Showing NP-Card for Phenelfamycin H (NP0009745)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 19:19:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:04:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0009745 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Phenelfamycin H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-{[(2R)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dien-1-yl]-5,5-dimethyl-4-[(2-phenylacetyl)oxy]oxan-2-yl]-1-hydroxy-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propylidene]amino}-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Phenelfamycin H is found in Streptomyces albospinus. It was first documented in 2011 (PMID: 21285962). Based on a literature review very few articles have been published on (2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-{[(2R)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dien-1-yl]-5,5-dimethyl-4-[(2-phenylacetyl)oxy]oxan-2-yl]-1-hydroxy-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propylidene]amino}-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0009745 (Phenelfamycin H)
Mrv1652307012120343D
183188 0 0 0 0 999 V2000
-4.4514 2.7078 -8.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 3.2684 -7.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 2.5574 -7.9967 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5337 2.0588 -6.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 3.0496 -5.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 0.7721 -6.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 0.3838 -5.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5656 -0.8766 -4.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -1.4109 -3.6248 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3846 -0.4736 -2.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -0.8058 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -1.9952 -1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 0.3054 -0.4341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4439 0.3498 0.7732 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4520 -0.7387 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 -0.4597 2.6325 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6472 -1.3857 2.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3699 -2.7609 3.1573 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5938 -3.3615 3.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -4.5304 2.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -2.6395 4.4869 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5353 -2.3523 5.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6147 -3.3215 6.4918 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9547 -4.0353 6.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0502 -4.7401 7.8276 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7954 -5.2973 8.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8796 -6.6904 8.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3254 -3.6096 8.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2002 -4.1311 10.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 -4.1109 10.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8195 -5.5065 11.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2813 -5.3732 12.6525 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1427 -4.2929 12.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3765 -4.6239 13.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 -4.9814 13.4646 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3702 -4.7097 14.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4067 -3.8023 12.7757 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1790 -2.7132 13.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3011 -3.2321 11.8403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -2.4739 8.5303 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0629 -1.2641 7.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2827 -2.8743 7.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 -1.6058 4.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0431 -1.3696 5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -0.4078 3.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7582 0.5806 -0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8429 1.6549 0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -0.5052 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -0.2109 0.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6004 -1.4106 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6838 -1.6494 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5340 -2.8143 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6026 -3.0647 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5133 -4.2079 1.4128 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8001 -3.6937 1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 1.0266 0.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7906 0.6605 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 2.0650 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 1.6968 -1.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5116 1.7699 -2.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 2.9464 -2.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 3.9811 -2.5315 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 3.0387 -4.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6487 3.3884 -5.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 4.7043 -5.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 5.0145 -6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 3.9926 -7.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2905 2.6603 -7.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1193 2.3349 -6.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 1.0010 -1.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7695 -0.1668 -2.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 3.4005 -8.7714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0820 2.6249 -9.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 4.0121 -9.9578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9219 4.8703 -10.7731 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5309 4.8465 -12.1509 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8993 6.1284 -12.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 3.9293 -11.9352 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8960 4.7440 -11.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 4.3086 -11.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2438 5.1573 -11.