 1 6
26102 1 6
27103 1 0
27104 1 0
27105 1 0
28106 1 0
28107 1 0
28108 1 0
29109 1 0
32110 1 1
33111 1 0
33112 1 0
34113 1 1
35114 1 0
35115 1 0
35116 1 0
36117 1 0
36118 1 0
36119 1 0
37120 1 0
40121 1 1
41122 1 0
41123 1 0
42124 1 1
43125 1 0
43126 1 0
43127 1 0
44128 1 0
44129 1 0
44130 1 0
45131 1 0
48132 1 6
49133 1 0
49134 1 0
50135 1 0
50136 1 0
53137 1 0
54138 1 0
57139 1 0
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58141 1 6
59142 1 0
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60144 1 0
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63150 1 0
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67158 1 0
67159 1 0
68160 1 1
69161 1 0
69162 1 0
69163 1 0
70164 1 0
70165 1 0
70166 1 0
M END
3D SDF for NP0022626 ([Ile7]-surfactin)
Mrv1652307042108093D
166166 0 0 0 0 999 V2000
2.7347 4.0799 4.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 3.4239 3.0296 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9958 3.9503 2.5653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0533 3.5594 3.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 3.1692 1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5646 3.3913 0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 4.5135 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 4.5216 -0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 5.6573 1.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5016 7.0033 0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0200 7.6179 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7640 7.0873 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 8.1274 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 5.4777 1.7909 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 5.2526 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1527 6.2109 1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 4.0878 0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2586 4.3813 0.1404 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1939 4.6757 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8908 4.6595 2.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 5.0075 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 2.8728 1.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 1.6520 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 1.0057 2.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9117 1.0595 -0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9570 1.1435 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2805 0.5086 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.4590 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -0.2074 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -1.0737 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7478 -2.0752 1.6472 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1678 -2.0483 1.2476 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0801 -2.9748 1.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
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-3.1919 -3.3921 1.5587 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.0715 -3.6152 -1.8955 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8645 -4.8090 -2.2434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1279 -6.0221 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8032 -4.3910 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 -4.7002 -1.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -4.4983 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -4.8869 -2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -3.8840 -0.6039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2224 -4.9727 0.1044 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3087 -5.7627 1.0325 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0744 -6.8126 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -6.9063 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -7.6767 2.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -2.9380 0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -1.6691 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -1.2455 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -0.8181 -0.4438 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1726 0.6443 -0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5794 1.1962 -0.0155 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3150 1.0940 -1.3171 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7068 1.6874 -1.2172 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5807 1.0416 -0.2023 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8689 -0.4054 -0.3987 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5782 -0.6856 -1.7105 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8531 -2.1785 -1.8612 C 0 0 2 0 0 0 0 0 0 0 0 0
