Showing NP-Card for Lomaiviticin A (NP0003730)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:53:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:47:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003730 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Lomaiviticin A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Lomaiviticin A is found in Micromonospora. It was first documented in 2001 (PMID: 11457405). Based on a literature review very few articles have been published on (1R,2S,3R)-11-(diazyn-1-ium-1-yl)-3-[(1R,2S,3R)-11-(diazyn-1-ium-1-yl)-1-{[5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-2-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-oxido-4,9-dioxo-1H,2H,3H,4H,9H-cyclohexa[b]fluoren-3-yl]-1-{[(2S,5S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-2-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-4,9-dioxo-1H,2H,3H,4H,9H-cyclohexa[b]fluoren-6-olate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003730 (Lomaiviticin A)
Mrv1652307012117483D
178189 0 0 0 0 999 V2000
2.5164 1.3740 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 0.0528 -2.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8310 0.1108 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9645 -1.1178 -0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -2.2769 -1.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1334 -3.2644 -0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6038 -4.5005 -0.8463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7377 -4.2914 -1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -5.2534 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 -4.6273 -2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5676 -4.2101 -3.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -4.1017 -2.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1926 -4.0406 -3.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9548 -2.9321 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 0.9768 -0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5727 0.2254 0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 0.1396 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8960 0.4099 1.3377 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2715 -0.1459 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9039 -0.2119 2.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3518 -1.3981 0.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3227 -2.6205 1.0497 N 0 0 2 0 0 0 0 0 0 0 0 0
6.1505 -2.9041 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4851 -2.8153 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 -1.3337 -0.7776 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4052 -2.5773 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0850 -1.1904 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 2.1769 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 2.8407 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 4.0184 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 5.0199 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8927 4.8572 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 6.1231 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 7.1746 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 7.1501 0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 8.2980 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 8.3860 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 7.3529 2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 7.5157 3.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 6.2135 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 5.2198 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 5.2528 3.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 4.0868 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7369 2.9794 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 2.7248 2.1747 N 0 3 0 0 0 4 0 0 0 0 0 0
4.2150 2.4031 3.2630 N 0 5 0 0 0 2 0 0 0 0 0 0
0.4885 2.1549 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 2.8944 -2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 0.6616 -1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6644 -0.0160 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7661 -0.2199 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 0.2740 1.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -1.1263 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -1.0367 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -1.9956 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0387 -2.1728 0.7295 N 0 3 0 0 0 4 0 0 0 0 0 0
-6.0612 -2.5698 0.1332 N 0 5 0 0 0 2 0 0 0 0 0 0
-3.1701 -2.6732 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -3.7206 2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8276 -4.2164 2.8078 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 -4.1872 3.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 -5.2098 4.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 -5.7554 4.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1103 -5.7114 5.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8574 -5.1770 5.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5018 -4.1476 4.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 -3.6836 5.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 -3.6190 3.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 -2.5967 3.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 -2.0015 3.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 -2.1613 2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 0.1417 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0849 1.2005 0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 1.9344 0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0320 1.5322 1.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4508 2.1071 3.2187 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1924 3.2185 3.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0390 2.5543 2.9879 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4941 3.1126 4.2236 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.5298 1.9822 5.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 3.3694 3.9902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0016 3.4995 1.8351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1235 4.9042 2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9716 3.2552 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 0.1421 -1.2897 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1613 -1.0360 -2.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3993 -1.1776 -3.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 1.3014 -1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 1.8167 -2.6670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5720 2.1125 -4.