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4860 4.7650 -10.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5792 5.6353 -10.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8247 5.2703 -10.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8416 6.2142 -9.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5598 7.3913 -9.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1540 5.7970 -9.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 3.1016 -10.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2828 3.4043 -7.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 1.7353 -7.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5277 2.6062 -9.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 1.6887 -8.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 4.0868 -6.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 2.8664 -5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 2.8732 -4.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6508 -0.0003 -7.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 1.1413 -4.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 -1.6640 -5.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 -2.0415 -3.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 -2.1500 -3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 0.5602 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 1.2410 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 0.4970 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 1.2696 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 0.5774 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4773 -0.8976 3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 -1.5163 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 -3.3671 2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -4.2556 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 -4.8620 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -5.3361 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 -3.6094 4.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 -4.1121 6.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 -4.8061 5.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -3.3780 6.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -5.4655 7.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 -6.8544 9.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 -7.0483 8.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2952 -7.1247 7.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 -3.2816 8.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 -3.6905 10.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 -6.2266 11.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6492 -5.8932 10.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7230 -6.3081 13.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9065 -5.4089 12.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1866 -4.9268 14.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9735 -3.6761 13.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -5.8263 13.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 -5.5054 15.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 -4.0639 12.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -3.0377 14.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -2.6133 14.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 -1.7831 13.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 -2.1824 9.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 -0.3651 8.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1047 -1.2799 8.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -1.1801 6.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -2.0027 3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 -2.3516 6.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -1.0029 6.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 -0.5984 5.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 1.2911 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 -0.1191 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3957 -2.1311 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9431 -0.9594 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2927 -3.5156 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8253 -2.3406 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6114 -4.8442 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2543 -4.8539 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7499 -2.7187 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 0.7866 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7978 -0.2964 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0643 1.4413 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1736 3.0591 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6675 2.2558 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 1.7164 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 2.7360 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2966 3.8377 -4.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0491 2.0788 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 5.5172 -5.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 6.0330 -6.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 4.1962 -8.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 1.8465 -7.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 1.2965 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 1.6938 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2071 -0.3713 -2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 4.2906 -8.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 2.4939 -10.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 3.2258 -8.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 1.6494 -8.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 4.6896 -9.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 4.4179 -10.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 5.9049 -10.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 4.3769 -12.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 6.6913 -12.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 3.3775 -12.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 5.7930 -11.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3436 3.2971 -11.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0142 6.1744 -10.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7311 3.7517 -11.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3145 6.6488 -10.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0900 4.2634 -10.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8291 6.3926 -9.4755 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