8.7070 -2.7247 -0.7757 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0573 -2.1570 -0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0496 -2.3002 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3514 -3.7389 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9134 -1.4499 -2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 0.8127 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 1.6983 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 1.3011 2.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 4.1465 4.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 3.4728 5.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 5.0800 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 2.3284 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 3.6403 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 5.0156 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 2.7305 4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 4.4569 4.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 3.3679 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 3.3630 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 2.4793 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.4610 8.6394 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 6.7500 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 8.0085 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 6.4517 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 8.3465 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.2562 5.3025 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0978 4.4632 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4797 2.9737 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 1.8052 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 2.1747 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 0.9626 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3050 -0.5637 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 0.7966 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4236 0.8304 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7441 -6.4980 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 -5.8327 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 -6.8348 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1532 -4.0685 -4.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 -3.6490 -3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2944 -5.3407 -3.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 -5.7162 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 -3.3537 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 -5.6787 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -4.5322 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -5.0903 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -6.2606 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 -7.4883 3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -3.1848 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 -0.9719 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -1.1408 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 1.2076 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 0.6542 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 2.2572 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 0.0536 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 1.6236 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6812 2.7704 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 1.5688 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1746 1.1603 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 1.5889 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -1.0080 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5929 -0.7005 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4911 -0.1016 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8787 -0.3879 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2330 -2.4474 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 -2.7262 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7282 -3.8461 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1443 -2.6333 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 -1.0367 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4885 -2.4877 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0546 -1.9657 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7097 -4.3208 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1970 -3.7218 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5021 -4.2310 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2609 -1.8234 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6725 -0.3918 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9548 -1.3447 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
9 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
17 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
25 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
32 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
40 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
48 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
