Showing NP-Card for Arthrofactin (NP0022927)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:04:44 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022927 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Arthrofactin | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Arthrofactin is found in Arthrobacter sp. It was first documented in 1993 (PMID: 8407822). Based on a literature review very few articles have been published on Arthrofactin. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022927 (Arthrofactin)
Mrv1652307042108123D
206206 0 0 0 0 999 V2000
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84200 1 0 0 0 0
84201 1 0 0 0 0
87202 1 0 0 0 0
88203 1 1 0 0 0
89204 1 0 0 0 0
89205 1 0 0 0 0
92206 1 0 0 0 0
M END
3D MOL for NP0022927 (Arthrofactin)
RDKit 3D
206206 0 0 0 0 0 0 0 0999 V2000
9.1765 -3.7361 3.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5126 -3.9423 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6603 -2.6016 1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3599 -1.8146 1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4858 -0.4767 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 0.3072 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -0.4346 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 0.2910 0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7588 -0.6207 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5526 -1.7913 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 -1.5274 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 -3.1309 0.4744 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 -3.7136 -0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0071 -5.0369 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5440 -4.9059 -1.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1158 -6.3101 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 -4.0468 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 -3.6361 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 -2.4179 -0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -4.6094 -1.2257 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 -5.7893 -0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5615 -6.9651 -1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2896 -8.2251 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 -8.1623 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 -9.4434 -1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 -5.4727 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -5.3643 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -5.2584 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 -5.9603 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1472 -7.3875 0.7385 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9503 -8.3915 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5819 -7.7230 1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0732 -5.1955 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 -5.4602 2.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9738 -4.2460 0.7895 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9104 -4.3469 -0.2847 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8620 -5.4938 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8821 -5.6874 -1.1115 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.2665 -6.1512 -2.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6147 -3.0827 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6575 -2.9004 -1.9010 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8301 -1.0480 1.0227 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5997 -1.2700 2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8022 -1.8297 3.1911 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9759 -0.9268 3.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1604 -3.2237 2.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 -0.2744 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5291 -0.5758 1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6476 0.6840 -0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3455 1.9453 -0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6906 1.7876 -1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3576 3.0165 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4303 2.6893 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5092 2.4658 1.3577 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 3.5851 1.2304 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 4.8326 0.7344 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9275 5.5589 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4185 6.8821 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1495 7.8992 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4046 7.4261 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 4.6103 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 3.4884 -0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 5.4894 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 6.1707 1.4138 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8613 5.2892 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3556 6.0644 3.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 6.8552 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 7.9481 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 6.4485 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7964 5.0928 0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8284 5.0492 1.1492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6145 3.7979 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 6.3146 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 6.1200 2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 4.6519 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 3.6959 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 5.0490 -2.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 4.9596 -2.1893 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9667 6.1933 -2.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4983 7.4882 -2.