4 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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
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
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
28 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
21 43 1 0 0 0 0
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43 45 1 0 0 0 0
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50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
49 56 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 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
67 68 1 0 0 0 0
68 69 2 0 0 0 0
59 70 1 0 0 0 0
70 71 1 0 0 0 0
3 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
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76 77 1 0 0 0 0
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78 79 1 0 0 0 0
79 80 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
78 88 1 0 0 0 0
45 16 1 0 0 0 0
70 46 1 0 0 0 0
88 74 1 0 0 0 0
42 23 1 0 0 0 0
69 64 1 0 0 0 0
39 30 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
3 92 1 6 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
13102 1 6 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
16105 1 6 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 6 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
21112 1 1 0 0 0
23113 1 6 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 6 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 6 0 0 0
30121 1 6 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 1 0 0 0
34125 1 0 0 0 0
34126 1 0 0 0 0
34127 1 0 0 0 0
35128 1 1 0 0 0
36129 1 0 0 0 0
37130 1 6 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
38133 1 0 0 0 0
40134 1 1 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
41137 1 0 0 0 0
43138 1 6 0 0 0
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51145 1 0 0 0 0
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53147 1 0 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 0 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
57153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
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59157 1 1 0 0 0
63158 1 0 0 0 0
63159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 0 0 0 0
69164 1 0 0 0 0
70165 1 6 0 0 0
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73170 1 0 0 0 0
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75173 1 0 0 0 0
76174 1 6 0 0 0
77175 1 0 0 0 0
78176 1 6 0 0 0
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80178 1 0 0 0 0
81179 1 0 0 0 0
82180 1 0 0 0 0
83181 1 0 0 0 0
84182 1 0 0 0 0
87183 1 0 0 0 0
M END
3D MOL for NP0009745 (Phenelfamycin H)
RDKit 3D
183188 0 0 0 0 0 0 0 0999 V2000
-4.4514 2.7078 -8.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 3.2684 -7.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 2.5574 -7.9967 C 0 0 2 0 0 0 0 0 0 0 0 0
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4.0012 3.9926 -7.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2905 2.6603 -7.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1193 2.3349 -6.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 1.0010 -1.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
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8.8253 -2.3406 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
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9.2543 -4.8539 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7499 -2.7187 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 0.7866 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7978 -0.2964 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0643 1.4413 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1736 3.0591 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6675 2.2558 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 1.7164 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 2.7360 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2966 3.8377 -4.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0491 2.0788 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 5.5172 -5.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.8833 1.8465 -7.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 1.2965 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 2 1 0
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13 14 1 0
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25 28 1 0
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20109 1 0
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21112 1 1
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30121 1 6
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35128 1 1
36129 1 0
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77175 1 0
78176 1 6
79177 1 0
80178 1 0
81179 1 0
82180 1 0
83181 1 0
84182 1 0
87183 1 0
M END
3D SDF for NP0009745 (Phenelfamycin H)
Mrv1652307012120343D
183188 0 0 0 0 999 V2000
-4.4514 2.7078 -8.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 3.2684 -7.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 2.5574 -7.9967 C 0 0 2 0 0 0 0 0 0 0 0 0
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-1.0824 3.0496 -5.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 0.7721 -6.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 0.3838 -5.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5656 -0.8766 -4.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -1.4109 -3.6248 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3846 -0.4736 -2.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -0.8058 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -1.9952 -1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 0.3054 -0.4341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4439 0.3498 0.7732 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4520 -0.7387 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 -0.4597 2.6325 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6472 -1.3857 2.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3699 -2.7609 3.1573 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5938 -3.3615 3.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6147 -3.3215 6.4918 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.8195 -5.5065 11.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.1427 -4.2929 12.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4746 -1.6058 4.3621 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0431 -1.3696 5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0590 -0.4078 3.8770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7582 0.5806 -0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8429 1.6549 0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 -0.5052 0.