55 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
58 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 2 0 0 0 0
72 5 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
1 76 1 0 0 0 0
2 77 1 0 0 0 0
2 78 1 0 0 0 0
3 79 1 6 0 0 0
4 80 1 0 0 0 0
4 81 1 0 0 0 0
4 82 1 0 0 0 0
5 83 1 6 0 0 0
6 84 1 0 0 0 0
9 85 1 1 0 0 0
10 86 1 0 0 0 0
10 87 1 0 0 0 0
11 88 1 6 0 0 0
12 89 1 0 0 0 0
12 90 1 0 0 0 0
12 91 1 0 0 0 0
13 92 1 0 0 0 0
13 93 1 0 0 0 0
13 94 1 0 0 0 0
14 95 1 0 0 0 0
17 96 1 6 0 0 0
18 97 1 0 0 0 0
18 98 1 0 0 0 0
21 99 1 0 0 0 0
22100 1 0 0 0 0
25101 1 6 0 0 0
26102 1 6 0 0 0
27103 1 0 0 0 0
27104 1 0 0 0 0
27105 1 0 0 0 0
28106 1 0 0 0 0
28107 1 0 0 0 0
28108 1 0 0 0 0
29109 1 0 0 0 0
32110 1 1 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
34113 1 1 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
35116 1 0 0 0 0
36117 1 0 0 0 0
36118 1 0 0 0 0
36119 1 0 0 0 0
37120 1 0 0 0 0
40121 1 1 0 0 0
41122 1 0 0 0 0
41123 1 0 0 0 0
42124 1 1 0 0 0
43125 1 0 0 0 0
43126 1 0 0 0 0
43127 1 0 0 0 0
44128 1 0 0 0 0
44129 1 0 0 0 0
44130 1 0 0 0 0
45131 1 0 0 0 0
48132 1 6 0 0 0
49133 1 0 0 0 0
49134 1 0 0 0 0
50135 1 0 0 0 0
50136 1 0 0 0 0
53137 1 0 0 0 0
54138 1 0 0 0 0
57139 1 0 0 0 0
57140 1 0 0 0 0
58141 1 6 0 0 0
59142 1 0 0 0 0
59143 1 0 0 0 0
60144 1 0 0 0 0
60145 1 0 0 0 0
61146 1 0 0 0 0
61147 1 0 0 0 0
62148 1 0 0 0 0
62149 1 0 0 0 0
63150 1 0 0 0 0
63151 1 0 0 0 0
64152 1 0 0 0 0
64153 1 0 0 0 0
65154 1 0 0 0 0
65155 1 0 0 0 0
66156 1 0 0 0 0
66157 1 0 0 0 0
67158 1 0 0 0 0
67159 1 0 0 0 0
68160 1 1 0 0 0
69161 1 0 0 0 0
69162 1 0 0 0 0
69163 1 0 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022626
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)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])C([H])([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])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C53H93N7O13/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-42(61)54-37(23-24-43(62)63)47(66)55-38(25-31(4)5)48(67)56-39(26-32(6)7)50(69)59-45(34(10)11)52(71)58-41(29-44(64)65)49(68)57-40(27-33(8)9)51(70)60-46/h30-41,45-46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,62,63)(H,64,65)/t35-,36-,37-,38-,39+,40+,41-,45-,46-/m0/s1
> <INCHI_KEY>
JNNXJHQKBJBXQH-RBBWHCKKSA-N
> <FORMULA>
C53H93N7O13
> <MOLECULAR_WEIGHT>
1036.363
> <EXACT_MASS>
1035.683136083
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
114.97641600857823
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-[(3S,6R,9S,12S,15R,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
6.319418582000003
> <ALOGPS_LOGS>
-5.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.390466746742395
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.754502027871029
> <JCHEM_POLAR_SURFACE_AREA>
304.59999999999997
> <JCHEM_REFRACTIVITY>
271.97410000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.08e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9S,12S,15R,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-12-isopropyl-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022626 ([Ile7]-surfactin)
RDKit 3D
166166 0 0 0 0 0 0 0 0999 V2000
2.7347 4.0799 4.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 3.4239 3.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 3.9503 2.5653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0533 3.5594 3.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 3.1692 1.3487 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5646 3.3913 0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3264 4.5135 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6765 4.5216 -0.9431 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7532 5.6573 1.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5016 7.0033 0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0200 7.6179 -0.6041 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7640 7.0873 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 8.1274 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0197 5.4777 1.7909 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 5.2526 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1527 6.2109 1.5033 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8518 4.0878 0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2586 4.3813 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1939 4.6757 1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8908 4.6595 2.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 5.0075 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 2.8728 1.3653 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2447 1.6520 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 1.0057 2.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9117 1.0595 -0.1783 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9570 1.1435 -1.