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4787 6.2264 -3.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1698 6.2973 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8579 3.8023 -3.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 3.6149 -4.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 2.9778 -3.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 2.0003 -2.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8554 1.6056 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7662 2.7664 -2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3649 3.0483 -1.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 3.5602 -3.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 2.3539 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 3.4113 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7172 1.5848 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8270 -4.3977 4.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1048 -4.0146 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3074 -2.6891 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6918 -4.4812 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4208 -4.5386 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4856 -2.0638 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9577 -2.8030 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5748 -2.4222 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1009 -1.7282 2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3480 0.0408 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7753 -0.6426 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9645 0.3923 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3115 1.3439 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 -0.8685 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9166 -1.3493 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 0.2649 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 -0.9871 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 -0.0664 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -3.7931 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 -3.0118 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -5.5028 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 -5.6993 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9283 -4.5982 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1248 -6.2214 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0889 -6.9284 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 -6.8094 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 -2.9829 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2314 -4.1940 -2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 -4.4632 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 -4.5465 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -5.9204 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 -6.8285 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 -7.1085 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -10.2725 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 -4.1642 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 -5.8768 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 -7.5532 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3258 -9.2131 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 -7.9634 -1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9241 -8.8883 -0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 -6.9628 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -3.2994 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2961 -4.7228 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2252 -6.4208 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7120 -6.8802 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5202 -0.2088 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6531 -1.7192 2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.5505 -1.1926 2.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7285 -1.0976 3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7633 0.1492 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2227 -3.7344 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.1221 3.2942 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8255 6.9098 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 4.9575 2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 4.3661 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 6.3349 3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 7.1211 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0482 4.4216 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 5.1264 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 3.4542 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7002 3.9715 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 2.9747 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 7.1920 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 6.5389 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1928 5.5968 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6027 5.6029 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 7.1089 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 5.4862 -3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 4.8537 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 6.1336 -4.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 8.2524 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 7.4084 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.8388 5.4435 -3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.0275 5.5846 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6151 7.3040 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 6.0247 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6299 3.0708 -3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 1.0074 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 1.1825 -3.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2559 0.8583 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3481 3.1166 -4.3424 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
