Showing NP-Card for KS-505a (NP0004793)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:12:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:50:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004793 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | KS-505a | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (2R,6S,10R,13R,14R,17R,18S,22R,26S,39R)-11-{[(3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-32-hydroxy-22,26-bis(hydroxymethyl)-32-(3-methoxy-3-oxopropyl)-2,6,10,13,14,17,18,39-octamethyl-34-oxo-27,33-dioxadecacyclo[20.19.0.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²³,³⁹.0²⁶,³⁸.0²⁸,³⁶.0³¹,³⁵]Hentetraconta-28(36),29,31(35)-triene-10-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. KS-505a is found in Streptomyces, Streptomyces argenteolus A-2 and Streptomyces griseus. KS-505a was first documented in 1992 (PMID: 1374373). Based on a literature review very few articles have been published on (2R,6S,10R,13R,14R,17R,18S,22R,26S,39R)-11-{[(3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-32-hydroxy-22,26-bis(hydroxymethyl)-32-(3-methoxy-3-oxopropyl)-2,6,10,13,14,17,18,39-octamethyl-34-oxo-27,33-dioxadecacyclo[20.19.0.0²,¹⁹.0⁵,¹⁸.0⁶,¹⁵.0⁹,¹⁴.0²³,³⁹.0²⁶,³⁸.0²⁸,³⁶.0³¹,³⁵]Hentetraconta-28(36),29,31(35)-triene-10-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004793 (KS-505a)
Mrv1652307012117553D
166176 0 0 0 0 999 V2000
12.3518 4.1164 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2371 4.4212 -0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9890 4.1985 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0753 3.7520 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 4.4762 -2.8590 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7090 3.7468 -3.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9045 2.3015 -3.8588 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0695 2.0867 -4.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8487 1.8559 -4.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9701 1.1296 -3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7789 0.7590 -4.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6097 0.8062 -2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8512 1.3781 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7309 1.0555 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3092 0.2085 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0500 -0.3547 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1632 -0.0641 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8048 -0.6566 -1.7592 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4247 -1.1945 -0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4569 -1.9791 0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8942 -3.2647 -0.4213 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9058 -3.7732 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1291 -2.3177 1.6715 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7042 -1.8169 1.9650 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8138 -2.4294 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0425 -1.8628 -0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9702 -2.9436 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -0.7791 -0.8183 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6594 -1.0811 -0.4363 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4254 -2.3586 0.2897 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9696 -2.5016 0.6344 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6352 -3.9774 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -1.8022 -0.4781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2710 -2.0085 -0.2942 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7247 -2.0709 1.1033 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1840 -1.7564 1.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7896 -2.4979 2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 -2.4204 -0.0193 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3323 -2.0166 -0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4664 -0.5044 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8170 -0.1216 -0.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8183 -0.2590 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9407 -0.9467 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 -1.5969 -0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 -1.0935 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 1.3643 -0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8939 1.8052 -1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1358 2.2566 -0.9845 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1151 1.3543 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2999 1.5417 -0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4884 1.1684 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3638 0.7585 -2.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7330 1.2930 -1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4669 2.9050 -0.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1053 2.9972 1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8659 4.0114 -0.9870 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7020 4.3786 -2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5054 3.6187 -1.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5568 4.5971 -1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0401 5.1468 -2.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 2.0748 -0.3422 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7724 1.6545 0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8850 2.5705 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 0.1766 1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5329 0.0678 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3946 -0.3182 1.