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2805 0.5086 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.4590 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 -0.2074 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9114 -1.0737 0.8986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6937 -1.0956 1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7478 -2.0752 1.6472 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1678 -2.0483 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0801 -2.9748 1.9268 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8250 -4.4379 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4981 -2.7133 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1919 -3.3921 1.5587 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7298 -4.1268 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9040 -5.4081 0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0686 -3.7441 -0.7727 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0715 -3.6152 -1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 -4.8090 -2.2434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1279 -6.0221 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8032 -4.3910 -3.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0102 -4.7002 -1.0527 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -4.4983 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -4.8869 -2.5757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3987 -3.8840 -0.6039 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2224 -4.9727 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3087 -5.7627 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0744 -6.8126 1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3062 -6.9063 1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4502 -7.6767 2.5872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 -2.9380 0.3344 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4783 -1.6691 0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4468 -1.2455 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1173 -0.8181 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1726 0.6443 -0.0707 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5794 1.1962 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 1.0940 -1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7068 1.6874 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5807 1.0416 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8689 -0.4054 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5782 -0.6856 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8531 -2.1785 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7070 -2.7247 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0573 -2.1570 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0496 -2.3002 -1.6930 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3514 -3.7389 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9134 -1.4499 -2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6094 0.8127 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 1.6983 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 1.3011 2.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8288 4.1465 4.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2758 3.4728 5.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2327 5.0800 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3638 2.3284 3.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1172 3.6403 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1655 5.0156 2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4663 2.7305 4.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 4.4569 4.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9679 3.3679 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4736 3.3630 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0694 2.4793 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9942 5.5927 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3497 7.0785 0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6555 7.7843 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4610 8.6394 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 6.7500 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 8.0085 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5554 6.4517 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7089 8.3465 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6084 9.0843 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1421 7.3318 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9767 5.5368 2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2033 3.8195 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7043 3.5372 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 5.3025 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0978 4.4632 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4797 2.9737 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1082 1.8052 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1761 2.1747 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 0.9626 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3050 -0.5637 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5863 0.7966 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0937 0.8157 -3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4236 0.8304 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5443 -0.6183 -2.