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7848 2.4554 -4.9561 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3955 1.3626 -5.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 1.4846 -6.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 3.2540 -4.0468 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3809 4.1954 -4.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 3.9548 -3.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6447 4.9940 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 3.1129 -2.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 1.4123 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 2.2598 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 1.4559 -3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -0.2171 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0797 -0.6865 -3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 -2.3450 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 -3.6136 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 -2.8133 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 -5.3986 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 -5.0132 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -5.2356 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 -6.2457 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 -5.7533 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -4.6550 -3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -4.8771 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 -3.0700 -3.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -4.8905 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2841 -4.2221 -3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 1.3622 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 0.7399 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 1.5297 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 0.1195 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8796 0.6277 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9244 0.7334 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3407 -1.4110 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9636 -2.2074 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2284 -3.0845 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3375 -3.9016 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9324 -3.7968 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2271 -2.0279 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1894 -2.8695 2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5127 -0.4201 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3505 -2.5310 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -2.7085 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4987 -3.4368 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 5.4014 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 9.0914 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 9.2687 3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 5.8783 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2508 0.4486 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -1.1366 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3813 -4.8847 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 -6.5095 6.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -5.5362 6.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 -2.1430 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 0.1575 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 1.7011 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0304 2.0247 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 0.4647 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 1.3323 4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 2.9865 4.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 1.6926 2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 2.1787 5.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 1.9352 5.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 1.0769 4.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 4.3339 4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 3.3884 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 2.5693 4.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 3.3855 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5046 5.5594 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 5.3224 2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 5.0544 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 -1.9442 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -0.9951 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3826 -0.6096 -3.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 -2.2575 -3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -0.9362 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 1.3412 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 2.9729 -4.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 1.2440 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 3.1592 -5.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9129 2.4094 -7.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 1.5831 -7.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 0.6466 -7.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4168 2.5686 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 4.4292 -5.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 4.5505 -3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 5.6737 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 4.5571 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 5.6017 -3.0096 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 1 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
3 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
15 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 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
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 2 0 0 0 0
29 47 1 0 0 0 0
47 48 2 0 0 0 0
47 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
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 2 0 0 0 0
55 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
54 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
78 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
72 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
85 88 1 6 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
91 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
49 3 1 0 0 0 0
85 50 1 0 0 0 0
98 89 1 0 0 0 0
14 5 1 0 0 0 0
27 17 1 0 0 0 0
44 28 1 0 0 0 0
71 53 1 0 0 0 0
84 74 1 0 0 0 0
43 30 1 0 0 0 0
71 58 1 0 0 0 0
40 33 2 0 0 0 0
68 61 2 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
2102 1 0 0 0 0
2103 1 0 0 0 0
5104 1 6 0 0 0
6105 1 0 0 0 0
6106 1 0 0 0 0