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7577 -0.2109 0.5994 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6004 -1.4106 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6838 -1.6494 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5340 -2.8143 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6026 -3.0647 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5133 -4.2079 1.4128 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8001 -3.6937 1.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3772 1.0266 0.0480 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7906 0.6605 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5934 2.0650 1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 1.6968 -1.0838 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5116 1.7699 -2.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6870 2.9464 -2.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1072 3.9811 -2.5315 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5194 3.0387 -4.2062 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6487 3.3884 -5.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3789 4.7043 -5.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5561 5.0145 -6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 3.9926 -7.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2905 2.6603 -7.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1193 2.3349 -6.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4233 1.0010 -1.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7695 -0.1668 -2.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 3.4005 -8.7714 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0820 2.6249 -9.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8541 4.0121 -9.9578 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9219 4.8703 -10.7731 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5309 4.8465 -12.1509 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8993 6.1284 -12.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7290 3.9293 -11.9352 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8960 4.7440 -11.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1374 4.3086 -11.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2438 5.1573 -11.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4860 4.7650 -10.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5792 5.6353 -10.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8247 5.2703 -10.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8416 6.2142 -9.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5598 7.3913 -9.6784 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1540 5.7970 -9.9243 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 3.1016 -10.8698 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2828 3.4043 -7.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 1.7353 -7.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5277 2.6062 -9.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4157 1.6887 -8.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 4.0868 -6.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 2.8664 -5.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5136 2.8732 -4.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6508 -0.0003 -7.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 1.1413 -4.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 -1.6640 -5.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8945 -2.0415 -3.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7199 -2.1500 -3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1998 0.5602 -2.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9594 1.2410 -1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6233 0.4970 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 1.2696 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9226 0.5774 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4773 -0.8976 3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9578 -1.5163 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 -3.3671 2.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -4.2556 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8185 -4.8620 2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -5.3361 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1506 -3.6094 4.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 -4.1121 6.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0255 -4.8061 5.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -3.3780 6.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8600 -5.4655 7.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5595 -6.8544 9.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8655 -7.0483 8.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2952 -7.1247 7.3111 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 -3.2816 8.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2468 -3.6905 10.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9804 -6.2266 11.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6492 -5.8932 10.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7230 -6.3081 13.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9065 -5.4089 12.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1866 -4.9268 14.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9735 -3.6761 13.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3369 -5.8263 13.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9096 -5.5054 15.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4775 -4.0639 12.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -3.0377 14.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -2.6133 14.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9276 -1.7831 13.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 -2.1824 9.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5838 -0.3651 8.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1047 -1.2799 8.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -1.1801 6.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2893 -2.0027 3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4443 -2.3516 6.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2002 -1.0029 6.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8366 -0.5984 5.