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5283 0.4573 1.8922 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0593 0.1067 1.9699 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5904 0.9508 3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -1.3516 2.0801 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2422 -1.6745 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 -1.9033 1.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6420 -1.1316 2.6240 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0528 -1.4336 2.3672 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3988 -2.5220 1.4009 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3078 -3.8278 2.1417 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1457 -3.9438 3.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6477 -1.2019 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3976 3.6972 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2600 4.9616 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6933 3.2778 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7751 4.3590 -3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5496 5.5944 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4585 4.3272 -4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7761 3.8135 -2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3063 2.9553 -5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7148 1.4928 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0001 -0.0379 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6843 -1.3234 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1098 0.2212 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 -0.2736 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3755 -3.1248 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 -4.0603 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2360 -4.6401 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7593 -1.7997 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1506 -3.3834 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -2.2788 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6565 -0.7120 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -3.4950 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1575 -2.7918 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8219 -3.9601 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 -3.0449 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 -0.5899 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 0.1951 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -0.1779 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -1.2014 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -3.1785 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 -4.5790 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 -4.1846 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 -4.4777 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 -0.7411 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -2.3797 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -2.9497 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -1.1937 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 -3.1561 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 -2.0293 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 -3.5089 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -2.8830 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4601 -2.1572 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 -3.5222 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6855 -2.3407 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 -2.5235 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7649 -0.2369 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9847 -1.3325 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7113 0.2800 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8632 0.1178 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7222 -0.3695 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7295 1.5169 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1934 2.2069 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2929 0.8079 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9398 1.0964 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5815 3.1122 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7408 2.5702 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7628 4.9322 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6415 4.1551 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5721 3.5503 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8508 5.6261 -2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3110 5.9354 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5709 4.3918 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0045 3.1611 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 2.0168 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 1.8981 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 2.8857 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 2.2051 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 3.5333 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 0.8253 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 0.2742 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0116 -0.9022 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 -0.0563 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 0.4390 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 1.5711 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 0.5909 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 1.5451 3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 0.3753 3.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 1.7935 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -1.6332 4.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 -0.9227 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -2.7246 3.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -2.8652 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -0.0700 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 -1.2452 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -0.5304 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 -1.6853 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 -4.6769 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 -4.1960 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 -3.9514 4.0884 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 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