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8437 -0.4988 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6221 -1.7122 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5934 -1.0007 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2113 -2.2199 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1701 -2.6841 3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2491 -4.9194 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4761 -4.6849 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8281 -5.0069 1.7994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6181 -3.1882 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6931 -1.6356 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2440 -3.2081 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1249 -3.8810 2.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 -2.6989 -0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4955 -3.3124 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7554 -2.7598 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5762 -5.1293 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7441 -6.4980 -3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 -5.8327 -3.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1130 -6.8348 -1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1532 -4.0685 -4.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5368 -3.6490 -3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2944 -5.3407 -3.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3267 -5.7162 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1273 -3.3537 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6441 -5.6787 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0347 -4.5322 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8939 -5.0903 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -6.2606 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1508 -7.4883 3.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0398 -3.1848 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 -0.9719 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 -1.1408 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6633 1.2076 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1996 0.6542 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 2.2572 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4481 0.0536 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 1.6236 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6812 2.7704 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 1.5688 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1746 1.1603 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 1.5889 -0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9762 -1.0080 -0.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5929 -0.7005 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4911 -0.1016 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8787 -0.3879 -2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2330 -2.4474 -2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8487 -2.7262 -1.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1443 -2.6333 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 -1.0367 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4885 -2.4877 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0546 -1.9657 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7097 -4.3208 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1970 -3.7218 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5021 -4.2310 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2609 -1.8234 -3.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6725 -0.3918 -2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9548 -1.3447 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
3 4 1 0
3 5 1 0
5 6 1 0
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9 10 1 0
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11 12 1 0
11 13 1 0
9 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
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17 22 1 0
22 23 1 0
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23 25 1 0
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26 27 1 0
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11 88 1 6
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13 92 1 0
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14 95 1 0
17 96 1 6
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34113 1 1
35114 1 0
35115 1 0