9 10 1 0
10 11 2 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
13 18 1 0
18 19 2 0
18 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 2 0
23 25 1 0
21 26 1 0
26 27 2 0
26 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
30 32 1 0
29 33 1 0
33 34 2 0
33 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 0
36 41 1 0
41 42 2 0
41 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
46 48 1 0
44 49 1 0
49 50 2 0
49 51 1 0
51 52 1 0
52 53 1 0
53 54 1 0
52 55 1 0
55 56 2 0
55 57 1 0
57 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
60 62 1 0
58 63 1 0
63 64 2 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
66 69 1 0
69 70 2 0
69 71 1 0
71 72 1 0
72 73 1 0
73 74 1 0
73 75 1 0
75 76 1 0
72 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
83 84 1 0
80 85 1 0
85 86 2 0
85 87 1 0
87 88 1 0
88 89 1 0
89 90 1 0
90 91 2 0
90 92 1 0
88 93 1 0
93 94 2 0
93 95 1 0
95 8 1 0
1 96 1 0
1 97 1 0
1 98 1 0
2 99 1 0
2100 1 0
3101 1 0
3102 1 0
4103 1 0
4104 1 0
5105 1 0
5106 1 0
6107 1 0
6108 1 0
7109 1 0
7110 1 0
8111 1 1
9112 1 0
9113 1 0
12114 1 0
13115 1 6
14116 1 0
14117 1 0
15118 1 1
16119 1 0
16120 1 0
16121 1 0
17122 1 0
17123 1 0
17124 1 0
20125 1 0
21126 1 1
22127 1 0
22128 1 0
25129 1 0
28130 1 0
29131 1 6
30132 1 1
31133 1 0
31134 1 0
31135 1 0
32136 1 0
35137 1 0
36138 1 6
37139 1 0
37140 1 0
38141 1 6
39142 1 0
39143 1 0
39144 1 0
40145 1 0
40146 1 0
40147 1 0
43148 1 0
44149 1 1
45150 1 0
45151 1 0
46152 1 1
47153 1 0
47154 1 0
47155 1 0
48156 1 0
48157 1 0
48158 1 0
51159 1 0
52160 1 6
53161 1 0
53162 1 0
54163 1 0
57164 1 0
58165 1 1
59166 1 0
59167 1 0
60168 1 6
61169 1 0
61170 1 0
61171 1 0
62172 1 0
62173 1 0
62174 1 0
65175 1 0
66176 1 1
67177 1 0
67178 1 0
68179 1 0
71180 1 0
72181 1 1
73182 1 1
74183 1 0
74184 1 0
74185 1 0
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75187 1 0
76188 1 0
76189 1 0
76190 1 0
79191 1 0
80192 1 1
81193 1 6
82194 1 0
82195 1 0
82196 1 0
83197 1 0
83198 1 0
84199 1 0
84200 1 0
84201 1 0
87202 1 0
88203 1 1
89204 1 0
89205 1 0
92206 1 0
M END
3D SDF for NP0022927 (Arthrofactin)
Mrv1652307042108123D
206206 0 0 0 0 999 V2000
9.1765 -3.7361 3.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5126 -3.9423 2.4055 C 0 0 2 0 0 0 0 0 0 0 0 0
9.6603 -2.6016 1.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3599 -1.8146 1.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4858 -0.4767 1.1306 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2190 0.3072 1.2457 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0831 -0.4346 0.5939 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7723 0.2910 0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7588 -0.6207 -0.0677 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5526 -1.7913 0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 -1.5274 2.0269 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7332 -3.1309 0.4744 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3703 -3.7136 -0.8034 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0071 -5.0369 -1.0386 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5440 -4.9059 -1.0343 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1158 -6.3101 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 -4.0468 -2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 -3.6361 -0.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4670 -2.4179 -0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9760 -4.6094 -1.2257 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 -5.7893 -0.3843 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5615 -6.9651 -1.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2896 -8.2251 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1867 -8.1623 0.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 -9.4434 -1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 -5.4727 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -5.3643 1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -5.2584 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0836 -5.9603 0.3814 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1472 -7.3875 0.7385 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9503 -8.3915 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5819 -7.7230 1.9797 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5158 3.5851 1.2304 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 4.8326 0.7344 C 0 0 2 0 0 0 0 0 0 0 0 0
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-5.4185 6.8821 -0.7005 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1495 7.8992 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4046 7.4261 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 4.6103 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 3.4884 -0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5655 5.4894 0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0393 6.1707 1.4138 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8613 5.2892 2.6139 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3556 6.0644 3.6553 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7647 6.8552 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5669 7.9481 1.7324 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2062 6.4485 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7964 5.0928 0.1050 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8284 5.0492 1.1492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6145 3.7979 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 6.3146 1.2508 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7034 6.1200 2.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0783 4.6519 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 3.6959 -1.6573 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 5.0490 -2.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4721 4.9596 -2.1893 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9667 6.1933 -2.9709 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4983 7.4882 -2.