20 21 1 6 0 0 0
21 22 1 0 0 0 0
20 23 1 0 0 0 0
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24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 6 0 0 0
26 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 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
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36 38 1 0 0 0 0
38 39 1 0 0 0 0
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40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 1 0 0 0
43 44 2 0 0 0 0
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46 47 1 0 0 0 0
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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
50 54 1 0 0 0 0
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70 72 1 0 0 0 0
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20 78 1 0 0 0 0
13 7 1 0 0 0 0
78 16 1 0 0 0 0
17 12 1 0 0 0 0
26 19 1 0 0 0 0
75 30 1 0 0 0 0
75 25 1 0 0 0 0
72 31 1 0 0 0 0
70 35 1 0 0 0 0
66 36 1 0 0 0 0
64 40 1 0 0 0 0
58 48 1 0 0 0 0
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1 80 1 0 0 0 0
1 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 0 0 0 0
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18 89 1 0 0 0 0
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29105 1 0 0 0 0
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30107 1 6 0 0 0
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33112 1 0 0 0 0
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34114 1 0 0 0 0
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50130 1 1 0 0 0
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62142 1 6 0 0 0
63143 1 0 0 0 0
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74162 1 0 0 0 0
74163 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
77166 1 0 0 0 0
M END
3D MOL for NP0004793 (KS-505a) RDKit 3D
166176 0 0 0 0 0 0 0 0999 V2000
12.3518 4.1164 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2371 4.4212 -0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9890 4.1985 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0753 3.7520 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 4.4762 -2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7090 3.7468 -3.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9045 2.3015 -3.8588 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0695 2.0867 -4.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
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77166 1 0
M END
3D SDF for NP0004793 (KS-505a)
Mrv1652307012117553D
166176 0 0 0 0 999 V2000
12.3518 4.1164 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2371 4.4212 -0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9890 4.1985 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0753 3.7520 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 4.4762 -2.8590 C 0 0 2 0 0 0 0 0 0 0 0 0
9.7090 3.7468 -3.5817 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9045 2.3015 -3.8588 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0695 2.0867 -4.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8487 1.8559 -4.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9701 1.1296 -3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7789 0.7590 -4.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6097 0.8062 -2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7309 1.0555 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3092 0.2085 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0500 -0.3547 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1632 -0.0641 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8048 -0.6566 -1.7592 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4247 -1.1945 -0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
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7.1291 -2.3177 1.6715 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7042 -1.8169 1.9650 C 0 0 1 0 0 0 0 0 0 0 0 0
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11.7148 1.4928 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0001 -0.0379 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6843 -1.3234 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1098 0.2212 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2542 -0.2736 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3755 -3.1248 -1.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1229 -4.0603 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2360 -4.6401 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7593 -1.7997 2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1506 -3.3834 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -2.2788 2.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6565 -0.7120 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -3.4950 0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1575 -2.7918 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8219 -3.9601 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8902 -3.0449 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2141 -0.5899 -1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 0.1951 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -0.1779 0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 -1.2014 -1.