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36117 1 0
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36119 1 0
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70164 1 0
70165 1 0
70166 1 0
M END
PDB for NP0022626 ([Ile7]-surfactin)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 2.735 4.080 4.343 0.00 0.00 C+0 HETATM 2 C UNK 0 2.376 3.424 3.030 0.00 0.00 C+0 HETATM 3 C UNK 0 0.996 3.950 2.565 0.00 0.00 C+0 HETATM 4 C UNK 0 0.053 3.559 3.691 0.00 0.00 C+0 HETATM 5 C UNK 0 0.640 3.169 1.349 0.00 0.00 C+0 HETATM 6 N UNK 0 -0.565 3.391 0.682 0.00 0.00 N+0 HETATM 7 C UNK 0 -1.326 4.513 0.283 0.00 0.00 C+0 HETATM 8 O UNK 0 -1.677 4.522 -0.943 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.753 5.657 1.114 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.502 7.003 0.599 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.020 7.618 -0.604 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.764 7.087 -1.958 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.465 8.127 -0.461 0.00 0.00 C+0 HETATM 14 N UNK 0 -3.020 5.478 1.791 0.00 0.00 N+0 HETATM 15 C UNK 0 -4.304 5.253 1.300 0.00 0.00 C+0 HETATM 16 O UNK 0 -5.153 6.211 1.503 0.00 0.00 O+0 HETATM 17 C UNK 0 -4.852 4.088 0.578 0.00 0.00 C+0 HETATM 18 C UNK 0 -6.259 4.381 0.140 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.194 4.676 1.232 0.00 0.00 C+0 HETATM 20 O UNK 0 -6.891 4.660 2.439 0.00 0.00 O+0 HETATM 21 O UNK 0 -8.539 5.008 0.967 0.00 0.00 O+0 HETATM 22 N UNK 0 -4.884 2.873 1.365 0.00 0.00 N+0 HETATM 23 C UNK 0 -4.245 1.652 1.099 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.930 1.006 2.168 0.00 0.00 O+0 HETATM 25 C UNK 0 -3.912 1.060 -0.178 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.957 1.143 -1.261 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.281 0.509 -0.900 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.435 0.459 -2.538 0.00 0.00 C+0 HETATM 29 N UNK 0 -3.214 -0.207 -0.117 0.00 0.00 N+0 HETATM 30 C UNK 0 -2.911 -1.074 0.899 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.694 -1.096 1.353 0.00 0.00 O+0 HETATM 32 C UNK 0 -3.748 -2.075 1.647 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.168 -2.048 1.248 0.00 0.00 C+0 HETATM 34 C UNK 0 -6.080 -2.975 1.927 0.00 0.00 C+0 HETATM 35 C UNK 0 -5.825 -4.438 1.767 0.00 0.00 C+0 HETATM 36 C UNK 0 -7.498 -2.713 1.371 0.00 0.00 C+0 HETATM 37 N UNK 0 -3.192 -3.392 1.559 0.00 0.00 N+0 HETATM 38 C UNK 0 -2.730 -4.127 0.487 0.00 0.00 C+0 HETATM 39 O UNK 0 -2.904 -5.408 0.592 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.069 -3.744 -0.773 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.071 -3.615 -1.896 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.865 -4.809 -2.243 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.128 -6.022 -2.699 0.00 0.00 C+0 HETATM 44 C UNK 0 -4.803 -4.391 -3.395 0.00 0.00 C+0 HETATM 45 N UNK 0 -1.010 -4.700 -1.053 0.00 0.00 N+0 HETATM 46 C UNK 0 0.311 -4.498 -1.402 0.00 0.00 C+0 HETATM 47 O UNK 0 0.681 -4.887 -2.576 0.00 0.00 O+0 HETATM 48 C UNK 0 1.399 -3.884 -0.604 0.00 0.00 C+0 HETATM 49 C UNK 0 2.222 -4.973 0.104 0.00 0.00 C+0 HETATM 50 C UNK 0 1.309 -5.763 1.032 0.00 0.00 C+0 HETATM 51 C UNK 0 2.074 -6.813 1.729 0.00 0.00 C+0 HETATM 52 O UNK 0 3.306 -6.906 1.528 0.00 0.00 O+0 HETATM 53 O UNK 0 1.450 -7.677 2.587 0.00 0.00 O+0 HETATM 54 N UNK 0 0.885 -2.938 0.334 0.00 0.00 N+0 HETATM 55 C UNK 0 1.478 -1.669 0.566 0.00 0.00 C+0 HETATM 56 O UNK 0 1.447 -1.246 1.763 0.00 0.00 O+0 HETATM 57 C UNK 0 2.117 -0.818 -0.444 0.00 0.00 C+0 HETATM 58 C UNK 0 2.173 0.644 -0.071 0.00 0.00 C+0 HETATM 59 C UNK 0 3.579 1.196 -0.016 0.00 0.00 C+0 HETATM 60 C UNK 0 4.315 1.094 -1.317 0.00 0.00 C+0 HETATM 61 C UNK 0 5.707 1.687 -1.217 0.00 0.00 C+0 HETATM 62 C UNK 0 6.581 1.042 -0.202 0.00 0.00 C+0 HETATM 63 C UNK 0 6.869 -0.405 -0.399 0.00 0.00 C+0 HETATM 64 C UNK 0 7.578 -0.686 -1.710 0.00 0.00 C+0 HETATM 65 C UNK 0 7.853 -2.179 -1.861 0.00 0.00 C+0 HETATM 66 C UNK 0 8.707 -2.725 -0.776 0.00 0.00 C+0 HETATM 67 C UNK 0 10.057 -2.157 -0.603 0.00 0.00 C+0 HETATM 68 C UNK 0 11.050 -2.300 -1.693 0.00 0.00 C+0 HETATM 69 C UNK 0 11.351 -3.739 -2.072 0.00 0.00 C+0 HETATM 70 C UNK 0 10.913 -1.450 -2.897 0.00 0.00 C+0 HETATM 71 O UNK 0 1.609 0.813 1.180 0.00 0.00 O+0 HETATM 72 C UNK 0 0.737 1.698 1.677 0.00 0.00 C+0 HETATM 73 O UNK 0 -0.128 1.301 2.523 0.00 0.00 O+0 HETATM 74 H UNK 0 3.829 4.146 4.396 0.00 0.00 H+0 HETATM 75 H UNK 0 2.276 3.473 5.144 0.00 0.00 H+0 HETATM 76 H UNK 0 2.233 5.080 4.330 0.00 0.00 H+0 HETATM 77 H UNK 0 2.364 2.328 3.165 0.00 0.00 H+0 HETATM 78 H UNK 0 3.117 3.640 2.230 0.00 0.00 H+0 HETATM 79 H UNK 0 1.165 5.016 2.446 0.00 0.00 H+0 HETATM 80 H UNK 0 0.466 2.731 4.256 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.041 4.457 4.335 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.968 3.368 3.296 0.00 0.00 H+0 HETATM 83 H UNK 0 1.474 3.363 0.607 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.069 