Showing NP-Card for Hibarimicin E (NP0004164)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 01:39:39 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:48:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004164 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hibarimicin E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Hibarimicin E is found in Microbispora and Microbispora rosea. Hibarimicin E was first documented in 2002 (PMID: 12014442). Based on a literature review very few articles have been published on 15-(9-{[(2S,6R)-5-{[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl)-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-5-{[(2S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0²,⁸.0⁴,⁹.0¹³,¹⁸]Nonadeca-1(11),12,15,18-tetraene-10,14,17-trione. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004164 (Hibarimicin E)
Mrv1652307012117503D
211224 0 0 0 0 999 V2000
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21136 1 6 0 0 0
22137 1 0 0 0 0
22138 1 0 0 0 0
22139 1 0 0 0 0
24140 1 6 0 0 0
25141 1 0 0 0 0
25142 1 0 0 0 0
25143 1 0 0 0 0
27144 1 1 0 0 0
28145 1 0 0 0 0
29146 1 6 0 0 0
31147 1 6 0 0 0
32148 1 0 0 0 0
32149 1 0 0 0 0
33150 1 6 0 0 0
34151 1 0 0 0 0
35152 1 1 0 0 0
36153 1 0 0 0 0
37154 1 1 0 0 0
38155 1 0 0 0 0
38156 1 0 0 0 0
38157 1 0 0 0 0
40158 1 1 0 0 0
41159 1 0 0 0 0
41160 1 0 0 0 0
43161 1 0 0 0 0
47162 1 0 0 0 0
47163 1 0 0 0 0
47164 1 0 0 0 0
50165 1 0 0 0 0
50166 1 0 0 0 0
50167 1 0 0 0 0
55168 1 0 0 0 0
55169 1 0 0 0 0
55170 1 0 0 0 0
60171 1 0 0 0 0
64172 1 0 0 0 0
71173 1 0 0 0 0
72174 1 6 0 0 0
73175 1 6 0 0 0
76176 1 0 0 0 0
76177 1 0 0 0 0
77178 1 0 0 0 0
77179 1 0 0 0 0
78180 1 0 0 0 0
78181 1 0 0 0 0
78182 1 0 0 0 0
79183 1 1 0 0 0
81184 1 1 0 0 0
82185 1 0 0 0 0
82186 1 0 0 0 0
83187 1 0 0 0 0
83188 1 0 0 0 0
84189 1 1 0 0 0
85190 1 0 0 0 0
86191 1 1 0 0 0
87192 1 0 0 0 0
87193 1 0 0 0 0
87194 1 0 0 0 0
89195 1 6 0 0 0
90196 1 0 0 0 0
91197 1 6 0 0 0
93198 1 1 0 0 0
94199 1 0 0 0 0
94200 1 0 0 0 0
95201 1 6 0 0 0
96202 1 0 0 0 0
97203 1 1 0 0 0
98204 1 0 0 0 0
99205 1 6 0 0 0
100206 1 0 0 0 0
100207 1 0 0 0 0
100208 1 0 0 0 0
103209 1 0 0 0 0
106210 1 0 0 0 0
111211 1 0 0 0 0
M END
3D MOL for NP0004164 (Hibarimicin E)
RDKit 3D
211224 0 0 0 0 0 0 0 0999 V2000
8.0553 4.3294 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1583 3.3383 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 2.4905 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 1.4113 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4268 0.5094 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6766 1.5939 1.1260 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0243 1.3523 0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9340 2.2607 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9322 1.4680 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3552 1.8468 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4178 1.3580 0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6504 1.2080 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 -0.0908 -0.8777 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1334 -0.0547 -2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3104 -0.8653 -2.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5558 -0.3406 -2.1359 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5624 -1.3100 -2.1584 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0667 0.8279 -2.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4726 0.9042 -3.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3677 1.8009 -3.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2421 0.0665 -0.7022 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3603 -0.4413 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0838 -0.5762 -0.2686 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4846 2.2700 -0.7002 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8709 1.6116 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6431 2.9326 0.1225 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6153 0.5933 2.2371 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2748 1.2262 3.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7958 -0.6805 2.0305 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7203 -1.3911 3.1721 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 -2.4968 3.4852 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1382 -2.4014 4.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7412 -3.7315 5.1418 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1869 -3.6654 6.4938 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7624 -4.8647 5.0631 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7543 -4.6490 6.0080 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0848 -4.7840 3.7046 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0537 -5.1049 2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -3.5460 3.6275 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4649 -0.3359 1.5187 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5740 -1.4768 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -0.9151 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1856 -1.7828 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -1.3003 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0969 -2.1739 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 -3.5259 0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5637 -4.3065 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3511 -1.7267 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3607 -2.6752 -0.4563 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.6139 -0.4093 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 0.1183 -0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1854 1.4368 -2.6835 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3046 1.8578 -3.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5523 1.4613 -2.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7569 2.2785 -3.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7121 1.0475 -1.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9871 1.5102 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2717 2.3999 -2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0485 1.0792 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8332 0.1871 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5381 -0.2822 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3803 -1.1683 1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 0.1353 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1154 -0.3054 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -1.1136 0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9955 -0.2765 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8068 -0.9569 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3564 0.0784 0.4870 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.3394 -0.7660 0.9103 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2714 0.2727 -1.0045 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4527 1.5809 -1.0329 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.8320 2.2904 0.0679 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6418 1.5530 0.8871 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3531 1.6228 2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5515 2.9525 2.