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6817 -3.1785 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5351 -4.5790 0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 -4.1846 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2616 -4.4777 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 -0.7411 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 -2.3797 -1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6084 -2.9497 -0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -1.1937 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6764 -3.1561 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 -2.0293 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 -3.5089 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8401 -2.8830 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4601 -2.1572 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8662 -3.5222 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6855 -2.3407 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 -2.5235 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7649 -0.2369 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9847 -1.3325 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7113 0.2800 -2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8632 0.1178 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7222 -0.3695 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7295 1.5169 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1934 2.2069 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2929 0.8079 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9398 1.0964 -0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5815 3.1122 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7408 2.5702 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7628 4.9322 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.6415 4.1551 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5721 3.5503 -2.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8508 5.6261 -2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3110 5.9354 -2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5709 4.3918 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0045 3.1611 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4349 2.0168 -1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 1.8981 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9544 2.8857 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5209 2.2051 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3384 3.5333 1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3510 0.8253 2.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9054 0.2742 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0116 -0.9022 2.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0963 -0.0563 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9210 0.4390 2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 1.5711 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6008 0.5909 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 1.5451 3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 0.3753 3.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0944 1.7935 2.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3246 -1.6332 4.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8835 -0.9227 3.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5351 -2.7246 3.6576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5126 -2.8652 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4948 -0.0700 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5365 -1.2452 3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6465 -0.5304 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 -1.6853 3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7013 -4.6769 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3483 -4.1960 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6187 -3.9514 4.0884 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 2 0 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 6 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 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
20 21 1 6 0 0 0
21 22 1 0 0 0 0
20 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 6 0 0 0
26 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 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 1 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 1 0 0 0
43 44 2 0 0 0 0
43 45 1 0 0 0 0
41 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 53 1 0 0 0 0
50 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
56 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
46 61 1 0 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
62 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 1 0 0 0
70 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 1 0 0 0
76 77 1 0 0 0 0
20 78 1 0 0 0 0
13 7 1 0 0 0 0
78 16 1 0 0 0 0
17 12 1 0 0 0 0
26 19 1 0 0 0 0
75 30 1 0 0 0 0
75 25 1 0 0 0 0
72 31 1 0 0 0 0
70 35 1 0 0 0 0
66 36 1 0 0 0 0
64 40 1 0 0 0 0
58 48 1 0 0 0 0
1 79 1 0 0 0 0
1 80 1 0 0 0 0
1 81 1 0 0 0 0
5 82 1 0 0 0 0
5 83 1 0 0 0 0
6 84 1 0 0 0 0
6 85 1 0 0 0 0
8 86 1 0 0 0 0
14 87 1 0 0 0 0
15 88 1 0 0 0 0
18 89 1 0 0 0 0
18 90 1 0 0 0 0
19 91 1 1 0 0 0
21 92 1 0 0 0 0
21 93 1 0 0 0 0
22 94 1 0 0 0 0
23 95 1 0 0 0 0
23 96 1 0 0 0 0
24 97 1 0 0 0 0
24 98 1 0 0 0 0
25 99 1 6 0 0 0
27100 1 0 0 0 0
27101 1 0 0 0 0
27102 1 0 0 0 0
28103 1 0 0 0 0
28104 1 0 0 0 0
29105 1 0 0 0 0
29106 1 0 0 0 0
30107 1 6 0 0 0
32108 1 0 0 0 0
32109 1 0 0 0 0
32110 1 0 0 0 0
33111 1 0 0 0 0
33112 1 0 0 0 0
34113 1 0 0 0 0
34114 1 0 0 0 0
35115 1 1 0 0 0
37116 1 0 0 0 0
37117 1 0 0 0 0
37118 1 0 0 0 0
38119 1 0 0 0 0
38120 1 0 0 0 0
39121 1 0 0 0 0
39122 1 0 0 0 0
40123 1 6 0 0 0
42124 1 0 0 0 0
42125 1 0 0 0 0
42126 1 0 0 0 0
45127 1 0 0 0 0
46128 1 1 0 0 0
48129 1 1 0 0 0
50130 1 1 0 0 0
53131 1 0 0 0 0
54132 1 1 0 0 0
55133 1 0 0 0 0
56134 1 1 0 0 0
57135 1 0 0 0 0
58136 1 6 0 0 0
60137 1 0 0 0 0
60138 1 0 0 0 0
60139 1 0 0 0 0
61140 1 0 0 0 0
61141 1 0 0 0 0
62142 1 6 0 0 0
63143 1 0 0 0 0
63144 1 0 0 0 0
63145 1 0 0 0 0
65146 1 0 0 0 0
65147 1 0 0 0 0
65148 1 0 0 0 0
66149 1 6 0 0 0
67150 1 0 0 0 0
67151 1 0 0 0 0
68152 1 6 0 0 0
69153 1 0 0 0 0
69154 1 0 0 0 0
69155 1 0 0 0 0
71156 1 0 0 0 0
71157 1 0 0 0 0
71158 1 0 0 0 0
72159 1 1 0 0 0
73160 1 0 0 0 0