7107 1 1 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 6 0 0 0
11112 1 0 0 0 0
12113 1 1 0 0 0
13114 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
15117 1 6 0 0 0
17118 1 6 0 0 0
18119 1 0 0 0 0
18120 1 0 0 0 0
19121 1 6 0 0 0
20122 1 0 0 0 0
21123 1 6 0 0 0
23124 1 0 0 0 0
23125 1 0 0 0 0
23126 1 0 0 0 0
24127 1 0 0 0 0
24128 1 0 0 0 0
24129 1 0 0 0 0
25130 1 6 0 0 0
26131 1 0 0 0 0
26132 1 0 0 0 0
26133 1 0 0 0 0
32134 1 0 0 0 0
36135 1 0 0 0 0
37136 1 0 0 0 0
42137 1 0 0 0 0
49138 1 6 0 0 0
50139 1 6 0 0 0
60140 1 0 0 0 0
64141 1 0 0 0 0
65142 1 0 0 0 0
70143 1 0 0 0 0
72144 1 6 0 0 0
74145 1 6 0 0 0
75146 1 0 0 0 0
75147 1 0 0 0 0
76148 1 1 0 0 0
77149 1 0 0 0 0
78150 1 6 0 0 0
80151 1 0 0 0 0
80152 1 0 0 0 0
80153 1 0 0 0 0
81154 1 0 0 0 0
81155 1 0 0 0 0
81156 1 0 0 0 0
82157 1 6 0 0 0
83158 1 0 0 0 0
83159 1 0 0 0 0
83160 1 0 0 0 0
86161 1 0 0 0 0
86162 1 0 0 0 0
87163 1 0 0 0 0
87164 1 0 0 0 0
87165 1 0 0 0 0
89166 1 6 0 0 0
90167 1 0 0 0 0
90168 1 0 0 0 0
91169 1 6 0 0 0
93170 1 0 0 0 0
93171 1 0 0 0 0
93172 1 0 0 0 0
94173 1 1 0 0 0
95174 1 0 0 0 0
96175 1 6 0 0 0
97176 1 0 0 0 0
97177 1 0 0 0 0
97178 1 0 0 0 0
M CHG 4 45 1 46 -1 56 1 57 -1
M END
3D MOL for NP0003730 (Lomaiviticin A)
RDKit 3D
178189 0 0 0 0 0 0 0 0999 V2000
2.5164 1.3740 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 0.0528 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 0.1108 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9645 -1.1178 -0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -2.2769 -1.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1334 -3.2644 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 -4.5005 -0.8463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7377 -4.2914 -1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -5.2534 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 -4.6273 -2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5676 -4.2101 -3.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -4.1017 -2.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1926 -4.0406 -3.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9548 -2.9321 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 0.9768 -0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5727 0.2254 0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 0.1396 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8960 0.4099 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2715 -0.1459 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9687 4.0184 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0380 6.1231 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0886 8.3860 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.0506 1.5297 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 0.1195 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8796 0.6277 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
2 3 1 0
3 4 1 1
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
7 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 1 0
3 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
22 23 1 0
22 24 1 0
21 25 1 0
25 26 1 0
25 27 1 0
15 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
31 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
38 40 1 0
40 41 1 0
41 42 1 0
41 43 2 0
43 44 1 0
44 45 2 0
45 46 2 0
29 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
51 52 2 0
51 53 1 0
53 54 2 0
54 55 1 0
55 56 2 0
56 57 2 0
55 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
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62 64 1 0
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69 70 1 0
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54 72 1 0
72 73 1 0
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74 75 1 0
75 76 1 0
76 77 1 0
76 78 1 0
78 79 1 0
79 80 1 0
79 81 1 0
78 82 1 0
82 83 1 0
82 84 1 0
72 85 1 0
85 86 1 0
86 87 1 0
85 88 1 6
88 89 1 0
89 90 1 0
90 91 1 0
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92 93 1 0
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96 97 1 0
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49 3 1 0
85 50 1 0
98 89 1 0
14 5 1 0
27 17 1 0
44 28 1 0
71 53 1 0
84 74 1 0
43 30 1 0
71 58 1 0
40 33 2 0
68 61 2 0
1 99 1 0
1100 1 0
1101 1 0
2102 1 0
2103 1 0
5104 1 6
6105 1 0
6106 1 0
7107 1 1
9108 1 0
9109 1 0
9110 1 0
10111 1 6
11112 1 0
12113 1 1
13114 1 0
13115 1 0
13116 1 0
15117 1 6
17118 1 6
18119 1 0
18120 1 0
19121 1 6
20122 1 0
21123 1 6
23124 1 0
23125 1 0
23126 1 0
24127 1 0
24128 1 0
24129 1 0
25130 1 6
26131 1 0
26132 1 0
26133 1 0
32134 1 0
36135 1 0
37136 1 0
42137 1 0
49138 1 6
50139 1 6
60140 1 0
64141 1 0
65142 1 0
70143 1 0
72144 1 6
74145 1 6
75146 1 0
75147 1 0
76148 1 1
77149 1 0
78150 1 6
80151 1 0
80152 1 0
80153 1 0
81154 1 0
81155 1 0
81156 1 0
82157 1 6
83158 1 0
83159 1 0
83160 1 0
86161 1 0
86162 1 0
87163 1 0
87164 1 0
87165 1 0
89166 1 6
90167 1 0
90168 1 0
91169 1 6
93170 1 0
93171 1 0
93172 1 0
94173 1 1
95174 1 0
96175 1 6
97176 1 0
97177 1 0
97178 1 0
M CHG 4 45 1 46 -1 56 1 57 -1
M END
3D SDF for NP0003730 (Lomaiviticin A)
Mrv1652307012117483D
178189 0 0 0 0 999 V2000
2.5164 1.3740 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 0.0528 -2.4322 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8310 0.1108 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9645 -1.1178 -0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -2.2769 -1.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1334 -3.2644 -0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6038 -4.5005 -0.8463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7377 -4.2914 -1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -5.2534 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 -4.6273 -2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5676 -4.2101 -3.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -4.1017 -2.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1926 -4.0406 -3.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9548 -2.9321 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 0.9768 -0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5727 0.2254 0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 0.1396 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8960 0.4099 1.3377 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2715 -0.1459 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9039 -0.2119 2.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3518 -1.3981 0.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3227 -2.6205 1.0497 N 0 0 2 0 0 0 0 0 0 0 0 0
6.1505 -2.9041 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4851 -2.8153 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 -1.3337 -0.7776 C 0 0 1 0 0 0 0 0 0 0 0 0