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4787 6.2264 -3.0597 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1698 6.2973 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8579 3.8023 -3.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 3.6149 -4.0304 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 2.9778 -3.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 2.0003 -2.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8554 1.6056 -2.4177 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7662 2.7664 -2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3649 3.0483 -1.3221 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9875 3.5602 -3.4967 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3852 2.3539 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 3.4113 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7172 1.5848 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8270 -4.3977 4.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1048 -4.0146 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3074 -2.6891 4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6918 -4.4812 1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4208 -4.5386 2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4856 -2.0638 2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9577 -2.8030 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5748 -2.4222 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1009 -1.7282 2.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3480 0.0408 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7753 -0.6426 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9645 0.3923 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3115 1.3439 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3337 -0.8685 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9166 -1.3493 1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4353 0.2649 1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2276 -0.9871 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 -0.0664 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1656 -3.7931 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8725 -3.0118 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -5.5028 -1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8111 -5.6993 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9283 -4.5982 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1248 -6.2214 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0889 -6.9284 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4364 -6.8094 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0788 -2.9829 -1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2314 -4.1940 -2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9362 -4.4632 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3976 -4.5465 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5470 -5.9204 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 -6.8285 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 -7.1085 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5037 -10.2725 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0890 -4.1642 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 -5.8768 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2939 -7.5532 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2301 -6.9628 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9740 -3.2994 1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.7285 -1.0976 3.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7633 0.1492 3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2227 -3.7344 2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9097 -3.2457 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5842 -3.6998 3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0284 0.4657 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 2.6414 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5576 1.4565 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3343 1.0309 -0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5492 3.2993 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1221 3.2942 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8446 5.5230 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2271 4.9234 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8418 5.8341 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 6.6651 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1152 7.4886 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9372 8.7078 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1487 8.3986 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3817 7.6134 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9714 8.3609 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5173 6.7062 -2.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8255 6.9098 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8793 4.9575 2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3122 4.3661 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 6.3349 3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5781 7.1211 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0482 4.4216 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 5.1264 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 3.4542 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7002 3.9715 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1535 2.9747 0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0768 7.1920 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2318 6.5389 0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1928 5.5968 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6027 5.6029 2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 7.1089 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6513 5.4862 -3.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9056 4.8537 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5837 6.1336 -4.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 8.2524 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5689 7.4084 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2718 7.9655 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8388 5.4435 -3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7061 7.1977 -3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0275 5.5846 -1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6151 7.3040 -1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 6.0247 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6299 3.0708 -3.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 1.0074 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9042 1.1825 -3.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2559 0.8583 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3481 3.1166 -4.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