2.479 0.364 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.994 5.593 1.975 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.350 7.079 0.507 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.656 7.784 1.432 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.461 8.639 -0.628 0.00 0.00 H+0 HETATM 89 H UNK 0 -0.733 6.750 -2.110 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.818 8.008 -2.661 0.00 0.00 H+0 HETATM 91 H UNK 0 -2.555 6.452 -2.407 0.00 0.00 H+0 HETATM 92 H UNK 0 -3.709 8.347 0.594 0.00 0.00 H+0 HETATM 93 H UNK 0 -3.608 9.084 -1.021 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.142 7.332 -0.804 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.977 5.537 2.868 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.203 3.820 -0.294 0.00 0.00 H+0 HETATM 97 H UNK 0 -6.704 3.537 -0.440 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.256 5.303 -0.516 0.00 0.00 H+0 HETATM 99 H UNK 0 -9.098 4.463 0.326 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.480 2.974 2.263 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.108 1.805 -0.597 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.176 2.175 -1.596 0.00 0.00 H+0 HETATM 103 H UNK 0 -7.047 0.963 -1.585 0.00 0.00 H+0 HETATM 104 H UNK 0 -6.305 -0.564 -1.122 0.00 0.00 H+0 HETATM 105 H UNK 0 -6.586 0.797 0.115 0.00 0.00 H+0 HETATM 106 H UNK 0 -5.094 0.816 -3.354 0.00 0.00 H+0 HETATM 107 H UNK 0 -3.424 0.830 -2.722 0.00 0.00 H+0 HETATM 108 H UNK 0 -4.544 -0.618 -2.389 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.844 -0.499 -1.094 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.622 -1.712 2.733 0.00 0.00 H+0 HETATM 111 H UNK 0 -5.593 -1.001 1.369 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.211 -2.220 0.139 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.170 -2.684 3.008 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.249 -4.919 2.571 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.476 -4.685 0.731 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.828 -5.007 1.799 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.618 -3.188 0.375 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.693 -1.636 1.246 0.00 0.00 H+0 HETATM 119 H UNK 0 -8.244 -3.208 2.023 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.125 -3.881 2.540 0.00 0.00 H+0 HETATM 121 H UNK 0 -1.627 -2.699 -0.715 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.495 -3.312 -2.825 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.755 -2.760 -1.698 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.576 -5.129 -1.444 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.744 -6.498 -3.531 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.156 -5.833 -3.181 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.113 -6.835 -1.931 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.153 -4.069 -4.207 0.00 0.00 H+0 HETATM 129 H UNK 0 -5.537 -3.649 -3.070 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.294 -5.341 -3.716 0.00 0.00 H+0 HETATM 131 H UNK 0 -1.327 -5.716 -0.962 0.00 0.00 H+0 HETATM 132 H UNK 0 2.127 -3.354 -1.248 0.00 0.00 H+0 HETATM 133 H UNK 0 2.644 -5.679 -0.608 0.00 0.00 H+0 HETATM 134 H UNK 0 3.035 -4.532 0.703 0.00 0.00 H+0 HETATM 135 H UNK 0 0.894 -5.090 1.813 0.00 0.00 H+0 HETATM 136 H UNK 0 0.535 -6.261 0.433 0.00 0.00 H+0 HETATM 137 H UNK 0 1.151 -7.488 3.521 0.00 0.00 H+0 HETATM 138 H UNK 0 0.040 -3.185 0.887 0.00 0.00 H+0 HETATM 139 H UNK 0 1.543 -0.972 -1.408 0.00 0.00 H+0 HETATM 140 H UNK 0 3.147 -1.141 -0.697 0.00 0.00 H+0 HETATM 141 H UNK 0 1.663 1.208 -0.881 0.00 0.00 H+0 HETATM 142 H UNK 0 4.200 0.654 0.740 0.00 0.00 H+0 HETATM 143 H UNK 0 3.576 2.257 0.302 0.00 0.00 H+0 HETATM 144 H UNK 0 4.448 0.054 -1.642 0.00 0.00 H+0 HETATM 145 H UNK 0 3.792 1.624 -2.131 0.00 0.00 H+0 HETATM 146 H UNK 0 5.681 2.770 -0.992 0.00 0.00 H+0 HETATM 147 H UNK 0 6.176 1.569 -2.218 0.00 0.00 H+0 HETATM 148 H UNK 0 6.175 1.160 0.828 0.00 0.00 H+0 HETATM 149 H UNK 0 7.549 1.589 -0.205 0.00 0.00 H+0 HETATM 150 H UNK 0 5.976 -1.008 -0.263 0.00 0.00 H+0 HETATM 151 H UNK 0 7.593 -0.701 0.396 0.00 0.00 H+0 HETATM 152 H UNK 0 8.491 -0.102 -1.805 0.00 0.00 H+0 HETATM 153 H UNK 0 6.879 -0.388 -2.525 0.00 0.00 H+0 HETATM 154 H UNK 0 8.233 -2.447 -2.856 0.00 0.00 H+0 HETATM 155 H UNK 0 6.849 -2.726 -1.771 0.00 0.00 H+0 HETATM 156 H UNK 0 8.728 -3.846 -0.925 0.00 0.00 H+0 HETATM 157 H UNK 0 8.144 -2.633 0.202 0.00 0.00 H+0 HETATM 158 H UNK 0 9.931 -1.037 -0.433 0.00 0.00 H+0 HETATM 159 H UNK 0 10.489 -2.488 0.387 0.00 0.00 H+0 HETATM 160 H UNK 0 12.055 -1.966 -1.206 0.00 0.00 H+0 HETATM 161 H UNK 0 11.710 -4.321 -1.187 0.00 0.00 H+0 HETATM 162 H UNK 0 12.197 -3.722 -2.791 0.00 0.00 H+0 HETATM 163 H UNK 0 10.502 -4.231 -2.590 0.00 0.00 H+0 HETATM 164 H UNK 0 10.261 -1.823 -3.697 0.00 0.00 H+0 HETATM 165 H UNK 0 10.672 -0.392 -2.594 0.00 0.00 H+0 HETATM 166 H UNK 0 11.955 -1.345 -3.340 0.00 0.00 H+0 CONECT 1 2 74 75 76 CONECT 