73161 1 0 0 0 0
74162 1 0 0 0 0
74163 1 0 0 0 0
76164 1 0 0 0 0
76165 1 0 0 0 0
77166 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004793
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]7(C([H])([H])O[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]9(OC%10=C(C%11=C(C([H])=C%10[H])[C@@](O[H])(OC%11=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]9([H])[C@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]67[H])C([H])([H])O[H])[C@@]5(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]34[H])[C@]2(C(=O)O[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C61H88O17/c1-30-25-40-54(4,21-15-39-57(40,7)31(2)26-42(58(39,8)52(70)71)75-51-48(74-10)46(66)45(65)47(76-51)49(67)68)35-13-19-53(3)36(56(30,35)6)16-22-59(28-62)37(53)14-20-55(5)38(59)17-23-60(29-63)41(55)27-32-34(77-60)12-11-33-44(32)50(69)78-61(33,72)24-18-43(64)73-9/h11-12,30-31,35-42,45-48,51,62-63,65-66,72H,13-29H2,1-10H3,(H,67,68)(H,70,71)/t30-,31-,35-,36-,37-,38-,39-,40+,41+,42-,45+,46+,47+,48-,51-,53-,54+,55-,56+,57+,58-,59-,60-,61+/m1/s1
> <INCHI_KEY>
DBIAGVXGCNWASW-JMNNKWMBSA-N
> <FORMULA>
C61H88O17
> <MOLECULAR_WEIGHT>
1093.358
> <EXACT_MASS>
1092.602151374
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
122.06043255169422
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5R,6S,9R,10R,11R,13R,14R,15S,17R,18S,19R,22R,23R,26S,32S,38S,39R)-11-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-32-hydroxy-22,26-bis(hydroxymethyl)-32-(3-methoxy-3-oxopropyl)-2,6,10,13,14,17,18,39-octamethyl-34-oxo-27,33-dioxadecacyclo[20.19.0.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}.0^{23,39}.0^{26,38}.0^{28,36}.0^{31,35}]hentetraconta-28(36),29,31(35)-triene-10-carboxylic acid
> <ALOGPS_LOGP>
5.02
> <JCHEM_LOGP>
6.995009185333334
> <ALOGPS_LOGS>
-5.91
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.388428278853692
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4271375075263233
> <JCHEM_PKA_STRONGEST_BASIC>
-0.8685693377447631
> <JCHEM_POLAR_SURFACE_AREA>
265.27
> <JCHEM_REFRACTIVITY>
280.9556
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.33e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,6S,9R,10R,11R,13R,14R,15S,17R,18S,19R,22R,23R,26S,32S,38S,39R)-11-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-32-hydroxy-22,26-bis(hydroxymethyl)-32-(3-methoxy-3-oxopropyl)-2,6,10,13,14,17,18,39-octamethyl-34-oxo-27,33-dioxadecacyclo[20.19.0.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}.0^{23,39}.0^{26,38}.0^{28,36}.0^{31,35}]hentetraconta-28(36),29,31(35)-triene-10-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004793 (KS-505a) RDKit 3D
166176 0 0 0 0 0 0 0 0999 V2000
12.3518 4.1164 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2371 4.4212 -0.8271 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9890 4.1985 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0753 3.7520 -0.7177 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7646 4.4762 -2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7090 3.7468 -3.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9045 2.3015 -3.8588 C 0 0 2 0 0 0 0 0 0 0 0 0
11.0695 2.0867 -4.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8487 1.8559 -4.7278 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9701 1.1296 -3.9872 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7789 0.7590 -4.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6097 0.8062 -2.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8512 1.3781 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7309 1.0555 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3092 0.2085 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0500 -0.3547 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1632 -0.0641 -1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8048 -0.6566 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4247 -1.1945 -0.4419 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4569 -1.9791 0.2468 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8942 -3.2647 -0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9058 -3.7732 0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1291 -2.3177 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7042 -1.8169 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8138 -2.4294 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0425 -1.8628 -0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9702 -2.9436 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0764 -0.7791 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6594 -1.0811 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4254 -2.3586 0.2897 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9696 -2.5016 0.6344 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6352 -3.9774 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 -1.8022 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 -2.0085 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7247 -2.0709 1.1033 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1840 -1.7564 1.1861 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7896 -2.4979 2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8835 -2.4204 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3323 -2.0166 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4664 -0.5044 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8170 -0.1216 -0.5586 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.8183 -0.2590 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9407 -0.9467 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6648 -1.5969 -0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3169 -1.0935 1.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1012 1.3643 -0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8939 1.8052 -1.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1358 2.2566 -0.9845 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1151 1.3543 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.2999 1.5417 -0.7474 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.4884 1.1684 -1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3638 0.7585 -2.7381 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7330 1.2930 -1.