13 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
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29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
29 33 1 0 0 0 0
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38 40 1 0 0 0 0
36 41 1 0 0 0 0
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43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
44 49 1 0 0 0 0
49 50 2 0 0 0 0
49 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
52 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
60 62 1 0 0 0 0
58 63 1 0 0 0 0
63 64 2 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
66 69 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
73 75 1 0 0 0 0
75 76 1 0 0 0 0
72 77 1 0 0 0 0
77 78 2 0 0 0 0
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79 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
83 84 1 0 0 0 0
80 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 2 0 0 0 0
90 92 1 0 0 0 0
88 93 1 0 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
95 8 1 0 0 0 0
1 96 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
2 99 1 0 0 0 0
2100 1 0 0 0 0
3101 1 0 0 0 0
3102 1 0 0 0 0
4103 1 0 0 0 0
4104 1 0 0 0 0
5105 1 0 0 0 0
5106 1 0 0 0 0
6107 1 0 0 0 0
6108 1 0 0 0 0
7109 1 0 0 0 0
7110 1 0 0 0 0
8111 1 1 0 0 0
9112 1 0 0 0 0
9113 1 0 0 0 0
12114 1 0 0 0 0
13115 1 6 0 0 0
14116 1 0 0 0 0
14117 1 0 0 0 0
15118 1 1 0 0 0
16119 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
17122 1 0 0 0 0
17123 1 0 0 0 0
17124 1 0 0 0 0
20125 1 0 0 0 0
21126 1 1 0 0 0
22127 1 0 0 0 0
22128 1 0 0 0 0
25129 1 0 0 0 0
28130 1 0 0 0 0
29131 1 6 0 0 0
30132 1 1 0 0 0
31133 1 0 0 0 0
31134 1 0 0 0 0
31135 1 0 0 0 0
32136 1 0 0 0 0
35137 1 0 0 0 0
36138 1 6 0 0 0
37139 1 0 0 0 0
37140 1 0 0 0 0
38141 1 6 0 0 0
39142 1 0 0 0 0
39143 1 0 0 0 0
39144 1 0 0 0 0
40145 1 0 0 0 0
40146 1 0 0 0 0
40147 1 0 0 0 0
43148 1 0 0 0 0
44149 1 1 0 0 0
45150 1 0 0 0 0
45151 1 0 0 0 0
46152 1 1 0 0 0
47153 1 0 0 0 0
47154 1 0 0 0 0
47155 1 0 0 0 0
48156 1 0 0 0 0
48157 1 0 0 0 0
48158 1 0 0 0 0
51159 1 0 0 0 0
52160 1 6 0 0 0
53161 1 0 0 0 0
53162 1 0 0 0 0
54163 1 0 0 0 0
57164 1 0 0 0 0
58165 1 1 0 0 0
59166 1 0 0 0 0
59167 1 0 0 0 0
60168 1 6 0 0 0
61169 1 0 0 0 0
61170 1 0 0 0 0
61171 1 0 0 0 0
62172 1 0 0 0 0
62173 1 0 0 0 0
62174 1 0 0 0 0
65175 1 0 0 0 0
66176 1 1 0 0 0
67177 1 0 0 0 0
67178 1 0 0 0 0
68179 1 0 0 0 0
71180 1 0 0 0 0
72181 1 1 0 0 0
73182 1 1 0 0 0
74183 1 0 0 0 0
74184 1 0 0 0 0
74185 1 0 0 0 0
75186 1 0 0 0 0
75187 1 0 0 0 0
76188 1 0 0 0 0
76189 1 0 0 0 0
76190 1 0 0 0 0
79191 1 0 0 0 0
80192 1 1 0 0 0
81193 1 6 0 0 0
82194 1 0 0 0 0
82195 1 0 0 0 0
82196 1 0 0 0 0
83197 1 0 0 0 0
83198 1 0 0 0 0
84199 1 0 0 0 0
84200 1 0 0 0 0
84201 1 0 0 0 0
87202 1 0 0 0 0
88203 1 1 0 0 0
89204 1 0 0 0 0
89205 1 0 0 0 0
92206 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022927
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([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])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])C(=O)C([H])([H])[C@]([H])(OC1=O)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([H])([H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])[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])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/t36-,37-,38+,39+,40-,41-,42+,43-,44+,45-,46-,47-,51+,52+,53-/m0/s1
> <INCHI_KEY>
HXMCERBOSXQYRH-UHFFFAOYSA-N
> <FORMULA>
C64H111N11O20
> <MOLECULAR_WEIGHT>
1354.649
> <EXACT_MASS>
1353.800685018
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
206
> <JCHEM_AVERAGE_POLARIZABILITY>
144.7560629170565
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6R,9R,12S,15R,18S,21S,24S,27S,30R,33S,37R)-6,9-bis[(2S)-butan-2-yl]-3-(carboxymethyl)-37-heptyl-27-[(1R)-1-hydroxyethyl]-12,18-bis(hydroxymethyl)-15,21,24,33-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34-undecaazacycloheptatriacontan-30-yl]acetic acid
> <ALOGPS_LOGP>
1.01
> <JCHEM_LOGP>
0.79391157733334
> <ALOGPS_LOGS>
-4.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.419527443915601
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8159843460007954
> <JCHEM_POLAR_SURFACE_AREA>
481.6899999999999
> <JCHEM_REFRACTIVITY>
340.7806000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.51e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6R,9R,12S,15R,18S,21S,24S,27S,30R,33S,37R)-6,9-bis[(2S)-butan-2-yl]-3-(carboxymethyl)-37-heptyl-27-[(1R)-1-hydroxyethyl]-12,18-bis(hydroxymethyl)-15,21,24,33-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34-undecaazacycloheptatriacontan-30-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022927 (Arthrofactin)
RDKit 3D
206206 0 0 0 0 0 0 0 0999 V2000
9.1765 -3.7361 3.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5126 -3.9423 2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4858 -0.4767 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2190 0.3072 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0831 -0.4346 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7723 0.2910 0.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.9530 2.9778 -3.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4051 2.0003 -2.0720 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8554 1.6056 -2.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7662 2.7664 -2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0258 3.4113 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7172 1.5848 0.2344 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.9645 0.3923 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3115 1.3439 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