2 1 3 77 78 CONECT 3 2 4 5 79 CONECT 4 3 80 81 82 CONECT 5 3 6 72 83 CONECT 6 5 7 84 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 14 85 CONECT 10 9 11 86 87 CONECT 11 10 12 13 88 CONECT 12 11 89 90 91 CONECT 13 11 92 93 94 CONECT 14 9 15 95 CONECT 15 14 16 17 CONECT 16 15 CONECT 17 15 18 22 96 CONECT 18 17 19 97 98 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 99 CONECT 22 17 23 100 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 29 101 CONECT 26 25 27 28 102 CONECT 27 26 103 104 105 CONECT 28 26 106 107 108 CONECT 29 25 30 109 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 37 110 CONECT 33 32 34 111 112 CONECT 34 33 35 36 113 CONECT 35 34 114 115 116 CONECT 36 34 117 118 119 CONECT 37 32 38 120 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 45 121 CONECT 41 40 42 122 123 CONECT 42 41 43 44 124 CONECT 43 42 125 126 127 CONECT 44 42 128 129 130 CONECT 45 40 46 131 CONECT 46 45 47 48 CONECT 47 46 CONECT 48 46 49 54 132 CONECT 49 48 50 133 134 CONECT 50 49 51 135 136 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 137 CONECT 54 48 55 138 CONECT 55 54 56 57 CONECT 56 55 CONECT 57 55 58 139 140 CONECT 58 57 59 71 141 CONECT 59 58 60 142 143 CONECT 60 59 61 144 145 CONECT 61 60 62 146 147 CONECT 62 61 63 148 149 CONECT 63 62 64 150 151 CONECT 64 63 65 152 153 CONECT 65 64 66 154 155 CONECT 66 65 67 156 157 CONECT 67 66 68 158 159 CONECT 68 67 69 70 160 CONECT 69 68 161 162 163 CONECT 70 68 164 165 166 CONECT 71 58 72 CONECT 72 71 73 5 CONECT 73 72 CONECT 74 1 CONECT 75 1 CONECT 76 1 CONECT 77 2 CONECT 78 2 CONECT 79 3 CONECT 80 4 CONECT 81 4 CONECT 82 4 CONECT 83 5 CONECT 84 6 CONECT 85 9 CONECT 86 10 CONECT 87 10 CONECT 88 11 CONECT 89 12 CONECT 90 12 CONECT 91 12 CONECT 92 13 CONECT 93 13 CONECT 94 13 CONECT 95 14 CONECT 96 17 CONECT 97 18 CONECT 98 18 CONECT 99 21 CONECT 100 22 CONECT 101 25 CONECT 102 26 CONECT 103 27 CONECT 104 27 CONECT 105 27 CONECT 106 28 CONECT 107 28 CONECT 108 28 CONECT 109 29 CONECT 110 32 CONECT 111 33 CONECT 112 33 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 35 CONECT 117 36 CONECT 118 36 CONECT 119 36 CONECT 120 37 CONECT 121 40 CONECT 122 41 CONECT 123 41 CONECT 124 42 CONECT 125 43 CONECT 126 43 CONECT 127 43 CONECT 128 44 CONECT 129 44 CONECT 130 44 CONECT 131 45 CONECT 132 48 CONECT 133 49 CONECT 134 49 CONECT 135 50 CONECT 136 50 CONECT 137 53 CONECT 138 54 CONECT 139 57 CONECT 140 57 CONECT 141 58 CONECT 142 59 CONECT 143 59 CONECT 144 60 CONECT 145 60 CONECT 146 61 CONECT 147 61 CONECT 148 62 CONECT 149 62 CONECT 150 63 CONECT 151 63 CONECT 152 64 CONECT 153 64 CONECT 154 65 CONECT 155 65 CONECT 156 66 CONECT 157 66 CONECT 158 67 CONECT 159 67 CONECT 160 68 CONECT 161 69 CONECT 162 69 CONECT 163 69 CONECT 164 70 CONECT 165 70 CONECT 166 70 MASTER 0 0 0 0 0 0 0 0 166 0 332 0 END SMILES for NP0022626 ([Ile7]-surfactin)[H]OC(=O)C([H])([H])C([H])([H])[C@]1([H])N([H])C(=O)C([H])([H])[C@@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)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])C([H])([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])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0022626 ([Ile7]-surfactin)InChI=1S/C53H93N7O13/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-42(61)54-37(23-24-43(62)63)47(66)55-38(25-31(4)5)48(67)56-39(26-32(6)7)50(69)59-45(34(10)11)52(71)58-41(29-44(64)65)49(68)57-40(27-33(8)9)51(70)60-46/h30-41,45-46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,62,63)(H,64,65)/t35-,36-,37-,38-,39+,40+,41-,45-,46-/m0/s1 3D Structure for NP0022626 ([Ile7]-surfactin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C53H93N7O13 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1036.3630 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1035.68314 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 3-[(3S,6R,9S,12S,15R,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 3-[(3S,6R,9S,12S,15R,18S,21S,25S)-3-[(2S)-butan-2-yl]-9-(carboxymethyl)-12-isopropyl-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptaazacyclopentacosan-21-yl]propanoic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)CC(CCCCCCCCCC(C)C)OC1=O)C(C)C | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C53H93N7O13/c1-13-35(12)46-53(72)73-36(22-20-18-16-14-15-17-19-21-30(2)3)28-42(61)54-37(23-24-43(62)63)47(66)55-38(25-31(4)5)48(67)56-39(26-32(6)7)50(69)59-45(34(10)11)52(71)58-41(29-44(64)65)49(68)57-40(27-33(8)9)51(70)60-46/h30-41,45-46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,67)(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,62,63)(H,64,65)/t35-,36?,37-,38-,39+,40+,41-,45-,46-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | JNNXJHQKBJBXQH-RBBWHCKKSA-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 | NPA000461 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8329363 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10153855 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