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5.0850 -1.1904 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 2.1769 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 2.8407 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 4.0184 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 5.0199 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8927 4.8572 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 6.1231 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 7.1746 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0886 8.3860 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 7.3529 2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0175 6.2135 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 5.2198 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 5.2528 3.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 4.0868 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7369 2.9794 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 2.7248 2.1747 N 0 3 0 0 0 4 0 0 0 0 0 0
4.2150 2.4031 3.2630 N 0 5 0 0 0 2 0 0 0 0 0 0
0.4885 2.1549 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4778 0.6616 -1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1103 -5.7114 5.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5018 -4.1476 4.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6626 -3.6836 5.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3404 -3.6190 3.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9669 -2.5967 3.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2300 -2.0015 3.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9106 -2.1613 2.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1454 0.1417 -0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0849 1.2005 0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2382 1.9344 0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0320 1.5322 1.9622 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4508 2.1071 3.2187 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1924 3.2185 3.6468 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0390 2.5543 2.9879 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4941 3.1126 4.2236 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.5298 1.9822 5.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9716 3.2552 0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 0.1421 -1.2897 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1613 -1.0360 -2.2688 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3993 -1.1776 -3.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9926 1.3014 -1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0067 1.8167 -2.6670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5720 2.1125 -4.1158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7848 2.4554 -4.9561 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3955 1.3626 -5.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 1.4846 -6.9106 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 3.2540 -4.0468 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3809 4.1954 -4.8290 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 3.9548 -3.0309 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6447 4.9940 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2768 3.1129 -2.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 1.4123 -3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6519 2.2598 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6012 1.4559 -3.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -0.2171 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0797 -0.6865 -3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1861 -2.3450 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9377 -3.6136 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 -2.8133 0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7615 -5.3986 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 -5.0132 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4768 -5.2356 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3003 -6.2457 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4418 -5.7533 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3268 -4.6550 -3.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 -4.8771 -1.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 -3.0700 -3.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7038 -4.8905 -4.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2841 -4.2221 -3.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 1.3622 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 0.7399 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 1.5297 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4740 0.1195 2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8796 0.6277 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9244 0.7334 2.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3407 -1.4110 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9636 -2.2074 2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2284 -3.0845 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3375 -3.9016 2.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9324 -3.7968 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2271 -2.0279 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1894 -2.8695 2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5127 -0.4201 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3505 -2.5310 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5648 -2.7085 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4987 -3.4368 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6144 5.4014 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 9.0914 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 9.2687 3.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1550 5.8783 3.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2508 0.4486 -2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4241 -1.1366 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3813 -4.8847 3.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 -6.5095 6.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -5.5362 6.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0161 -2.1430 3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 0.1575 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 1.7011 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0304 2.0247 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2109 0.4647 2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4189 1.3323 4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6306 2.9865 4.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3798 1.6926 2.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6904 2.1787 5.