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.4669 2.9050 -0.1754 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.1053 2.9972 1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8659 4.0114 -0.9870 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7020 4.3786 -2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5054 3.6187 -1.4514 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.5568 4.5971 -1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0401 5.1468 -2.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8105 2.0748 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7724 1.6545 0.6625 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8850 2.5705 1.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8319 0.1766 1.0355 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5329 0.0678 2.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3946 -0.3182 1.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5283 0.4573 1.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0593 0.1067 1.9699 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5904 0.9508 3.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8179 -1.3516 2.0801 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2422 -1.6745 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5589 -1.9033 1.9505 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6420 -1.1316 2.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0528 -1.4336 2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3988 -2.5220 1.4009 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3078 -3.8278 2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1457 -3.9438 3.2388 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6477 -1.2019 0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3976 3.6972 0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2600 4.9616 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6933 3.2778 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7751 4.3590 -3.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5496 5.5944 -3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4585 4.3272 -4.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004793 (KS-505a)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 12.352 4.116 0.545 0.00 0.00 C+0 HETATM 2 O UNK 0 12.237 4.421 -0.827 0.00 0.00 O+0 HETATM 3 C UNK 0 10.989 4.199 -1.438 0.00 0.00 C+0 HETATM 4 O UNK 0 10.075 3.752 -0.718 0.00 0.00 O+0 HETATM 5 C UNK 0 10.765 4.476 -2.859 0.00 0.00 C+0 HETATM 6 C UNK 0 9.709 3.747 -3.582 0.00 0.00 C+0 HETATM 7 C UNK 0 9.905 2.301 -3.859 0.00 0.00 C+0 HETATM 8 O UNK 0 11.069 2.087 -4.645 0.00 0.00 O+0 HETATM 9 O UNK 0 8.849 1.856 -4.728 0.00 0.00 O+0 HETATM 10 C UNK 0 7.970 1.130 -3.987 0.00 0.00 C+0 HETATM 11 O UNK 0 6.779 0.759 -4.295 0.00 0.00 O+0 HETATM 12 C UNK 0 8.610 0.806 -2.704 0.00 0.00 C+0 HETATM 13 C UNK 0 9.851 1.378 -2.739 0.00 0.00 C+0 HETATM 14 C UNK 0 10.731 1.056 -1.703 0.00 0.00 C+0 HETATM 15 C UNK 0 10.309 0.209 -0.721 0.00 0.00 C+0 HETATM 16 C UNK 0 9.050 -0.355 -0.692 0.00 0.00 C+0 HETATM 17 C UNK 0 8.163 -0.064 -1.700 0.00 0.00 C+0 HETATM 18 C UNK 0 6.805 -0.657 -1.759 0.00 0.00 C+0 HETATM 19 C UNK 0 6.425 -1.194 -0.442 0.00 0.00 C+0 HETATM 20 C UNK 0 7.457 -1.979 0.247 0.00 0.00 C+0 HETATM 21 C UNK 0 7.894 -3.265 -0.421 0.00 0.00 C+0 HETATM 22 O UNK 0 8.906 -3.773 0.444 0.00 0.00 O+0 HETATM 23 C UNK 0 7.129 -2.318 1.672 0.00 0.00 C+0 HETATM 24 C UNK 0 5.704 -1.817 1.965 0.00 0.00 C+0 HETATM 25 C UNK 0 4.814 -2.429 0.917 0.00 0.00 C+0 HETATM 26 C UNK 0 5.043 -1.863 -0.445 0.00 0.00 C+0 HETATM 27 C UNK 0 4.970 -2.944 -1.496 0.00 0.00 C+0 HETATM 28 C UNK 0 4.076 -0.779 -0.818 0.00 0.00 C+0 HETATM 29 C UNK 0 2.659 -1.081 -0.436 0.00 0.00 C+0 HETATM 30 C UNK 0 2.425 -2.359 0.290 0.00 0.00 C+0 HETATM 31 C UNK 0 0.970 -2.502 0.634 0.00 0.00 C+0 HETATM 32 C UNK 0 0.635 -3.977 0.477 0.00 0.00 C+0 HETATM 33 C UNK 0 0.212 -1.802 -0.478 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.271 -2.009 -0.294 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.725 -2.071 1.103 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.184 -1.756 1.186 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.790 -2.498 2.320 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.884 -2.420 -0.019 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.332 -2.017 -0.086 0.00 0.00 C+0 HETATM 40 C UNK 0 -5.466 -0.504 -0.126 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.817 -0.122 -0.559 0.00 0.00 C+0 HETATM 42 C UNK 0 -6.818 -0.259 -2.105 0.00 0.00 C+0 HETATM 43 C UNK 0 -7.941 -0.947 -0.116 0.00 0.00 C+0 HETATM 44 O UNK 0 -8.665 -1.597 -0.923 0.00 0.00 O+0 HETATM 45 O UNK 0 -8.317 -1.093 1.223 0.00 0.00 O+0 HETATM 46 C UNK 0 -7.101 1.364 -0.273 0.00 0.00 C+0 HETATM 47 O UNK 0 -7.894 1.805 -1.363 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.136 2.257 -0.985 0.00 0.00 C+0 HETATM 49 O UNK 0 -10.115 1.354 -1.433 0.00 0.00 O+0 HETATM 50 C UNK 0 -11.300 1.542 -0.747 0.00 0.00 C+0 HETATM 51 C UNK 0 -12.488 1.168 -1.574 0.00 0.00 C+0 HETATM 52 O UNK 0 -12.364 0.759 -2.738 0.00 0.00 O+0 HETATM 53 O UNK 0 -13.733 1.293 -1.004 0.00 0.00 O+0 HETATM 54 C UNK 0 -11.467 2.905 -0.175 0.00 0.00 C+0 HETATM 55 O UNK 0 -11.105 2.997 1.178 0.00 0.00 O+0 HETATM 56 C UNK 0 -10.866 4.011 -0.987 0.00 0.00 C+0 HETATM 57 O UNK 0 -11.702 4.379 -2.063 0.00 0.00 O+0 HETATM 58 C UNK 0 -9.505 3.619 -1.451 0.00 0.00 C+0 HETATM 59 O UNK 0 -8.557 4.597 -1.192 0.00 0.00 O+0 HETATM 60 C UNK 0 -8.040 5.147 -2.361 0.00 0.00 C+0 HETATM 61 C UNK 0 -5.811 2.075 -0.342 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.772 1.655 0.663 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.885 2.571 1.838 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.832 0.177 1.036 0.00 0.00 C+0 HETATM 65 C