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92206 1 0
M END
PDB for NP0022927 (Arthrofactin)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 9.177 -3.736 3.886 0.00 0.00 C+0 HETATM 2 C UNK 0 9.513 -3.942 2.406 0.00 0.00 C+0 HETATM 3 C UNK 0 9.660 -2.602 1.710 0.00 0.00 C+0 HETATM 4 C UNK 0 8.360 -1.815 1.807 0.00 0.00 C+0 HETATM 5 C UNK 0 8.486 -0.477 1.131 0.00 0.00 C+0 HETATM 6 C UNK 0 7.219 0.307 1.246 0.00 0.00 C+0 HETATM 7 C UNK 0 6.083 -0.435 0.594 0.00 0.00 C+0 HETATM 8 C UNK 0 4.772 0.291 0.643 0.00 0.00 C+0 HETATM 9 C UNK 0 3.759 -0.621 -0.068 0.00 0.00 C+0 HETATM 10 C UNK 0 3.553 -1.791 0.833 0.00 0.00 C+0 HETATM 11 O UNK 0 3.181 -1.527 2.027 0.00 0.00 O+0 HETATM 12 N UNK 0 3.733 -3.131 0.474 0.00 0.00 N+0 HETATM 13 C UNK 0 3.370 -3.714 -0.803 0.00 0.00 C+0 HETATM 14 C UNK 0 4.007 -5.037 -1.039 0.00 0.00 C+0 HETATM 15 C UNK 0 5.544 -4.906 -1.034 0.00 0.00 C+0 HETATM 16 C UNK 0 6.116 -6.310 -1.279 0.00 0.00 C+0 HETATM 17 C UNK 0 6.005 -4.047 -2.194 0.00 0.00 C+0 HETATM 18 C UNK 0 1.915 -3.636 -0.970 0.00 0.00 C+0 HETATM 19 O UNK 0 1.467 -2.418 -0.850 0.00 0.00 O+0 HETATM 20 N UNK 0 0.976 -4.609 -1.226 0.00 0.00 N+0 HETATM 21 C UNK 0 0.638 -5.789 -0.384 0.00 0.00 C+0 HETATM 22 C UNK 0 0.562 -6.965 -1.271 0.00 0.00 C+0 HETATM 23 C UNK 0 0.290 -8.225 -0.556 0.00 0.00 C+0 HETATM 24 O UNK 0 0.187 -8.162 0.710 0.00 0.00 O+0 HETATM 25 O UNK 0 0.145 -9.443 -1.194 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.498 -5.473 0.492 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.079 -5.364 1.746 0.00 0.00 O+0 HETATM 28 N UNK 0 -1.841 -5.258 0.352 0.00 0.00 N+0 HETATM 29 C UNK 0 -3.084 -5.960 0.381 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.147 -7.388 0.739 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.950 -8.392 -0.342 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.582 -7.723 1.980 0.00 0.00 O+0 HETATM 33 C UNK 0 -4.073 -5.196 1.268 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.051 -5.460 2.501 0.00 0.00 O+0 HETATM 35 N UNK 0 -4.974 -4.246 0.790 0.00 0.00 N+0 HETATM 36 C UNK 0 -5.910 -4.347 -0.285 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.862 -5.494 -0.031 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.882 -5.687 -1.111 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.753 -6.874 -0.668 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.266 -6.151 -2.425 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.615 -3.083 -0.599 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.657 -2.900 -1.901 0.00 0.00 O+0 HETATM 43 N UNK 0 -7.209 -2.107 0.163 0.00 0.00 N+0 HETATM 44 C UNK 0 -6.830 -1.048 1.023 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.600 -1.270 2.457 0.00 0.00 C+0 HETATM 46 C UNK 0 -7.802 -1.830 3.191 0.00 0.00 C+0 HETATM 47 C UNK 0 -8.976 -0.927 3.072 0.00 0.00 C+0 HETATM 48 C UNK 0 -8.160 -3.224 2.824 0.00 0.00 C+0 HETATM 49 C UNK 0 -5.638 -0.274 0.495 0.00 0.00 C+0 HETATM 50 O UNK 0 -4.529 -0.576 1.060 0.00 0.00 O+0 HETATM 51 N UNK 0 -5.648 0.684 -0.503 0.00 0.00 N+0 HETATM 52 C UNK 0 -6.346 1.945 -0.585 0.00 0.00 C+0 HETATM 53 C UNK 0 -7.691 1.788 -1.263 0.00 0.00 C+0 HETATM 54 O UNK 0 -8.358 3.017 -1.341 0.00 0.00 O+0 HETATM 55 C UNK 0 -6.430 2.689 0.680 0.00 0.00 C+0 HETATM 56 O UNK 0 -7.509 2.466 1.358 0.00 0.00 O+0 HETATM 57 N UNK 0 -5.516 3.585 1.230 0.00 0.00 N+0 HETATM 58 C UNK 0 -5.013 4.833 0.734 0.00 0.00 C+0 HETATM 59 C UNK 0 -5.928 5.559 -0.188 0.00 0.00 C+0 HETATM 60 C UNK 0 -5.418 6.882 -0.701 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.149 7.899 0.365 0.00 0.00 C+0 HETATM 62 C UNK 0 -6.405 7.426 -1.732 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.642 4.610 0.194 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.417 3.488 -0.389 0.00 0.00 O+0 HETATM 65 N UNK 0 -2.566 5.489 0.250 0.00 0.00 N+0 HETATM 66 C UNK 0 -2.039 6.171 1.414 0.00 0.00 C+0 HETATM 67 C UNK 0 -1.861 5.289 2.614 0.00 0.00 C+0 HETATM 68 O UNK 0 -1.356 6.064 3.655 0.00 0.00 O+0 HETATM 69 C UNK 0 -0.765 6.855 1.084 0.00 0.00 C+0 HETATM 70 O UNK 0 -0.567 7.948 1.732 0.00 0.00 O+0 HETATM 71 N UNK 0 0.206 6.449 0.177 0.00 0.00 N+0 HETATM 72 C UNK 0 0.796 5.093 0.105 0.00 0.00 C+0 HETATM 73 C UNK 0 1.828 5.049 1.149 0.00 0.00 C+0 HETATM 74 C UNK 0 2.615 3.798 1.311 0.00 0.00 C+0 HETATM 75 C UNK 0 2.696 6.315 1.251 0.00 0.00 C+0 HETATM 76 C UNK 0 3.703 6.120 2.375 0.00 0.00 C+0 HETATM 77 C UNK 0 1.078 4.652 -1.246 0.00 0.00 C+0 HETATM 78 O UNK 0 0.301 3.696 -1.657 0.00 0.00 O+0 HETATM 79 N UNK 0 2.018 5.049 -2.203 0.00 0.00 N+0 HETATM 80 C UNK 0 3.472 4.960 -2.189 0.00 0.00 C+0 HETATM 81 C UNK 0 3.967 6.193 -2.971 0.00 0.00 C+0 HETATM 82 C UNK 0 3.498 7.488 -2.365 0.00 0.00 C+0 HETATM 83 C UNK 0 5.479 6.226 -3.060 0.00 0.00 C+0 HETATM 84 C UNK 0 6.170 6.297 -1.738 0.00 0.00 C+0 HETATM 85 C UNK 0 3.858 3.802 -3.088 0.00 0.00 C+0 HETATM 86 O UNK 0 3.000 3.615 -4.030 0.00 0.00 O+0 HETATM 87 N UNK 0 4.953 2.978 -3.022 0.00 0.00 N+0 HETATM 88 C UNK 0 5.405 2.000 -2.072 0.00 0.00 C+0 HETATM 89 C UNK 0 6.855 1.606 -2.418 0.00 0.00 C+0 HETATM 90 C UNK 0 7.766 2.766 -2.387 0.00 0.00 C+0 HETATM 91 O UNK 0 8.365 3.048 -1.322 0.00 0.00 O+0 HETATM 92 O UNK 0 7.987 3.560 -3.497 0.00 0.00 O+0 HETATM 93 C UNK 0 5.385 2.354 -0.657 0.00 0.00 C+0 HETATM 94 O UNK 0 6.026 3.411 -0.323 0.00 0.00 O+0 HETATM 95 O UNK 0 4.717 1.585 0.234 0.00 0.00 O+0 HETATM 96 H UNK 0 9.827 -4.398 4.513 0.00 0.00 H+0 HETATM 97 H UNK 0 8.105 -4.015 4.069 0.00 0.00 H+0 HETATM 98 H UNK 0 9.307 -2.689 4.192 0.00 0.00 H+0 HETATM 99 H UNK 0 8.692 -4.481 1.902 0.00 0.00 H+0 HETATM 100 H UNK 0 10.421 -4.539 2.318 0.00 0.00 H+0 HETATM 101 H UNK 0 10.486 -2.064 2.220 0.00 0.00 H+0 HETATM 