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7421 1.2911 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7290 -0.1191 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3957 -2.1311 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9431 -0.9594 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2927 -3.5156 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8253 -2.3406 2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6114 -4.8442 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2543 -4.8539 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7499 -2.7187 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5413 0.7866 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7978 -0.2964 -0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0643 1.4413 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1736 3.0591 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6675 2.2558 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1676 1.7164 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 2.7360 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2966 3.8377 -4.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0491 2.0788 -4.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8076 5.5172 -5.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 6.0330 -6.9502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3484 4.1962 -8.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 1.8465 -7.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3189 1.2965 -5.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 1.6938 -2.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2071 -0.3713 -2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8261 4.2906 -8.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 2.4939 -10.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 3.2258 -8.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1210 1.6494 -8.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 4.6896 -9.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1054 4.4179 -10.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8440 5.9049 -10.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8591 4.3769 -12.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0963 6.6913 -12.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9194 3.3775 -12.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7734 5.7930 -11.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3436 3.2971 -11.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0142 6.1744 -10.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7311 3.7517 -11.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3145 6.6488 -10.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0900 4.2634 -10.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8291 6.3926 -9.4755 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
4 6 2 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 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
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
18 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
32 35 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
28 40 1 0 0 0 0
40 41 1 0 0 0 0
40 42 1 0 0 0 0
21 43 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
13 46 1 0 0 0 0
46 47 1 1 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 2 0 0 0 0
51 52 1 0 0 0 0
52 53 2 0 0 0 0
53 54 1 0 0 0 0
54 55 1 0 0 0 0
49 56 1 0 0 0 0
56 57 1 6 0 0 0
56 58 1 0 0 0 0
56 59 1 0 0 0 0
59 60 1 0 0 0 0
60 61 1 0 0 0 0
61 62 2 0 0 0 0
61 63 1 0 0 0 0
63 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
67 68 1 0 0 0 0
68 69 2 0 0 0 0
59 70 1 0 0 0 0
70 71 1 0 0 0 0
3 72 1 0 0 0 0
72 73 1 0 0 0 0
72 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 2 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
82 83 1 0 0 0 0
83 84 2 0 0 0 0
84 85 1 0 0 0 0
85 86 2 0 0 0 0
85 87 1 0 0 0 0
78 88 1 0 0 0 0
45 16 1 0 0 0 0
70 46 1 0 0 0 0
88 74 1 0 0 0 0
42 23 1 0 0 0 0
69 64 1 0 0 0 0
39 30 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
3 92 1 6 0 0 0
5 93 1 0 0 0 0
5 94 1 0 0 0 0
5 95 1 0 0 0 0
6 96 1 0 0 0 0
7 97 1 0 0 0 0
8 98 1 0 0 0 0
9 99 1 0 0 0 0
9100 1 0 0 0 0
10101 1 0 0 0 0
13102 1 6 0 0 0
14103 1 0 0 0 0
14104 1 0 0 0 0
16105 1 6 0 0 0
17106 1 0 0 0 0
17107 1 0 0 0 0
18108 1 6 0 0 0
20109 1 0 0 0 0
20110 1 0 0 0 0
20111 1 0 0 0 0
21112 1 1 0 0 0
23113 1 6 0 0 0
24114 1 0 0 0 0
24115 1 0 0 0 0
25116 1 6 0 0 0
27117 1 0 0 0 0
27118 1 0 0 0 0
27119 1 0 0 0 0
28120 1 6 0 0 0
30121 1 6 0 0 0
31122 1 0 0 0 0
31123 1 0 0 0 0
32124 1 1 0 0 0
34125 1 0 0 0 0
34126 1 0 0 0 0
34127 1 0 0 0 0
35128 1 1 0 0 0
36129 1 0 0 0 0
37130 1 6 0 0 0
38131 1 0 0 0 0
38132 1 0 0 0 0
38133 1 0 0 0 0
40134 1 1 0 0 0
41135 1 0 0 0 0
41136 1 0 0 0 0
41137 1 0 0 0 0
43138 1 6 0 0 0
44139 1 0 0 0 0
44140 1 0 0 0 0
44141 1 0 0 0 0
47142 1 0 0 0 0
49143 1 1 0 0 0
50144 1 0 0 0 0
51145 1 0 0 0 0
52146 1 0 0 0 0
53147 1 0 0 0 0
54148 1 0 0 0 0
54149 1 0 0 0 0
55150 1 0 0 0 0
57151 1 0 0 0 0
57152 1 0 0 0 0
57153 1 0 0 0 0
58154 1 0 0 0 0
58155 1 0 0 0 0
58156 1 0 0 0 0
59157 1 1 0 0 0
63158 1 0 0 0 0
63159 1 0 0 0 0
65160 1 0 0 0 0
66161 1 0 0 0 0
67162 1 0 0 0 0
68163 1 0 0 0 0
69164 1 0 0 0 0
70165 1 6 0 0 0
71166 1 0 0 0 0
72167 1 1 0 0 0
73168 1 0 0 0 0
73169 1 0 0 0 0
73170 1 0 0 0 0
74171 1 1 0 0 0
75172 1 0 0 0 0
75173 1 0 0 0 0
76174 1 6 0 0 0
77175 1 0 0 0 0
78176 1 6 0 0 0
79177 1 0 0 0 0
80178 1 0 0 0 0
81179 1 0 0 0 0
82180 1 0 0 0 0
83181 1 0 0 0 0
84182 1 0 0 0 0
87183 1 0 0 0 0
M END
> <DATABASE_ID>
NP0009745
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]1([H])O[C@]([H])(C([H])([H])[C@]1([H])O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@@]1(O[H])O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1([H])O[H])\C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C65H95NO22/c1-38(58(79-11)39(2)47-33-45(68)46(84-47)27-18-12-13-20-29-52(69)70)24-21-22-30-66-63(74)44(65(75)61(73)62(85-53(71)32-43-25-16-14-17-26-43)64(6,7)51(88-65)28-19-15-23-31-67)37-80-54-35-49(77-9)59(41(4)82-54)87-56-36-50(78-10)60(42(5)83-56)86-55-34-48(76-8)57(72)40(3)81-55/h12-29,39-42,44-51,54-62,67-68,72-73,75H,30-37H2,1-11H3,(H,66,74)(H,69,70)/b13-12+,22-21+,23-15+,27-18+,28-19+,29-20+,38-24+/t39-,40-,41-,42-,44+,45-,46-,47+,48-,49-,50+,51-,54+,55-,56+,57+,58+,59+,60-,61+,62-,65+/m0/s1
> <INCHI_KEY>
YOXHCTZOURCPOQ-KXTGFZLASA-N
> <FORMULA>
C65H95NO22
> <MOLECULAR_WEIGHT>
1242.46
> <EXACT_MASS>
1241.634573703
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
137.81526686480234
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dien-1-yl]-5,5-dimethyl-4-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
> <ALOGPS_LOGP>
5.00
> <JCHEM_LOGP>
5.539440943000003
> <ALOGPS_LOGS>