UNK 0 -5.533 0.068 2.327 0.00 0.00 C+0 HETATM 66 C UNK 0 -3.395 -0.318 1.042 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.528 0.457 1.892 0.00 0.00 C+0 HETATM 68 C UNK 0 -1.059 0.107 1.970 0.00 0.00 C+0 HETATM 69 C UNK 0 -0.590 0.951 3.140 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.818 -1.352 2.080 0.00 0.00 C+0 HETATM 71 C UNK 0 -1.242 -1.675 3.534 0.00 0.00 C+0 HETATM 72 C UNK 0 0.559 -1.903 1.950 0.00 0.00 C+0 HETATM 73 C UNK 0 1.642 -1.132 2.624 0.00 0.00 C+0 HETATM 74 C UNK 0 3.053 -1.434 2.367 0.00 0.00 C+0 HETATM 75 C UNK 0 3.399 -2.522 1.401 0.00 0.00 C+0 HETATM 76 C UNK 0 3.308 -3.828 2.142 0.00 0.00 C+0 HETATM 77 O UNK 0 4.146 -3.944 3.239 0.00 0.00 O+0 HETATM 78 O UNK 0 8.648 -1.202 0.318 0.00 0.00 O+0 HETATM 79 H UNK 0 13.398 3.697 0.670 0.00 0.00 H+0 HETATM 80 H UNK 0 12.260 4.962 1.222 0.00 0.00 H+0 HETATM 81 H UNK 0 11.693 3.278 0.858 0.00 0.00 H+0 HETATM 82 H UNK 0 11.775 4.359 -3.380 0.00 0.00 H+0 HETATM 83 H UNK 0 10.550 5.594 -3.014 0.00 0.00 H+0 HETATM 84 H UNK 0 9.459 4.327 -4.514 0.00 0.00 H+0 HETATM 85 H UNK 0 8.776 3.813 -2.914 0.00 0.00 H+0 HETATM 86 H UNK 0 11.306 2.955 -5.032 0.00 0.00 H+0 HETATM 87 H UNK 0 11.715 1.493 -1.745 0.00 0.00 H+0 HETATM 88 H UNK 0 11.000 -0.038 0.084 0.00 0.00 H+0 HETATM 89 H UNK 0 6.684 -1.323 -2.635 0.00 0.00 H+0 HETATM 90 H UNK 0 6.110 0.221 -1.978 0.00 0.00 H+0 HETATM 91 H UNK 0 6.254 -0.274 0.208 0.00 0.00 H+0 HETATM 92 H UNK 0 8.376 -3.125 -1.387 0.00 0.00 H+0 HETATM 93 H UNK 0 7.123 -4.060 -0.390 0.00 0.00 H+0 HETATM 94 H UNK 0 9.236 -4.640 0.142 0.00 0.00 H+0 HETATM 95 H UNK 0 7.759 -1.800 2.424 0.00 0.00 H+0 HETATM 96 H UNK 0 7.151 -3.383 1.886 0.00 0.00 H+0 HETATM 97 H UNK 0 5.496 -2.279 2.956 0.00 0.00 H+0 HETATM 98 H UNK 0 5.657 -0.712 2.019 0.00 0.00 H+0 HETATM 99 H UNK 0 5.205 -3.495 0.839 0.00 0.00 H+0 HETATM 100 H UNK 0 4.157 -2.792 -2.240 0.00 0.00 H+0 HETATM 101 H UNK 0 4.822 -3.960 -1.059 0.00 0.00 H+0 HETATM 102 H UNK 0 5.890 -3.045 -2.110 0.00 0.00 H+0 HETATM 103 H UNK 0 4.214 -0.590 -1.906 0.00 0.00 H+0 HETATM 104 H UNK 0 4.424 0.195 -0.358 0.00 0.00 H+0 HETATM 105 H UNK 0 2.259 -0.178 0.073 0.00 0.00 H+0 HETATM 106 H UNK 0 2.137 -1.201 -1.440 0.00 0.00 H+0 HETATM 107 H UNK 0 2.682 -3.179 -0.453 0.00 0.00 H+0 HETATM 108 H UNK 0 1.535 -4.579 0.143 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.082 -4.185 -0.345 0.00 0.00 H+0 HETATM 110 H UNK 0 0.262 -4.478 1.361 0.00 0.00 H+0 HETATM 111 H UNK 0 0.424 -0.741 -0.569 0.00 0.00 H+0 HETATM 112 H UNK 0 0.481 -2.380 -1.407 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.608 -2.950 -0.819 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.720 -1.194 -0.933 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.676 -3.156 1.425 0.00 0.00 H+0 HETATM 116 H UNK 0 -3.852 -2.029 3.282 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.260 -3.509 2.314 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.840 -2.883 2.135 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.460 -2.157 -0.979 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.866 -3.522 0.138 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.686 -2.341 -1.117 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.022 -2.523 0.573 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.765 -0.237 -0.997 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.985 -1.333 -2.317 0.00 0.00 H+0 HETATM 125 H UNK 0 -7.711 0.280 -2.513 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.863 0.118 -2.480 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.722 -0.370 1.787 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.729 1.517 0.599 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.193 2.207 0.121 0.00 0.00 H+0 HETATM 130 H UNK 0 -11.293 0.808 0.102 0.00 0.00 H+0 HETATM 131 H UNK 0 -13.940 1.096 -0.023 0.00 0.00 H+0 HETATM 132 H UNK 0 -12.582 3.112 -0.171 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.741 2.570 1.776 0.00 0.00 H+0 HETATM 134 H UNK 0 -10.763 4.932 -0.369 0.00 0.00 H+0 HETATM 135 H UNK 0 -12.642 4.155 -1.899 0.00 0.00 H+0 HETATM 136 H UNK 0 -9.572 3.550 -2.583 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.851 5.626 -2.980 0.00 0.00 H+0 HETATM 138 H UNK 0 -7.311 5.935 -2.145 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.571 4.392 -3.026 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.005 3.161 -0.191 0.00 0.00 H+0 HETATM 141 H UNK 0 -5.435 2.017 -1.406 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.794 1.898 0.145 0.00 0.00 H+0 HETATM 143 H UNK 0 -5.954 2.886 1.946 0.00 0.00 H+0 HETATM 144 H UNK 0 -4.521 2.205 2.788 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.338 3.533 1.636 0.00 0.00 H+0 HETATM 146 H UNK 0 -6.351 0.825 2.392 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.905 0.274 3.220 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.012 -0.902 2.564 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.096 -0.056 -0.027 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.921 0.439 2.939 0.00 0.00 H+0 HETATM 151 H UNK 0 -2.518 1.571 1.668 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.601 0.591 1.059 0.00 0.00 H+0 HETATM 153 H UNK 0 -1.414 1.545 3.640 0.00 0.00 H+0 HETATM 154 H UNK 0 -0.189 0.375 3.989 0.00 0.00 H+0 HETATM 155 H UNK 0 0.094 1.794 2.812 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.325 -1.633 4.204 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.884 -0.923 3.982 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.535 -2.725 3.658 0.00 0.00 H+0 HETATM 159 H UNK 0 0.513 -2.865 2.579 0.00 0.00 H+0 HETATM 160 H UNK 0 1.495 -0.070 2.329 0.00 0.00 H+0 HETATM 161 H UNK 0 1.537 -1.245 3.748 0.00 0.00 H+0 HETATM 162 H UNK 0 3.647 -0.530 2.006 0.00 0.00 H+0 HETATM 163 H UNK 0 3.639 -1.685 3.308 0.00 0.00 H+0 HETATM 164 H UNK 0 3.701 -4.677 1.471 0.00 0.00 H+0 HETATM 165 H UNK 0 2.348 -4.196 2.423 0.00 0.00 H+0 HETATM 166 H UNK 0 3.619 -3.951 4.088 0.00 0.00 H+0 CONECT 1 2 79 80 81 CONECT 2 1 3 CONECT 3 2 4 5 CONECT 4 3 CONECT 5 3 6 82 83 CONECT 