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 1.9352 5.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2538 1.0769 4.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7620 4.3339 4.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 3.3884 2.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4246 2.5693 4.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0088 3.3855 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5046 5.5594 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 5.3224 2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8887 5.0544 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0316 -1.9442 -1.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2426 -0.9951 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3826 -0.6096 -3.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5407 -2.2575 -3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -0.9362 -2.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9768 1.3412 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 2.9729 -4.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0061 1.2440 -4.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4288 3.1592 -5.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9129 2.4094 -7.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3137 1.5831 -7.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9082 0.6466 -7.3957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4168 2.5686 -3.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 4.4292 -5.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0712 4.5505 -3.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 5.6737 -1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 4.5571 -1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1984 5.6017 -3.0096 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 1 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
7 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
3 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
21 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
15 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
36 37 2 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
41 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 2 0 0 0 0
45 46 2 0 0 0 0
29 47 1 0 0 0 0
47 48 2 0 0 0 0
47 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
53 54 2 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
56 57 2 0 0 0 0
55 58 1 0 0 0 0
58 59 2 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 2 0 0 0 0
62 64 1 0 0 0 0
64 65 2 0 0 0 0
65 66 1 0 0 0 0
66 67 2 0 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
69 70 1 0 0 0 0
69 71 2 0 0 0 0
54 72 1 0 0 0 0
72 73 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
76 78 1 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
79 81 1 0 0 0 0
78 82 1 0 0 0 0
82 83 1 0 0 0 0
82 84 1 0 0 0 0
72 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
85 88 1 6 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
90 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
91 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
96 98 1 0 0 0 0
49 3 1 0 0 0 0
85 50 1 0 0 0 0
98 89 1 0 0 0 0
14 5 1 0 0 0 0
27 17 1 0 0 0 0
44 28 1 0 0 0 0
71 53 1 0 0 0 0
84 74 1 0 0 0 0
43 30 1 0 0 0 0
71 58 1 0 0 0 0
40 33 2 0 0 0 0
68 61 2 0 0 0 0
1 99 1 0 0 0 0
1100 1 0 0 0 0
1101 1 0 0 0 0
2102 1 0 0 0 0
2103 1 0 0 0 0
5104 1 6 0 0 0
6105 1 0 0 0 0
6106 1 0 0 0 0
7107 1 1 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
9110 1 0 0 0 0
10111 1 6 0 0 0
11112 1 0 0 0 0
12113 1 1 0 0 0
13114 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
15117 1 6 0 0 0
17118 1 6 0 0 0
18119 1 0 0 0 0
18120 1 0 0 0 0
19121 1 6 0 0 0
20122 1 0 0 0 0
21123 1 6 0 0 0
23124 1 0 0 0 0
23125 1 0 0 0 0
23126 1 0 0 0 0
24127 1 0 0 0 0
24128 1 0 0 0 0
24129 1 0 0 0 0
25130 1 6 0 0 0
26131 1 0 0 0 0
26132 1 0 0 0 0
26133 1 0 0 0 0
32134 1 0 0 0 0
36135 1 0 0 0 0
37136 1 0 0 0 0
42137 1 0 0 0 0
49138 1 6 0 0 0
50139 1 6 0 0 0
60140 1 0 0 0 0
64141 1 0 0 0 0
65142 1 0 0 0 0
70143 1 0 0 0 0
72144 1 6 0 0 0
74145 1 6 0 0 0
75146 1 0 0 0 0
75147 1 0 0 0 0
76148 1 1 0 0 0
77149 1 0 0 0 0
78150 1 6 0 0 0
80151 1 0 0 0 0
80152 1 0 0 0 0
80153 1 0 0 0 0
81154 1 0 0 0 0
81155 1 0 0 0 0
81156 1 0 0 0 0
82157 1 6 0 0 0
83158 1 0 0 0 0
83159 1 0 0 0 0
83160 1 0 0 0 0
86161 1 0 0 0 0
86162 1 0 0 0 0
87163 1 0 0 0 0
87164 1 0 0 0 0
87165 1 0 0 0 0
89166 1 6 0 0 0
90167 1 0 0 0 0
90168 1 0 0 0 0
91169 1 6 0 0 0
93170 1 0 0 0 0
93171 1 0 0 0 0
93172 1 0 0 0 0
94173 1 1 0 0 0
95174 1 0 0 0 0
96175 1 6 0 0 0
97176 1 0 0 0 0
97177 1 0 0 0 0
97178 1 0 0 0 0
M CHG 4 45 1 46 -1 56 1 57 -1
M END
> <DATABASE_ID>
NP0003730
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(=[N+]=[N-])C3=C(C2=C(O[H])C2=C1C(=O)C([H])=C([H])C2=O)C(=O)[C@]([H])([C@@]1([H])C(=O)C2=C(C(=[N+]=[N-])C4=C(O[H])C5=C(C(=O)C([H])=C([H])C5=O)C(O[H])=C24)[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C2([H])[H])[C@]1(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@](O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])(C([H])([H])C([H])([H])[H])[C@]3([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H80N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-18,23-26,31-38,51-52,55-58,65-66,79-86H,13-14,19-22H2,1-12H3/t23-,24+,25-,26-,31-,32+,33-,34-,35+,36+,37-,38-,51+,52+,55+,56-,57+,58-,65-,66-,67+,68+/m1/s1
> <INCHI_KEY>
IGTJAVXLXLMFRG-JGBUZTLDSA-N
> <FORMULA>
C68H80N6O24
> <MOLECULAR_WEIGHT>
1365.406
> <EXACT_MASS>
1364.52239748
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
178
> <JCHEM_AVERAGE_POLARIZABILITY>
137.00417273082192
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S)-1-{[(2S,4R,5R,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S)-1-{[(2S,4S,5S,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-4,6,9-trioxo-1H,2H,3H,4H,6H,9H,11H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-1H,2H,3H,4H,6H,9H,11H-cyclohexa[b]fluorene-4,6,9-trione
> <ALOGPS_LOGP>
2.82
> <JCHEM_LOGP>
0.5657044023223642
> <ALOGPS_LOGS>
-2.92
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
2
> <JCHEM_PKA>
6.505497836286176
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.91937605835575
> <JCHEM_PKA_STRONGEST_BASIC>
8.106051845172782
> <JCHEM_POLAR_SURFACE_AREA>
397.1800000000001
> <JCHEM_REFRACTIVITY>
340.98300000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1-{[(2S,4R,5R,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S)-1-{[(2S,4S,5S,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-4,6,9-trioxo-1H,3H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-1H,3H-cyclohexa[b]fluorene-4,6,9-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003730 (Lomaiviticin A)
RDKit 3D
178189 0 0 0 0 0 0 0 0999 V2000