-5.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.546289059219463
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.227696396989208
> <JCHEM_PKA_STRONGEST_BASIC>
-2.2712122394243863
> <JCHEM_POLAR_SURFACE_AREA>
304.61
> <JCHEM_REFRACTIVITY>
325.6591999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.19e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dien-1-yl]-5,5-dimethyl-4-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0009745 (Phenelfamycin H)
RDKit 3D
183188 0 0 0 0 0 0 0 0999 V2000
-4.4514 2.7078 -8.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2964 3.2684 -7.6914 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1374 2.5574 -7.9967 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5337 2.0588 -6.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0824 3.0496 -5.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3596 0.7721 -6.4476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 0.3838 -5.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5656 -0.8766 -4.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 -1.4109 -3.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3846 -0.4736 -2.6408 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -0.8058 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 -1.9952 -1.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 0.3054 -0.4341 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4439 0.3498 0.7732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4520 -0.7387 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 -0.4597 2.6325 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6472 -1.3857 2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 -2.7609 3.1573 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5938 -3.3615 3.3998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7864 -4.5304 2.6786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6351 -2.6395 4.4869 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5353 -2.3523 5.4979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6147 -3.3215 6.4918 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9547 -4.0353 6.4652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 -4.7401 7.8276 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7954 -5.2973 8.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8796 -6.6904 8.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3254 -3.6096 8.8332 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2002 -4.1311 10.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4158 -4.1109 10.7484 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8195 -5.5065 11.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2813 -5.3732 12.6525 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1427 -4.2929 12.7229 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0009745 (Phenelfamycin H)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 -4.451 2.708 -8.184 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.296 3.268 -7.691 0.00 0.00 O+0 HETATM 3 C UNK 0 -2.137 2.557 -7.997 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.534 2.059 -6.731 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.082 3.050 -5.733 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.360 0.772 -6.448 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.755 0.384 -5.166 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.566 -0.877 -4.868 0.00 0.00 C+0 HETATM 9 C UNK 0 0.026 -1.411 -3.625 0.00 0.00 C+0 HETATM 10 N UNK 0 0.385 -0.474 -2.641 0.00 0.00 N+0 HETATM 11 C UNK 0 1.008 -0.806 -1.377 0.00 0.00 C+0 HETATM 12 O UNK 0 1.248 -1.995 -1.152 0.00 0.00 O+0 HETATM 13 C UNK 0 1.316 0.305 -0.434 0.00 0.00 C+0 HETATM 14 C UNK 0 0.444 0.350 0.773 0.00 0.00 C+0 HETATM 15 O UNK 0 0.452 -0.739 1.598 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.473 -0.460 2.632 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.647 -1.386 2.586 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.370 -2.761 3.157 0.00 0.00 C+0 HETATM 19 O UNK 0 -2.594 -3.361 3.400 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.786 -4.530 2.679 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.635 -2.640 4.487 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.535 -2.352 5.498 0.00 0.00 O+0 HETATM 23 C UNK 0 -1.615 -3.321 6.492 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.955 -4.035 6.465 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.050 -4.740 7.828 0.00 0.00 C+0 HETATM 26 O UNK 0 -1.795 -5.297 8.068 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.880 -6.690 8.225 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.325 -3.610 8.833 0.00 0.00 C+0 HETATM 29 O UNK 0 -3.200 -4.131 10.096 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.416 -4.111 10.748 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.819 -5.506 11.215 0.00 0.00 C+0 HETATM 32 C UNK 0 -5.281 -5.373 12.652 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.143 -4.293 12.723 0.00 0.00 O+0 HETATM 34 C UNK 0 -7.377 -4.624 13.278 0.00 0.00 C+0 HETATM 35 C UNK 0 -4.041 -4.981 13.465 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.370 -4.710 14.781 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.407 -3.802 12.776 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.179 -2.713 13.822 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.301 -3.232 11.840 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.360 -2.474 8.530 0.00 0.00 C+0 HETATM 41 C UNK 0 -3.063 -1.264 7.991 0.00 0.00 C+0 HETATM 42 O UNK 0 -1.283 -2.874 7.746 0.00 0.00 O+0 HETATM 43 C UNK 0 0.475 -1.606 4.362 0.00 0.00 C+0 HETATM 44 C UNK 0 1.043 -1.370 5.755 0.00 0.00 C+0 HETATM 45 O UNK 0 0.059 -0.408 3.877 0.00 0.00 O+0 HETATM 46 C UNK 0 2.758 0.581 -0.217 0.00 0.00 C+0 HETATM 47 O UNK 0 2.843 1.655 0.674 0.00 0.00 O+0 HETATM 48 O UNK 0 3.468 -0.505 0.196 0.00 0.00 O+0 HETATM 49 C UNK 0 4.758 -0.211 0.599 0.00 0.00 C+0 HETATM 50 C UNK 0 5.600 -1.411 0.335 0.00 0.00 C+0 HETATM 51 C UNK 0 6.684 -1.649 1.082 0.00 0.00 C+0 HETATM 52 C UNK 0 7.534 -2.814 0.853 0.00 0.00 C+0 HETATM 53 C UNK 0 8.603 -3.065 1.574 0.00 0.00 C+0 HETATM 54 C UNK 0 9.513 -4.208 1.413 0.00 0.00 C+0 HETATM 55 O UNK 0 10.800 -3.694 1.136 0.00 0.00 O+0 HETATM 56 C UNK 0 5.377 1.027 0.048 0.00 0.00 C+0 HETATM 57 C UNK 0 6.791 0.661 -0.431 0.00 0.00 C+0 HETATM 58 C UNK 0 5.593 2.065 1.159 0.00 0.00 C+0 HETATM 59 C UNK 0 4.710 1.697 -1.084 0.00 0.00 C+0 HETATM 60 O UNK 0 5.512 1.770 -2.274 0.00 0.00 O+0 HETATM 61 C UNK 0 5.687 2.946 -2.972 0.00 0.00 C+0 HETATM 62 O UNK 0 5.107 3.981 -2.531 0.00 0.00 O+0 HETATM 63 C UNK 0 6.519 3.039 -4.206 0.00 0.00 C+0 HETATM 