102 H UNK 0 9.958 -2.803 0.681 0.00 0.00 H+0 HETATM 103 H UNK 0 7.575 -2.422 1.304 0.00 0.00 H+0 HETATM 104 H UNK 0 8.101 -1.728 2.859 0.00 0.00 H+0 HETATM 105 H UNK 0 9.348 0.041 1.641 0.00 0.00 H+0 HETATM 106 H UNK 0 8.775 -0.643 0.052 0.00 0.00 H+0 HETATM 107 H UNK 0 6.965 0.392 2.351 0.00 0.00 H+0 HETATM 108 H UNK 0 7.311 1.344 0.896 0.00 0.00 H+0 HETATM 109 H UNK 0 6.334 -0.869 -0.389 0.00 0.00 H+0 HETATM 110 H UNK 0 5.917 -1.349 1.245 0.00 0.00 H+0 HETATM 111 H UNK 0 4.435 0.265 1.728 0.00 0.00 H+0 HETATM 112 H UNK 0 4.228 -0.987 -0.984 0.00 0.00 H+0 HETATM 113 H UNK 0 2.821 -0.066 -0.238 0.00 0.00 H+0 HETATM 114 H UNK 0 4.166 -3.793 1.179 0.00 0.00 H+0 HETATM 115 H UNK 0 3.873 -3.012 -1.558 0.00 0.00 H+0 HETATM 116 H UNK 0 3.751 -5.503 -2.000 0.00 0.00 H+0 HETATM 117 H UNK 0 3.811 -5.699 -0.155 0.00 0.00 H+0 HETATM 118 H UNK 0 5.928 -4.598 -0.067 0.00 0.00 H+0 HETATM 119 H UNK 0 7.125 -6.221 -1.688 0.00 0.00 H+0 HETATM 120 H UNK 0 6.089 -6.928 -0.361 0.00 0.00 H+0 HETATM 121 H UNK 0 5.436 -6.809 -2.009 0.00 0.00 H+0 HETATM 122 H UNK 0 6.079 -2.983 -1.921 0.00 0.00 H+0 HETATM 123 H UNK 0 5.231 -4.194 -2.999 0.00 0.00 H+0 HETATM 124 H UNK 0 6.936 -4.463 -2.588 0.00 0.00 H+0 HETATM 125 H UNK 0 0.398 -4.547 -2.109 0.00 0.00 H+0 HETATM 126 H UNK 0 1.547 -5.920 0.257 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.074 -6.829 -2.172 0.00 0.00 H+0 HETATM 128 H UNK 0 1.598 -7.109 -1.714 0.00 0.00 H+0 HETATM 129 H UNK 0 0.504 -10.273 -0.703 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.089 -4.164 0.201 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.611 -5.877 -0.637 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.294 -7.553 1.019 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.326 -9.213 0.090 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.485 -7.963 -1.267 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.924 -8.888 -0.608 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.230 -6.963 2.466 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.974 -3.299 1.280 0.00 0.00 H+0 HETATM 138 H UNK 0 -5.296 -4.723 -1.168 0.00 0.00 H+0 HETATM 139 H UNK 0 -6.225 -6.421 -0.022 0.00 0.00 H+0 HETATM 140 H UNK 0 -7.374 -5.477 0.927 0.00 0.00 H+0 HETATM 141 H UNK 0 -8.587 -4.841 -1.246 0.00 0.00 H+0 HETATM 142 H UNK 0 -9.712 -6.880 -1.250 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.214 -7.823 -0.712 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.058 -6.624 0.381 0.00 0.00 H+0 HETATM 145 H UNK 0 -6.484 -6.893 -2.170 0.00 0.00 H+0 HETATM 146 H UNK 0 -8.089 -6.698 -2.972 0.00 0.00 H+0 HETATM 147 H UNK 0 -6.941 -5.343 -3.077 0.00 0.00 H+0 HETATM 148 H UNK 0 -8.312 -2.138 0.072 0.00 0.00 H+0 HETATM 149 H UNK 0 -7.654 -0.244 0.979 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.520 -0.209 2.910 0.00 0.00 H+0 HETATM 151 H UNK 0 -5.653 -1.719 2.772 0.00 0.00 H+0 HETATM 152 H UNK 0 -7.522 -1.792 4.308 0.00 0.00 H+0 HETATM 153 H UNK 0 -9.550 -1.193 2.144 0.00 0.00 H+0 HETATM 154 H UNK 0 -9.729 -1.098 3.898 0.00 0.00 H+0 HETATM 155 H UNK 0 -8.763 0.149 3.069 0.00 0.00 H+0 HETATM 156 H UNK 0 -7.223 -3.734 2.519 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.910 -3.246 2.034 0.00 0.00 H+0 HETATM 158 H UNK 0 -8.584 -3.700 3.741 0.00 0.00 H+0 HETATM 159 H UNK 0 -5.028 0.466 -1.368 0.00 0.00 H+0 HETATM 160 H UNK 0 -5.774 2.641 -1.296 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.558 1.456 -2.334 0.00 0.00 H+0 HETATM 162 H UNK 0 -8.334 1.031 -0.800 0.00 0.00 H+0 HETATM 163 H UNK 0 -8.549 3.299 -2.248 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.122 3.294 2.195 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.845 5.523 1.619 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.227 4.923 -1.040 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.842 5.834 0.432 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.444 6.665 -1.229 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.115 7.489 1.391 0.00 0.00 H+0 HETATM 170 H UNK 0 -5.937 8.708 0.363 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.149 8.399 0.198 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.382 7.613 -1.242 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.971 8.361 -2.135 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.517 6.706 -2.580 0.00 0.00 H+0 HETATM 175 H UNK 0 -2.073 5.673 -0.687 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.825 6.910 1.706 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.879 4.957 2.993 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.312 4.366 2.458 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.433 6.335 3.401 0.00 0.00 H+0 HETATM 180 H UNK 0 0.578 7.121 -0.528 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.048 4.422 0.495 0.00 0.00 H+0 HETATM 182 H UNK 0 1.237 5.126 2.134 0.00 0.00 H+0 HETATM 183 H UNK 0 2.692 3.454 2.387 0.00 0.00 H+0 HETATM 184 H UNK 0 3.700 3.971 1.034 0.00 0.00 H+0 HETATM 185 H UNK 0 2.154 2.975 0.764 0.00 0.00 H+0 HETATM 186 H UNK 0 2.077 7.192 1.518 0.00 0.00 H+0 HETATM 187 H UNK 0 3.232 6.539 0.328 0.00 0.00 H+0 HETATM 188 H UNK 0 3.193 5.597 3.233 0.00 0.00 H+0 HETATM 189 H UNK 0 4.603 5.603 2.017 0.00 0.00 H+0 HETATM 190 H UNK 0 4.006 7.109 2.765 0.00 0.00 H+0 HETATM 191 H UNK 0 1.651 5.486 -3.117 0.00 0.00 H+0 HETATM 192 H UNK 0 3.906 4.854 -1.215 0.00 0.00 H+0 HETATM 193 H UNK 0 3.584 6.134 -4.010 0.00 0.00 H+0 HETATM 194 H UNK 0 3.274 8.252 -3.173 0.00 0.00 H+0 HETATM 195 H UNK 0 2.569 7.408 -1.789 0.00 0.00 H+0 HETATM 196 H UNK 0 4.272 7.965 -1.728 0.00 0.00 H+0 HETATM 197 H UNK 0 5.839 5.444 -3.722 0.00 0.00 H+0 HETATM 198 H UNK 0 5.706 7.198 -3.592 0.00 0.00 H+0 HETATM 199 H UNK 0 7.027 5.585 -1.751 0.00 0.00 H+0 HETATM 200 H UNK 0 6.615 7.304 -1.513 0.00 0.00 H+0 HETATM 201 H UNK 0 5.528 6.025 -0.872 0.00 0.00 H+0 HETATM 202 H UNK 0 5.630 3.071 -3.876 0.00 0.00 H+0 HETATM 203 H UNK 0 4.850 1.007 -2.237 0.00 0.00 H+0 HETATM 204 H UNK 0 6.904 1.183 -3.442 0.00 0.00 H+0 HETATM 205 H UNK 0 7.256 0.858 -1.735 0.00 0.00 H+0 HETATM 206 H UNK 0 8.348 3.117 -4.342 0.00 0.00 H+0 CONECT 1 2 96 