2.5164 1.3740 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5816 0.0528 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 0.1108 -1.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9645 -1.1178 -0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6858 -2.2769 -1.1218 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1334 -3.2644 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6038 -4.5005 -0.8463 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7377 -4.2914 -1.1188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5506 -5.2534 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3389 -4.6273 -2.1574 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5676 -4.2101 -3.2485 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7281 -4.1017 -2.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1926 -4.0406 -3.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9548 -2.9321 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8005 0.9768 -0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5727 0.2254 0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 0.1396 0.2707 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8960 0.4099 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2715 -0.1459 1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9039 -0.2119 2.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3518 -1.3981 0.3198 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3227 -2.6205 1.0497 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 -2.9041 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4851 -2.8153 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3118 -1.3337 -0.7776 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4052 -2.5773 -1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0850 -1.1904 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2970 2.1769 0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 2.8407 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9687 4.0184 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 5.0199 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8927 4.8572 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0380 6.1231 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8666 7.1746 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 7.1501 0.0879 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8547 8.2980 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0886 8.3860 2.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0059 7.3529 2.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8467 7.5157 3.8184 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0175 6.2135 2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9519 5.2198 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9058 5.2528 3.2463 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9220 4.0868 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7369 2.9794 1.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7008 2.7248 2.1747 N 0 0 0 0 0 4 0 0 0 0 0 0
4.2150 2.4031 3.2630 N 0 0 0 0 0 2 0 0 0 0 0 0
0.4885 2.1549 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 2.8944 -2.1245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 0.6616 -1.2335 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6644 -0.0160 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7661 -0.2199 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0609 0.2740 1.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8388 -1.1263 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0392 -1.0367 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8754 -1.9956 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0387 -2.1728 0.7295 N 0 0 0 0 0 4 0 0 0 0 0 0
-6.0612 -2.5698 0.1332 N 0 0 0 0 0 2 0 0 0 0 0 0
-3.1701 -2.6732 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5650 -3.7206 2.9452 C 0 0 0 0 0 0 0 0 0 0 0 0
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1101 1 0
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50139 1 6
60140 1 0
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70143 1 0
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97177 1 0
97178 1 0
M CHG 4 45 1 46 -1 56 1 57 -1
M END
PDB for NP0003730 (Lomaiviticin A)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 2.516 1.374 -3.142 0.00 0.00 C+0 HETATM 2 C UNK 0 2.582 0.053 -2.432 0.00 0.00 C+0 HETATM 3 C UNK 0 1.831 0.111 -1.048 0.00 0.00 C+0 HETATM 4 O UNK 0 1.964 -1.118 -0.538 0.00 0.00 O+0 HETATM 5 C UNK 0 1.686 -2.277 -1.122 0.00 0.00 C+0 HETATM 6 C UNK 0 1.133 -3.264 -0.140 0.00 0.00 C+0 HETATM 7 C UNK 0 0.604 -4.500 -0.846 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.738 -4.291 -1.119 0.00 0.00 O+0 HETATM 9 C UNK 0 -1.551 -5.253 -0.521 0.00 0.00 C+0 HETATM 10 C UNK 0 1.339 -4.627 -2.157 0.00 0.00 C+0 HETATM 11 O UNK 0 0.568 -4.210 -3.248 0.00 0.00 O+0 HETATM 12 C UNK 0 2.728 -4.102 -2.147 0.00 0.00 C+0 HETATM 13 C UNK 0 3.193 -4.041 -3.606 0.00 0.00 C+0 HETATM 14 O UNK 0 2.955 -2.932 -1.486 0.00 0.00 O+0 HETATM 15 C UNK 0 2.801 0.977 -0.233 0.00 0.00 C+0 HETATM 16 O UNK 0 3.573 0.225 0.646 0.00 0.00 O+0 HETATM 17 C UNK 0 4.911 0.140 0.271 0.00 0.00 C+0 HETATM 18 C UNK 0 5.896 0.410 1.338 0.00 0.00 C+0 HETATM 19 C UNK 0 7.271 -0.146 1.098 0.00 0.00 C+0 HETATM 20 O UNK 0 7.904 -0.212 2.349 0.00 0.00 O+0 HETATM 21 C UNK 0 7.352 -1.398 0.320 0.00 0.00 C+0 HETATM 22 N UNK 0 7.323 -2.620 1.050 0.00 0.00 N+0 HETATM 23 C UNK 0 6.151 -2.904 1.801 0.00 0.00 C+0 HETATM 24 C UNK 0 8.485 -2.815 1.885 0.00 0.00 C+0 HETATM 25 C UNK 0 6.312 -1.334 -0.778 0.00 0.00 C+0 HETATM 26 C UNK 0 6.405 -2.577 -1.592 0.00 0.00 C+0 HETATM 27 O UNK 0 5.085 -1.190 -0.148 0.00 0.00 O+0 HETATM 28 C UNK 0 2.297 2.177 0.375 0.00 0.00 C+0 HETATM 29 C UNK 0 1.187 2.841 -0.170 0.00 0.00 C+0 HETATM 30 C UNK 0 0.969 4.018 0.509 0.00 0.00 C+0 HETATM 31 C UNK 0 0.011 5.020 0.299 0.00 0.00 C+0 HETATM 32 O UNK 0 -0.893 4.857 -0.685 0.00 0.00 O+0 HETATM 33 C UNK 0 0.038 6.123 1.107 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.867 7.175 0.969 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.765 7.150 0.088 0.00 0.00 O+0 HETATM 36 C UNK 0 -0.855 8.298 1.763 0.00 0.00 C+0 HETATM 37 C UNK 0 0.089 8.386 2.732 0.00 0.00 C+0 HETATM 38 C UNK 0 1.006 7.353 2.896 0.00 0.00 C+0 HETATM 39 O UNK 0 1.847 7.516 3.818 0.00 0.00 O+0 HETATM 40 C UNK 0 1.018 6.213 2.113 0.00 0.00 C+0 HETATM 41 C UNK 0 1.952 5.220 2.306 0.00 0.00 C+0 HETATM 42 O UNK 0 2.906 5.253 3.246 0.00 0.00 O+0 HETATM 43 C UNK 0 1.922 4.087 1.473 0.00 0.00 C+0 HETATM 44 C UNK 0 2.737 2.979 1.411 0.00 0.00 C+0 HETATM 45 N UNK 0 3.701 2.725 2.175 0.00 0.00 N+1 HETATM 46 N UNK 0 4.215 2.403 3.263 0.00 0.00 N-1 HETATM 47 C UNK 0 0.489 2.155 -1.269 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.023 2.894 -2.124 0.00 0.00 O+0 HETATM 49 C UNK 0 0.478 0.662 -1.234 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.664 -0.016 -0.617 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.766 -0.220 0.824 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.061 0.274 1.685 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.839 -1.126 1.267 0.00 0.00 C+0 HETATM 54 C UNK 0 -3.039 -1.037 0.616 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.875 -1.996 1.122 0.00 0.00 C+0 HETATM 56 N UNK 0 -5.039 -2.173 0.730 0.00 0.00 N+1 HETATM 57 N UNK 0 -6.061 -2.570 0.133 0.00 0.00 N-1 HETATM 58 C UNK 0 -3.170 -2.673 2.105 0.00 0.00 C+0 HETATM 59 C UNK 0 -3.565 -3.721 2.945 0.00 0.00 C+0 HETATM 60 O UNK 0 -4.828 -4.216 2.808 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.629 -4.187 3.873 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.987 -5.210 4.722 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.117 -5.755 4.700 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.110 -5.711 5.669 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.857 -5.177 5.764 0.00 0.00 C+0 HETATM 66 C UNK 0 -0.502 -4.148 4.906 0.00 0.00 C+0 HETATM 67 O UNK 0 0.663 -3.684 5.027 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.340 -3.619 3.950 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.967 -2.597 3.121 0.00 0.00 C+0 HETATM 70 O UNK 0 0.230 -2.002 3.126 0.00 0.00 O+0 HETATM 71 C UNK 0 -1.911 -2.161 2.221 0.00 0.00 C+0 HETATM 72 C UNK 0 -3.145 0.142 -0.327 0.00 0.00 C+0 HETATM 73 O UNK 0 -3.085 1.200 0.583 0.00 0.00 O+0 HETATM 74 C UNK 0 -4.238 1.934 0.700 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.032 1.532 1.962 0.00 0.00 C+0 HETATM 76 C UNK 0 -4.451 2.107 3.219 0.00 0.00 C+0 HETATM 77 O UNK 0 -5.192 3.219 3.647 0.00 0.00 O+0 HETATM 78 C UNK 0 -3.039 2.554 2.988 0.00 0.00 C+0 HETATM 79 N UNK 0 -2.494 3.113 4.224 0.00 0.00 N+0 HETATM 80 C UNK 0 -2.530 1.982 5.175 0.00 0.00 C+0 HETATM 81 C UNK 0 -1.085 3.369 3.990 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.002 3.499 1.835 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.123 4.904 2.318 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.972 3.255 0.853 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.040 0.142 -1.290 0.00 0.00 C+0 HETATM 86 C UNK 0 -2.161 -1.036 -2.269 0.00 0.00 C+0 HETATM 87 C UNK 0 -3.399 -1.178 -3.019 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.993 1.301 -1.989 0.00 0.00 O+0 HETATM 89 C UNK 0 -3.007 1.817 -2.667 0.00 0.00 C+0 HETATM 90 C UNK 0 -2.572 2.112 -4.116 0.00 0.00 C+0 HETATM 91 C UNK 0 -3.785 2.455 -4.956 0.00 0.00 C+0 HETATM 92 O UNK 0 -4.396 1.363 -5.510 0.00 0.00 O+0 HETATM 93 C UNK 0 -4.369 1.485 -6.911 0.00 0.00 C+0 HETATM 94 C UNK 0 -4.714 3.254 -4.047 0.00 0.00 C+0 HETATM 95 O UNK 0 -5.381 4.195 -4.829 0.00 0.00 O+0 HETATM 96 C UNK 0 -3.854 3.955 -3.031 0.00 0.00 C+0 HETATM 97 C UNK 0 -4.645 4.994 -2.251 0.00 0.00 C+0 HETATM 98 O UNK 0 -3.277 3.113 -2.115 0.00 0.00 O+0 HETATM 99 H UNK 0 3.355 1.412 -3.908 0.00 0.00 H+0 HETATM 100 H UNK 0 2.652 2.260 -2.533 0.00 0.00 H+0 HETATM 101 H UNK 0 1.601 1.456 -3.770 0.00 0.00 H+0 HETATM 102 H UNK 0 3.622 -0.217 -2.278 0.00 0.00 H+0 HETATM 103 H UNK 0 2.080 -0.687 -3.082 0.00 0.00 H+0 HETATM 104 H UNK 0 1.186 -2.345 -2.074 0.00 0.00 H+0 HETATM 105 H UNK 0 1.938 -3.614 0.575 0.00 0.00 H+0 HETATM 106 H UNK 0 0.377 -2.813 0.517 0.00 0.00 H+0 HETATM 107 H UNK 0 0.762 -5.399 -0.199 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.596 -5.013 -0.784 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.477 -5.236 0.583 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.300 -6.246 -0.926 0.00 0.00 H+0 HETATM 111 H UNK 0 1.442 -5.753 -2.311 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.327 -4.655 -3.106 0.00 0.00 H+0 HETATM 113 H UNK 0 3.388 -4.877 -1.686 0.00 0.00 H+0 HETATM 114 H UNK 0 2.882 -3.070 -3.991 0.00 0.00 H+0 HETATM 115 H UNK 0 2.704 -4.891 -4.121 0.00 0.00 H+0 HETATM 116 H UNK 0 4.284 -4.222 -3.676 0.00 0.00 H+0 HETATM 117 H UNK 0 3.600 1.362 -0.977 0.00 0.00 H+0 HETATM 118 H UNK 0 5.108 0.740 -0.665 0.00 0.00 H+0 HETATM 119 H UNK 0 6.051 1.530 1.377 0.00 0.00 H+0 HETATM 120 H UNK 0 5.474 0.120 2.303 0.00 0.00 H+0 HETATM 121 H UNK 0 7.880 0.628 0.539 0.00 0.00 H+0 HETATM 122 H UNK 0 7.924 0.733 2.667 0.00 0.00 H+0 HETATM 123 H UNK 0 8.341 -1.411 -0.238 0.00 0.00 H+0 HETATM 124 H UNK 0 5.964 -2.207 2.654 0.00 0.00 H+0 HETATM 125 H UNK 0 5.228 -3.084 1.203 0.00 0.00 H+0 HETATM 126 H UNK 0 6.338 -3.902 2.302 0.00 0.00 H+0 HETATM 127 H UNK 0 8.932 -3.797 1.640 0.00 0.00 H+0 HETATM 128 H UNK 0 9.227 -2.028 1.707 0.00 0.00 H+0 HETATM 129 H UNK 0 8.189 -2.869 2.967 0.00 0.00 H+0 HETATM 130 H UNK 0 6.513 -0.420 -1.377 0.00 0.00 H+0 HETATM 131 H UNK 0 7.351 -2.531 -2.177 0.00 0.00 H+0 HETATM 132 H UNK 0 5.565 -2.708 -2.305 0.00 0.00 H+0 HETATM 133 H UNK 0 6.499 -3.437 -0.897 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.614 5.401 -0.992 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.585 9.091 1.611 0.00 0.00 H+0 HETATM 136 H UNK 0 0.108 9.269 3.365 0.00 0.00 H+0 HETATM 137 H UNK 0 3.155 5.878 3.930 0.00 0.00 H+0 HETATM 138 H UNK 0 0.251 0.449 -2.352 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.424 -1.137 -0.945 0.00 0.00 H+0 HETATM 140 H UNK 0 -5.381 -4.885 3.193 0.00 0.00 H+0 HETATM 141 H UNK 0 -2.371 -6.510 6.340 0.00 0.00 H+0 HETATM 142 H UNK 0 -0.144 -5.536 6.486 0.00 0.00 H+0 HETATM 143 H UNK 0 1.016 -2.143 3.657 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.159 0.158 -0.788 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.910 1.701 -0.136 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.030 2.025 1.806 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.211 0.465 2.028 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.419 1.332 4.029 0.00 0.00 H+0 HETATM 149 H UNK 0 -5.631 2.986 4.524 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.380 1.693 2.752 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.690 2.179 5.895 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.474 1.935 5.722 0.00 0.00 H+0 HETATM 153 H UNK 0 -2.254 1.077 4.624 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.762 4.334 4.437 0.00 0.00 H+0 HETATM 155 H UNK 0 -0.798 3.388 2.925 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.425 2.569 4.438 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.009 3.385 1.322 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.505 5.559 1.487 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.188 5.322 2.764 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.889 5.054 3.126 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.032 -1.944 -1.615 0.00 0.00 H+0 HETATM 162 H UNK 0 -1.243 -0.995 -2.888 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.383 -0.610 -3.958 0.00 0.00 H+0 HETATM 164 H UNK 0 -3.541 -2.257 -3.383 