64 C UNK 0 5.649 3.388 -5.340 0.00 0.00 C+0 HETATM 65 C UNK 0 5.379 4.704 -5.631 0.00 0.00 C+0 HETATM 66 C UNK 0 4.556 5.014 -6.686 0.00 0.00 C+0 HETATM 67 C UNK 0 4.001 3.993 -7.453 0.00 0.00 C+0 HETATM 68 C UNK 0 4.290 2.660 -7.139 0.00 0.00 C+0 HETATM 69 C UNK 0 5.119 2.335 -6.077 0.00 0.00 C+0 HETATM 70 C UNK 0 3.423 1.001 -1.540 0.00 0.00 C+0 HETATM 71 O UNK 0 3.769 -0.167 -2.202 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.153 3.401 -8.771 0.00 0.00 C+0 HETATM 73 C UNK 0 0.082 2.625 -9.111 0.00 0.00 C+0 HETATM 74 C UNK 0 -1.854 4.012 -9.958 0.00 0.00 C+0 HETATM 75 C UNK 0 -0.922 4.870 -10.773 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.531 4.846 -12.151 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.899 6.128 -12.500 0.00 0.00 O+0 HETATM 78 C UNK 0 -2.729 3.929 -11.935 0.00 0.00 C+0 HETATM 79 C UNK 0 -3.896 4.744 -11.507 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.137 4.309 -11.459 0.00 0.00 C+0 HETATM 81 C UNK 0 -6.244 5.157 -11.029 0.00 0.00 C+0 HETATM 82 C UNK 0 -7.486 4.765 -10.960 0.00 0.00 C+0 HETATM 83 C UNK 0 -8.579 5.635 -10.524 0.00 0.00 C+0 HETATM 84 C UNK 0 -9.825 5.270 -10.446 0.00 0.00 C+0 HETATM 85 C UNK 0 -10.842 6.214 -9.998 0.00 0.00 C+0 HETATM 86 O UNK 0 -10.560 7.391 -9.678 0.00 0.00 O+0 HETATM 87 O UNK 0 -12.154 5.797 -9.924 0.00 0.00 O+0 HETATM 88 O UNK 0 -2.342 3.102 -10.870 0.00 0.00 O+0 HETATM 89 H UNK 0 -5.283 3.404 -7.857 0.00 0.00 H+0 HETATM 90 H UNK 0 -4.733 1.735 -7.714 0.00 0.00 H+0 HETATM 91 H UNK 0 -4.528 2.606 -9.261 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.416 1.689 -8.604 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.278 4.087 -6.003 0.00 0.00 H+0 HETATM 94 H UNK 0 0.025 2.866 -5.603 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.514 2.873 -4.728 0.00 0.00 H+0 HETATM 96 H UNK 0 -1.651 -0.000 -7.132 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.460 1.141 -4.451 0.00 0.00 H+0 HETATM 98 H UNK 0 -0.862 -1.664 -5.593 0.00 0.00 H+0 HETATM 99 H UNK 0 0.895 -2.042 -3.913 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.720 -2.150 -3.203 0.00 0.00 H+0 HETATM 101 H UNK 0 0.200 0.560 -2.798 0.00 0.00 H+0 HETATM 102 H UNK 0 0.959 1.241 -1.037 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.623 0.497 0.430 0.00 0.00 H+0 HETATM 104 H UNK 0 0.691 1.270 1.344 0.00 0.00 H+0 HETATM 105 H UNK 0 -0.923 0.577 2.450 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.477 -0.898 3.130 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.958 -1.516 1.527 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.818 -3.367 2.428 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.722 -4.256 1.595 0.00 0.00 H+0 HETATM 110 H UNK 0 -3.818 -4.862 2.876 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.087 -5.336 2.938 0.00 0.00 H+0 HETATM 112 H UNK 0 -0.151 -3.609 4.676 0.00 0.00 H+0 HETATM 113 H UNK 0 -0.873 -4.112 6.205 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.026 -4.806 5.684 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.818 -3.378 6.395 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.860 -5.465 7.803 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.559 -6.854 9.106 0.00 0.00 H+0 HETATM 118 H UNK 0 -0.866 -7.048 8.460 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.295 -7.125 7.311 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.355 -3.282 8.632 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.247 -3.691 10.130 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.980 -6.227 11.115 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.649 -5.893 10.564 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.723 -6.308 13.047 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.907 -5.409 12.696 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.187 -4.927 14.327 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.973 -3.676 13.323 0.00 0.00 H+0 HETATM 128 H UNK 0 -3.337 -5.826 13.368 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.910 -5.505 15.094 0.00 0.00 H+0 HETATM 130 H UNK 0 -2.478 -4.064 12.240 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.334 -3.038 14.458 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.128 -2.613 14.376 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.928 -1.783 13.256 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.917 -2.182 9.520 0.00 0.00 H+0 HETATM 135 H UNK 0 -2.584 -0.365 8.396 0.00 0.00 H+0 HETATM 136 H UNK 0 -4.105 -1.280 8.382 0.00 0.00 H+0 HETATM 137 H UNK 0 -3.030 -1.180 6.892 0.00 0.00 H+0 HETATM 138 H UNK 0 1.289 -2.003 3.741 0.00 0.00 H+0 HETATM 139 H UNK 0 1.444 -2.352 6.106 0.00 0.00 H+0 HETATM 140 H UNK 0 0.200 -1.003 6.394 0.00 0.00 H+0 HETATM 141 H UNK 0 1.837 -0.598 5.691 0.00 0.00 H+0 HETATM 142 H UNK 0 2.742 1.291 1.586 0.00 0.00 H+0 HETATM 143 H UNK 0 4.729 -0.119 1.711 0.00 0.00 H+0 HETATM 144 H UNK 0 5.396 -2.131 -0.445 0.00 0.00 H+0 HETATM 145 H UNK 0 6.943 -0.959 1.891 0.00 0.00 H+0 HETATM 146 H UNK 0 7.293 -3.516 0.054 0.00 0.00 H+0 HETATM 147 H UNK 0 8.825 -2.341 2.372 0.00 0.00 H+0 HETATM 148 H UNK 0 9.611 -4.844 2.301 0.00 0.00 H+0 HETATM 149 H UNK 0 9.254 -4.854 0.564 0.00 0.00 H+0 HETATM 150 H UNK 0 10.750 -2.719 0.901 0.00 0.00 H+0 HETATM 151 H UNK 0 7.541 0.787 0.377 0.00 0.00 H+0 HETATM 152 H UNK 0 6.798 -0.296 -0.946 0.00 0.00 H+0 HETATM 153 H UNK 0 7.064 1.441 -1.198 0.00 0.00 H+0 HETATM 154 H UNK 0 5.174 3.059 0.878 0.00 0.00 H+0 HETATM 155 H UNK 0 6.668 2.256 1.356 0.00 0.00 H+0 HETATM 156 H UNK 0 5.168 1.716 2.113 0.00 0.00 H+0 HETATM 157 H UNK 0 4.378 2.736 -0.875 0.00 0.00 H+0 HETATM 158 H UNK 0 7.297 3.838 -4.025 0.00 0.00 H+0 HETATM 159 H UNK 0 7.049 2.079 -4.328 0.00 0.00 H+0 HETATM 160 H UNK 0 5.808 5.517 -5.035 0.00 0.00 H+0 HETATM 161 H UNK 0 4.318 6.033 -6.950 0.00 0.00 H+0 HETATM 162 H UNK 0 3.348 4.196 -8.290 0.00 0.00 H+0 HETATM 163 H UNK 0 3.883 1.847 -7.704 0.00 0.00 H+0 HETATM 164 H UNK 0 5.319 1.297 -5.863 0.00 0.00 H+0 HETATM 165 H UNK 0 2.808 1.694 -2.111 0.00 0.00 H+0 HETATM 166 H UNK 0 3.207 -0.371 -2.997 0.00 0.00 H+0 HETATM 167 H UNK 0 -0.826 4.291 -8.149 0.00 0.00 H+0 HETATM 168 H UNK 0 0.118 2.494 -10.214 0.00 0.00 H+0 HETATM 169 H UNK 0 0.972 3.226 -8.844 0.00 0.00 H+0 HETATM 170 H UNK 0 0.121 1.649 -8.581 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.644 4.690 -9.561 0.00 0.00 H+0 HETATM 172 H UNK 0 0.105 4.418 -10.871 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.844 5.905 -10.371 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.859 4.377 -12.906 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.096 6.691 -12.641 0.00 0.00 H+0 HETATM 176 H UNK 0 -2.919 3.377 -12.861 