6 5 7 84 85 CONECT 7 6 8 9 13 CONECT 8 7 86 CONECT 9 7 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 17 CONECT 13 12 14 7 CONECT 14 13 15 87 CONECT 15 14 16 88 CONECT 16 15 17 78 CONECT 17 16 18 12 CONECT 18 17 19 89 90 CONECT 19 18 20 26 91 CONECT 20 19 21 23 78 CONECT 21 20 22 92 93 CONECT 22 21 94 CONECT 23 20 24 95 96 CONECT 24 23 25 97 98 CONECT 25 24 26 75 99 CONECT 26 25 27 28 19 CONECT 27 26 100 101 102 CONECT 28 26 29 103 104 CONECT 29 28 30 105 106 CONECT 30 29 31 75 107 CONECT 31 30 32 33 72 CONECT 32 31 108 109 110 CONECT 33 31 34 111 112 CONECT 34 33 35 113 114 CONECT 35 34 36 70 115 CONECT 36 35 37 38 66 CONECT 37 36 116 117 118 CONECT 38 36 39 119 120 CONECT 39 38 40 121 122 CONECT 40 39 41 64 123 CONECT 41 40 42 43 46 CONECT 42 41 124 125 126 CONECT 43 41 44 45 CONECT 44 43 CONECT 45 43 127 CONECT 46 41 47 61 128 CONECT 47 46 48 CONECT 48 47 49 58 129 CONECT 49 48 50 CONECT 50 49 51 54 130 CONECT 51 50 52 53 CONECT 52 51 CONECT 53 51 131 CONECT 54 50 55 56 132 CONECT 55 54 133 CONECT 56 54 57 58 134 CONECT 57 56 135 CONECT 58 56 59 48 136 CONECT 59 58 60 CONECT 60 59 137 138 139 CONECT 61 46 62 140 141 CONECT 62 61 63 64 142 CONECT 63 62 143 144 145 CONECT 64 62 65 66 40 CONECT 65 64 146 147 148 CONECT 66 64 67 36 149 CONECT 67 66 68 150 151 CONECT 68 67 69 70 152 CONECT 69 68 153 154 155 CONECT 70 68 71 72 35 CONECT 71 70 156 157 158 CONECT 72 70 73 31 159 CONECT 73 72 74 160 161 CONECT 74 73 75 162 163 CONECT 75 74 76 30 25 CONECT 76 75 77 164 165 CONECT 77 76 166 CONECT 78 20 16 CONECT 79 1 CONECT 80 1 CONECT 81 1 CONECT 82 5 CONECT 83 5 CONECT 84 6 CONECT 85 6 CONECT 86 8 CONECT 87 14 CONECT 88 15 CONECT 89 18 CONECT 90 18 CONECT 91 19 CONECT 92 21 CONECT 93 21 CONECT 94 22 CONECT 95 23 CONECT 96 23 CONECT 97 24 CONECT 98 24 CONECT 99 25 CONECT 100 27 CONECT 101 27 CONECT 102 27 CONECT 103 28 CONECT 104 28 CONECT 105 29 CONECT 106 29 CONECT 107 30 CONECT 108 32 CONECT 109 32 CONECT 110 32 CONECT 111 33 CONECT 112 33 CONECT 113 34 CONECT 114 34 CONECT 115 35 CONECT 116 37 CONECT 117 37 CONECT 118 37 CONECT 119 38 CONECT 120 38 CONECT 121 39 CONECT 122 39 CONECT 123 40 CONECT 124 42 CONECT 125 42 CONECT 126 42 CONECT 127 45 CONECT 128 46 CONECT 129 48 CONECT 130 50 CONECT 131 53 CONECT 132 54 CONECT 133 55 CONECT 134 56 CONECT 135 57 CONECT 136 58 CONECT 137 60 CONECT 138 60 CONECT 139 60 CONECT 140 61 CONECT 141 61 CONECT 142 62 CONECT 143 63 CONECT 144 63 CONECT 145 63 CONECT 146 65 CONECT 147 65 CONECT 148 65 CONECT 149 66 CONECT 150 67 CONECT 151 67 CONECT 152 68 CONECT 153 69 CONECT 154 69 CONECT 155 69 CONECT 156 71 CONECT 157 71 CONECT 158 71 CONECT 159 72 CONECT 160 73 CONECT 161 73 CONECT 162 74 CONECT 163 74 CONECT 164 76 CONECT 165 76 CONECT 166 77 MASTER 0 0 0 0 0 0 0 0 166 0 352 0 END SMILES for NP0004793 (KS-505a)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]7(C([H])([H])O[H])[C@]8([H])C([H])([H])C([H])([H])[C@@]9(OC%10=C(C%11=C(C([H])=C%10[H])[C@@](O[H])(OC%11=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]9([H])[C@]8(C([H])([H])[H])C([H])([H])C([H])([H])[C@]67[H])C([H])([H])O[H])[C@@]5(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]34[H])[C@]2(C(=O)O[H])C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0004793 (KS-505a)InChI=1S/C61H88O17/c1-30-25-40-54(4,21-15-39-57(40,7)31(2)26-42(58(39,8)52(70)71)75-51-48(74-10)46(66)45(65)47(76-51)49(67)68)35-13-19-53(3)36(56(30,35)6)16-22-59(28-62)37(53)14-20-55(5)38(59)17-23-60(29-63)41(55)27-32-34(77-60)12-11-33-44(32)50(69)78-61(33,72)24-18-43(64)73-9/h11-12,30-31,35-42,45-48,51,62-63,65-66,72H,13-29H2,1-10H3,(H,67,68)(H,70,71)/t30-,31-,35-,36-,37-,38-,39-,40+,41+,42-,45+,46+,47+,48-,51-,53-,54+,55-,56+,57+,58-,59-,60-,61+/m1/s1 3D Structure for NP0004793 (KS-505a) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C61H88O17 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1093.3580 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1092.60215 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,5R,6S,9R,10R,11R,13R,14R,15S,17R,18S,19R,22R,23R,26S,32S,38S,39R)-11-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-32-hydroxy-22,26-bis(hydroxymethyl)-32-(3-methoxy-3-oxopropyl)-2,6,10,13,14,17,18,39-octamethyl-34-oxo-27,33-dioxadecacyclo[20.19.0.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}.0^{23,39}.0^{26,38}.0^{28,36}.0^{31,35}]hentetraconta-28(36),29,31(35)-triene-10-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,5R,6S,9R,10R,11R,13R,14R,15S,17R,18S,19R,22R,23R,26S,32S,38S,39R)-11-{[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy}-32-hydroxy-22,26-bis(hydroxymethyl)-32-(3-methoxy-3-oxopropyl)-2,6,10,13,14,17,18,39-octamethyl-34-oxo-27,33-dioxadecacyclo[20.19.0.0^{2,19}.0^{5,18}.0^{6,15}.0^{9,14}.0^{23,39}.0^{26,38}.0^{28,36}.0^{31,35}]hentetraconta-28(36),29,31(35)-triene-10-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H]1[C@@H](O)[C@H](O)[C@H](OC1OC1C[C@@H](C)[C@]2(C)C3C[C@@H](C)[C@@]4(C)C(CC[C@@]5(C)C6CC[C@]7(C)C(CC[C@]8(CO)OC9=C(CC78)C7=C(C=C9)C(O)(CCC(=O)OC)OC7=O)[C@@]6(CO)CCC45)[C@]3(C)CCC2[C@@]1(C)C(O)=O)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C61H88O17/c1-30-25-40-54(4,21-15-39-57(40,7)31(2)26-42(58(39,8)52(70)71)75-51-48(74-10)46(66)45(65)47(76-51)49(67)68)35-13-19-53(3)36(56(30,35)6)16-22-59(28-62)37(53)14-20-55(5)38(59)17-23-60(29-63)41(55)27-32-34(77-60)12-11-33-44(32)50(69)78-61(33,72)24-18-43(64)73-9/h11-12,30-31,35-42,45-48,51,62-63,65-66,72H,13-29H2,1-10H3,(H,67,68)(H,70,71)/t30-,31-,35?,36?,37?,38?,39?,40?,41?,42?,45+,46+,47+,48-,51?,53-,54+,55-,56+,57+,58-,59-,60-,61?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DBIAGVXGCNWASW-JMNNKWMBSA-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 triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic 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 | NPA024710 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 145720599 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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