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.337 -0.936 -2.488 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.977 1.341 -2.706 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.871 2.973 -4.053 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.006 1.244 -4.464 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.429 3.159 -5.743 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.913 2.409 -7.176 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.314 1.583 -7.268 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.908 0.647 -7.396 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.417 2.569 -3.556 0.00 0.00 H+0 HETATM 174 H UNK 0 -4.746 4.429 -5.575 0.00 0.00 H+0 HETATM 175 H UNK 0 -3.071 4.551 -3.587 0.00 0.00 H+0 HETATM 176 H UNK 0 -3.914 5.674 -1.768 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.329 4.557 -1.520 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.198 5.602 -3.010 0.00 0.00 H+0 CONECT 1 2 99 100 101 CONECT 2 1 3 102 103 CONECT 3 2 4 15 49 CONECT 4 3 5 CONECT 5 4 6 14 104 CONECT 6 5 7 105 106 CONECT 7 6 8 10 107 CONECT 8 7 9 CONECT 9 8 108 109 110 CONECT 10 7 11 12 111 CONECT 11 10 112 CONECT 12 10 13 14 113 CONECT 13 12 114 115 116 CONECT 14 12 5 CONECT 15 3 16 28 117 CONECT 16 15 17 CONECT 17 16 18 27 118 CONECT 18 17 19 119 120 CONECT 19 18 20 21 121 CONECT 20 19 122 CONECT 21 19 22 25 123 CONECT 22 21 23 24 CONECT 23 22 124 125 126 CONECT 24 22 127 128 129 CONECT 25 21 26 27 130 CONECT 26 25 131 132 133 CONECT 27 25 17 CONECT 28 15 29 44 CONECT 29 28 30 47 CONECT 30 29 31 43 CONECT 31 30 32 33 CONECT 32 31 134 CONECT 33 31 34 40 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 135 CONECT 37 36 38 136 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 41 33 CONECT 41 40 42 43 CONECT 42 41 137 CONECT 43 41 44 30 CONECT 44 43 45 28 CONECT 45 44 46 CONECT 46 45 CONECT 47 29 48 49 CONECT 48 47 CONECT 49 47 50 3 138 CONECT 50 49 51 85 139 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 54 71 CONECT 54 53 55 72 CONECT 55 54 56 58 CONECT 56 55 57 CONECT 57 56 CONECT 58 55 59 71 CONECT 59 58 60 61 CONECT 60 59 140 CONECT 61 59 62 68 CONECT 62 61 63 64 CONECT 63 62 CONECT 64 62 65 141 CONECT 65 64 66 142 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 61 CONECT 69 68 70 71 CONECT 70 69 143 CONECT 71 69 53 58 CONECT 72 54 73 85 144 CONECT 73 72 74 CONECT 74 73 75 84 145 CONECT 75 74 76 146 147 CONECT 76 75 77 78 148 CONECT 77 76 149 CONECT 78 76 79 82 150 CONECT 79 78 80 81 CONECT 80 79 151 152 153 CONECT 81 79 154 155 156 CONECT 82 78 83 84 157 CONECT 83 82 158 159 160 CONECT 84 82 74 CONECT 85 72 86 88 50 CONECT 86 85 87 161 162 CONECT 87 86 163 164 165 CONECT 88 85 89 CONECT 89 88 90 98 166 CONECT 90 89 91 167 168 CONECT 91 90 92 94 169 CONECT 92 91 93 CONECT 93 92 170 171 172 CONECT 94 91 95 96 173 CONECT 95 94 174 CONECT 96 94 97 98 175 CONECT 97 96 176 177 178 CONECT 98 96 89 CONECT 99 1 CONECT 100 1 CONECT 101 1 CONECT 102 2 CONECT 103 2 CONECT 104 5 CONECT 105 6 CONECT 106 6 CONECT 107 7 CONECT 108 9 CONECT 109 9 CONECT 110 9 CONECT 111 10 CONECT 112 11 CONECT 113 12 CONECT 114 13 CONECT 115 13 CONECT 116 13 CONECT 117 15 CONECT 118 17 CONECT 119 18 CONECT 120 18 CONECT 121 19 CONECT 122 20 CONECT 123 21 CONECT 124 23 CONECT 125 23 CONECT 126 23 CONECT 127 24 CONECT 128 24 CONECT 129 24 CONECT 130 25 CONECT 131 26 CONECT 132 26 CONECT 133 26 CONECT 134 32 CONECT 135 36 CONECT 136 37 CONECT 137 42 CONECT 138 49 CONECT 139 50 CONECT 140 60 CONECT 141 64 CONECT 142 65 CONECT 143 70 CONECT 144 72 CONECT 145 74 CONECT 146 75 CONECT 147 75 CONECT 148 76 CONECT 149 77 CONECT 150 78 CONECT 151 80 CONECT 152 80 CONECT 153 80 CONECT 154 81 CONECT 155 81 CONECT 156 81 CONECT 157 82 CONECT 158 83 CONECT 159 83 CONECT 160 83 CONECT 161 86 CONECT 162 86 CONECT 163 87 CONECT 164 87 CONECT 165 87 CONECT 166 89 CONECT 167 90 CONECT 168 90 CONECT 169 91 CONECT 170 93 CONECT 171 93 CONECT 172 93 CONECT 173 94 CONECT 174 95 CONECT 175 96 CONECT 176 97 CONECT 177 97 CONECT 178 97 MASTER 0 0 0 0 0 0 0 0 178 0 378 0 END SMILES for NP0003730 (Lomaiviticin A)[H]OC1=C2C(=[N+]=[N-])C3=C(C2=C(O[H])C2=C1C(=O)C([H])=C([H])C2=O)C(=O)[C@]([H])([C@@]1([H])C(=O)C2=C(C(=[N+]=[N-])C4=C(O[H])C5=C(C(=O)C([H])=C([H])C5=O)C(O[H])=C24)[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C2([H])[H])[C@]1(O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@](O[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C1([H])[H])(C([H])([H])C([H])([H])[H])[C@]3([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C1([H])[H] INCHI for NP0003730 (Lomaiviticin A)InChI=1S/C68H80N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-18,23-26,31-38,51-52,55-58,65-66,79-86H,13-14,19-22H2,1-12H3/t23-,24+,25-,26-,31-,32+,33-,34-,35+,36+,37-,38-,51+,52+,55+,56-,57+,58-,65-,66-,67+,68+/m1/s1 3D Structure for NP0003730 (Lomaiviticin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C68H80N6O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1365.4060 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1364.52240 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S)-1-{[(2S,4R,5R,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S)-1-{[(2S,4S,5S,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-4,6,9-trioxo-1H,2H,3H,4H,6H,9H,11H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-1H,2H,3H,4H,6H,9H,11H-cyclohexa[b]fluorene-4,6,9-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S)-1-{[(2S,4R,5R,6R)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-[(1R,2S)-1-{[(2S,4S,5S,6S)-5-(dimethylamino)-4-hydroxy-6-methyloxan-2-yl]oxy}-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-4,6,9-trioxo-1H,3H-cyclohexa[b]fluoren-3-yl]-2-ethyl-5,10-dihydroxy-2-{[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-11-(-lambda4,-lambda2-diazynylidene)-1H,3H-cyclohexa[b]fluorene-4,6,9-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@@]1(OC2CC(OC)C(O)C(C)O2)[C@H](OC2CC(O)C(C(C)O2)N(C)C)C2=C(C3=C(C2=[N+]=[N-])C(O)=C2C(=O)C=CC(=O)C2=C3O)C(=O)[C@@H]1[C@H]1C(=O)C2=C([C@@H](O[C@H]3CC(O)[C@@H](C(C)O3)N(C)C)[C@@]1(CC)OC1CC(OC)C(O)C(C)O1)C(=[N+]=[N-])C1=C2C(O)=C2C(=O)C=CC(=O)C2=C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H80N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-18,23-26,31-38,51-52,55-58,65-66,79-86H,13-14,19-22H2,1-12H3/t23?,24?,25?,26?,31?,32?,33?,34?,35-,36?,37?,38?,51-,52-,55+,56?,57?,58?,65+,66+,67-,68-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IGTJAVXLXLMFRG-JGBUZTLDSA-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 | NPA006818 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445400 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139585023 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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