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.773 5.793 -11.197 0.00 0.00 H+0 HETATM 178 H UNK 0 -5.344 3.297 -11.748 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.014 6.174 -10.754 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.731 3.752 -11.238 0.00 0.00 H+0 HETATM 181 H UNK 0 -8.315 6.649 -10.253 0.00 0.00 H+0 HETATM 182 H UNK 0 -10.090 4.263 -10.714 0.00 0.00 H+0 HETATM 183 H UNK 0 -12.829 6.393 -9.476 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 1 3 CONECT 3 2 4 72 92 CONECT 4 3 5 6 CONECT 5 4 93 94 95 CONECT 6 4 7 96 CONECT 7 6 8 97 CONECT 8 7 9 98 CONECT 9 8 10 99 100 CONECT 10 9 11 101 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 46 102 CONECT 14 13 15 103 104 CONECT 15 14 16 CONECT 16 15 17 45 105 CONECT 17 16 18 106 107 CONECT 18 17 19 21 108 CONECT 19 18 20 CONECT 20 19 109 110 111 CONECT 21 18 22 43 112 CONECT 22 21 23 CONECT 23 22 24 42 113 CONECT 24 23 25 114 115 CONECT 25 24 26 28 116 CONECT 26 25 27 CONECT 27 26 117 118 119 CONECT 28 25 29 40 120 CONECT 29 28 30 CONECT 30 29 31 39 121 CONECT 31 30 32 122 123 CONECT 32 31 33 35 124 CONECT 33 32 34 CONECT 34 33 125 126 127 CONECT 35 32 36 37 128 CONECT 36 35 129 CONECT 37 35 38 39 130 CONECT 38 37 131 132 133 CONECT 39 37 30 CONECT 40 28 41 42 134 CONECT 41 40 135 136 137 CONECT 42 40 23 CONECT 43 21 44 45 138 CONECT 44 43 139 140 141 CONECT 45 43 16 CONECT 46 13 47 48 70 CONECT 47 46 142 CONECT 48 46 49 CONECT 49 48 50 56 143 CONECT 50 49 51 144 CONECT 51 50 52 145 CONECT 52 51 53 146 CONECT 53 52 54 147 CONECT 54 53 55 148 149 CONECT 55 54 150 CONECT 56 49 57 58 59 CONECT 57 56 151 152 153 CONECT 58 56 154 155 156 CONECT 59 56 60 70 157 CONECT 60 59 61 CONECT 61 60 62 63 CONECT 62 61 CONECT 63 61 64 158 159 CONECT 64 63 65 69 CONECT 65 64 66 160 CONECT 66 65 67 161 CONECT 67 66 68 162 CONECT 68 67 69 163 CONECT 69 68 64 164 CONECT 70 59 71 46 165 CONECT 71 70 166 CONECT 72 3 73 74 167 CONECT 73 72 168 169 170 CONECT 74 72 75 88 171 CONECT 75 74 76 172 173 CONECT 76 75 77 78 174 CONECT 77 76 175 CONECT 78 76 79 88 176 CONECT 79 78 80 177 CONECT 80 79 81 178 CONECT 81 80 82 179 CONECT 82 81 83 180 CONECT 83 82 84 181 CONECT 84 83 85 182 CONECT 85 84 86 87 CONECT 86 85 CONECT 87 85 183 CONECT 88 78 74 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 3 CONECT 93 5 CONECT 94 5 CONECT 95 5 CONECT 96 6 CONECT 97 7 CONECT 98 8 CONECT 99 9 CONECT 100 9 CONECT 101 10 CONECT 102 13 CONECT 103 14 CONECT 104 14 CONECT 105 16 CONECT 106 17 CONECT 107 17 CONECT 108 18 CONECT 109 20 CONECT 110 20 CONECT 111 20 CONECT 112 21 CONECT 113 23 CONECT 114 24 CONECT 115 24 CONECT 116 25 CONECT 117 27 CONECT 118 27 CONECT 119 27 CONECT 120 28 CONECT 121 30 CONECT 122 31 CONECT 123 31 CONECT 124 32 CONECT 125 34 CONECT 126 34 CONECT 127 34 CONECT 128 35 CONECT 129 36 CONECT 130 37 CONECT 131 38 CONECT 132 38 CONECT 133 38 CONECT 134 40 CONECT 135 41 CONECT 136 41 CONECT 137 41 CONECT 138 43 CONECT 139 44 CONECT 140 44 CONECT 141 44 CONECT 142 47 CONECT 143 49 CONECT 144 50 CONECT 145 51 CONECT 146 52 CONECT 147 53 CONECT 148 54 CONECT 149 54 CONECT 150 55 CONECT 151 57 CONECT 152 57 CONECT 153 57 CONECT 154 58 CONECT 155 58 CONECT 156 58 CONECT 157 59 CONECT 158 63 CONECT 159 63 CONECT 160 65 CONECT 161 66 CONECT 162 67 CONECT 163 68 CONECT 164 69 CONECT 165 70 CONECT 166 71 CONECT 167 72 CONECT 168 73 CONECT 169 73 CONECT 170 73 CONECT 171 74 CONECT 172 75 CONECT 173 75 CONECT 174 76 CONECT 175 77 CONECT 176 78 CONECT 177 79 CONECT 178 80 CONECT 179 81 CONECT 180 82 CONECT 181 83 CONECT 182 84 CONECT 183 87 MASTER 0 0 0 0 0 0 0 0 183 0 376 0 END SMILES for NP0009745 (Phenelfamycin H)[H]OC(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])[C@]1([H])O[C@]([H])(C([H])([H])[C@]1([H])O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(=C(/[H])\C(\[H])=C(/[H])C([H])([H])N([H])C(=O)[C@@]([H])(C([H])([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(OC([H])([H])[H])C2([H])[H])[C@@]([H])(OC([H])([H])[H])C1([H])[H])[C@@]1(O[H])O[C@@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@@]1([H])O[H])\C([H])([H])[H] INCHI for NP0009745 (Phenelfamycin H)InChI=1S/C65H95NO22/c1-38(58(79-11)39(2)47-33-45(68)46(84-47)27-18-12-13-20-29-52(69)70)24-21-22-30-66-63(74)44(65(75)61(73)62(85-53(71)32-43-25-16-14-17-26-43)64(6,7)51(88-65)28-19-15-23-31-67)37-80-54-35-49(77-9)59(41(4)82-54)87-56-36-50(78-10)60(42(5)83-56)86-55-34-48(76-8)57(72)40(3)81-55/h12-29,39-42,44-51,54-62,67-68,72-73,75H,30-37H2,1-11H3,(H,66,74)(H,69,70)/b13-12+,22-21+,23-15+,27-18+,28-19+,29-20+,38-24+/t39-,40-,41-,42-,44+,45-,46-,47+,48-,49-,50+,51-,54+,55-,56+,57+,58+,59+,60-,61+,62-,65+/m0/s1 3D Structure for NP0009745 (Phenelfamycin H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C65H95NO22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1242.4600 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1241.63457 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dien-1-yl]-5,5-dimethyl-4-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2E,4E,6E)-7-[(2S,3S,5R)-5-[(2S,3S,4E,6E)-8-[(2S)-2-[(2R,3R,4R,6S)-2,3-dihydroxy-6-[(1E,3E)-5-hydroxypenta-1,3-dien-1-yl]-5,5-dimethyl-4-[(2-phenylacetyl)oxy]oxan-2-yl]-3-{[(2R,4S,5R,6S)-5-{[(2R,4R,5S,6S)-5-{[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}propanamido]-3-methoxy-4-methylocta-4,6-dien-2-yl]-3-hydroxyoxolan-2-yl]hepta-2,4,6-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]([C@@H](C)[C@H]1C[C@H](O)[C@@H](O1)\C=C\C=C\C=C\C(O)=O)C(\C)=C\C=C\CNC(=O)[C@@H](CO[C@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@@H](OC)[C@@H](O[C@H]3C[C@H](OC)[C@H](O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1)[C@@]1(O)O[C@@H](\C=C\C=C\CO)C(C)(C)[C@@H](OC(=O)CC2=CC=CC=C2)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H95NO22/c1-38(58(79-11)39(2)47-33-45(68)46(84-47)27-18-12-13-20-29-52(69)70)24-21-22-30-66-63(74)44(65(75)61(73)62(85-53(71)32-43-25-16-14-17-26-43)64(6,7)51(88-65)28-19-15-23-31-67)37-80-54-35-49(77-9)59(41(4)82-54)87-56-36-50(78-10)60(42(5)83-56)86-55-34-48(76-8)57(72)40(3)81-55/h12-29,39-42,44-51,54-62,67-68,72-73,75H,30-37H2,1-11H3,(H,66,74)(H,69,70)/b13-12+,22-21+,23-15+,27-18+,28-19+,29-20+,38-24+/t39-,40-,41-,42-,44+,45-,46-,47+,48-,49-,50+,51-,54+,55-,56+,57+,58+,59+,60-,61+,62-,65+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YOXHCTZOURCPOQ-KXTGFZLASA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA017027 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441426 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587834 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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