97 98 CONECT 2 1 3 99 100 CONECT 3 2 4 101 102 CONECT 4 3 5 103 104 CONECT 5 4 6 105 106 CONECT 6 5 7 107 108 CONECT 7 6 8 109 110 CONECT 8 7 9 95 111 CONECT 9 8 10 112 113 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 114 CONECT 13 12 14 18 115 CONECT 14 13 15 116 117 CONECT 15 14 16 17 118 CONECT 16 15 119 120 121 CONECT 17 15 122 123 124 CONECT 18 13 19 20 CONECT 19 18 CONECT 20 18 21 125 CONECT 21 20 22 26 126 CONECT 22 21 23 127 128 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 129 CONECT 26 21 27 28 CONECT 27 26 CONECT 28 26 29 130 CONECT 29 28 30 33 131 CONECT 30 29 31 32 132 CONECT 31 30 133 134 135 CONECT 32 30 136 CONECT 33 29 34 35 CONECT 34 33 CONECT 35 33 36 137 CONECT 36 35 37 41 138 CONECT 37 36 38 139 140 CONECT 38 37 39 40 141 CONECT 39 38 142 143 144 CONECT 40 38 145 146 147 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 148 CONECT 44 43 45 49 149 CONECT 45 44 46 150 151 CONECT 46 45 47 48 152 CONECT 47 46 153 154 155 CONECT 48 46 156 157 158 CONECT 49 44 50 51 CONECT 50 49 CONECT 51 49 52 159 CONECT 52 51 53 55 160 CONECT 53 52 54 161 162 CONECT 54 53 163 CONECT 55 52 56 57 CONECT 56 55 CONECT 57 55 58 164 CONECT 58 57 59 63 165 CONECT 59 58 60 166 167 CONECT 60 59 61 62 168 CONECT 61 60 169 170 171 CONECT 62 60 172 173 174 CONECT 63 58 64 65 CONECT 64 63 CONECT 65 63 66 175 CONECT 66 65 67 69 176 CONECT 67 66 68 177 178 CONECT 68 67 179 CONECT 69 66 70 71 CONECT 70 69 CONECT 71 69 72 180 CONECT 72 71 73 77 181 CONECT 73 72 74 75 182 CONECT 74 73 183 184 185 CONECT 75 73 76 186 187 CONECT 76 75 188 189 190 CONECT 77 72 78 79 CONECT 78 77 CONECT 79 77 80 191 CONECT 80 79 81 85 192 CONECT 81 80 82 83 193 CONECT 82 81 194 195 196 CONECT 83 81 84 197 198 CONECT 84 83 199 200 201 CONECT 85 80 86 87 CONECT 86 85 CONECT 87 85 88 202 CONECT 88 87 89 93 203 CONECT 89 88 90 204 205 CONECT 90 89 91 92 CONECT 91 90 CONECT 92 90 206 CONECT 93 88 94 95 CONECT 94 93 CONECT 95 93 8 CONECT 96 1 CONECT 97 1 CONECT 98 1 CONECT 99 2 CONECT 100 2 CONECT 101 3 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 5 CONECT 106 5 CONECT 107 6 CONECT 108 6 CONECT 109 7 CONECT 110 7 CONECT 111 8 CONECT 112 9 CONECT 113 9 CONECT 114 12 CONECT 115 13 CONECT 116 14 CONECT 117 14 CONECT 118 15 CONECT 119 16 CONECT 120 16 CONECT 121 16 CONECT 122 17 CONECT 123 17 CONECT 124 17 CONECT 125 20 CONECT 126 21 CONECT 127 22 CONECT 128 22 CONECT 129 25 CONECT 130 28 CONECT 131 29 CONECT 132 30 CONECT 133 31 CONECT 134 31 CONECT 135 31 CONECT 136 32 CONECT 137 35 CONECT 138 36 CONECT 139 37 CONECT 140 37 CONECT 141 38 CONECT 142 39 CONECT 143 39 CONECT 144 39 CONECT 145 40 CONECT 146 40 CONECT 147 40 CONECT 148 43 CONECT 149 44 CONECT 150 45 CONECT 151 45 CONECT 152 46 CONECT 153 47 CONECT 154 47 CONECT 155 47 CONECT 156 48 CONECT 157 48 CONECT 158 48 CONECT 159 51 CONECT 160 52 CONECT 161 53 CONECT 162 53 CONECT 163 54 CONECT 164 57 CONECT 165 58 CONECT 166 59 CONECT 167 59 CONECT 168 60 CONECT 169 61 CONECT 170 61 CONECT 171 61 CONECT 172 62 CONECT 173 62 CONECT 174 62 CONECT 175 65 CONECT 176 66 CONECT 177 67 CONECT 178 67 CONECT 179 68 CONECT 180 71 CONECT 181 72 CONECT 182 73 CONECT 183 74 CONECT 184 74 CONECT 185 74 CONECT 186 75 CONECT 187 75 CONECT 188 76 CONECT 189 76 CONECT 190 76 CONECT 191 79 CONECT 192 80 CONECT 193 81 CONECT 194 82 CONECT 195 82 CONECT 196 82 CONECT 197 83 CONECT 198 83 CONECT 199 84 CONECT 200 84 CONECT 201 84 CONECT 202 87 CONECT 203 88 CONECT 204 89 CONECT 205 89 CONECT 206 92 MASTER 0 0 0 0 0 0 0 0 206 0 412 0 END SMILES for NP0022927 (Arthrofactin)[H]OC(=O)C([H])([H])[C@]1([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])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])C(=O)C([H])([H])[C@]([H])(OC1=O)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([H])([H])C(=O)O[H])[C@]([H])(O[H])C([H])([H])[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])O[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0022927 (Arthrofactin)InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83)/t36-,37-,38+,39+,40-,41-,42+,43-,44+,45-,46-,47-,51+,52+,53-/m0/s1 3D Structure for NP0022927 (Arthrofactin) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C64H111N11O20 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1354.6490 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1353.80069 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6R,9R,12S,15R,18S,21S,24S,27S,30R,33S,37R)-6,9-bis[(2S)-butan-2-yl]-3-(carboxymethyl)-37-heptyl-27-[(1R)-1-hydroxyethyl]-12,18-bis(hydroxymethyl)-15,21,24,33-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34-undecaazacycloheptatriacontan-30-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6R,9R,12S,15R,18S,21S,24S,27S,30R,33S,37R)-6,9-bis[(2S)-butan-2-yl]-3-(carboxymethyl)-37-heptyl-27-[(1R)-1-hydroxyethyl]-12,18-bis(hydroxymethyl)-15,21,24,33-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35-dodecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34-undecaazacycloheptatriacontan-30-yl]acetic acid | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCC1CC(=O)NC(CC(C)C)C(=O)NC(CC(O)=O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)NC(C(C)CC)C(=O)NC(CC(O)=O)C(=O)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C64H111N11O20/c1-15-18-19-20-21-22-39-27-48(79)65-40(23-32(4)5)54(84)68-44(28-49(80)81)58(88)75-53(38(14)78)63(93)69-43(26-35(10)11)55(85)66-41(24-33(6)7)56(86)71-46(30-76)59(89)67-42(25-34(8)9)57(87)72-47(31-77)60(90)73-52(37(13)17-3)62(92)74-51(36(12)16-2)61(91)70-45(29-50(82)83)64(94)95-39/h32-47,51-53,76-78H,15-31H2,1-14H3,(H,65,79)(H,66,85)(H,67,89)(H,68,84)(H,69,93)(H,70,91)(H,71,86)(H,72,87)(H,73,90)(H,74,92)(H,75,88)(H,80,81)(H,82,83) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HXMCERBOSXQYRH-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA000173 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 16388789 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 17922875 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| General References |
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