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2171 2.7945 4.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.0747 1.8249 0.5495 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.9457 0.8851 1.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.8659 1.5553 1.8932 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.2889 1.4050 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9287 0.1330 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5807 -0.2222 3.3228 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.7023 -1.3067 3.2898 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8335 0.9560 3.9089 C 0 0 1 0 0 0 0 0 0 0 0 0
-14.4405 0.6909 5.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.6625 1.1268 3.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.1699 1.8151 -0.9695 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.4056 2.1920 -1.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6664 0.5396 -1.5423 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.6422 0.6536 -2.9256 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3040 -0.4097 -3.5574 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.5612 0.0324 -4.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4596 -0.3779 -5.7205 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.4403 0.3205 -6.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1591 -1.8640 -5.8362 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.0292 -2.2663 -7.1488 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8758 -2.1026 -5.1014 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1026 -3.1723 -4.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4104 -0.9751 -4.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 0.5162 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8211 1.8435 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6909 0.0472 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7735 0.9388 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 2.2651 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 0.4270 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 1.3428 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 2.5093 0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 0.6200 0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2488 -0.1946 -0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2222 4.2621 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6461 5.3742 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0764 4.3910 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 3.9341 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7254 2.7625 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5176 2.0562 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 3.2172 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2062 1.0595 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7145 2.6271 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4703 3.0616 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7709 1.6275 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8844 0.3731 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0310 1.3404 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3659 2.9582 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9126 0.3504 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0600 -0.7716 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2410 1.0184 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1797 -0.4601 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3588 -0.8338 -3.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
15.1153 -1.9237 -2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1032 -2.1919 -2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6223 0.1002 -4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1993 0.7529 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7125 1.9124 -3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0888 1.1426 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9671 -0.7468 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1104 0.3395 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8209 -1.3596 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1874 3.0610 -1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6901 1.4958 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4684 0.6085 -1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1448 2.3246 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6805 0.2650 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8138 0.8765 4.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3701 -1.2431 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1278 -2.8478 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 -1.6616 4.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 -2.1840 5.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6704 -3.9171 4.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7852 -2.8838 6.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3010 -5.8156 5.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9690 -3.9694 6.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2945 -5.5453 3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6744 -4.7897 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3220 -6.1962 2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0302 -4.5990 2.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8557 0.1919 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9962 -1.9953 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3993 -2.1730 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3130 -2.8439 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 -4.5021 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0573 -5.2263 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2746 -3.7830 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.8231 2.8158 -4.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 2.0451 -4.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7934 2.8634 -3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6798 -1.6602 1.9093 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4561 -1.4903 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5582 3.3132 2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8253 3.6960 2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.1447 2.7214 5.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6483 3.6544 4.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3288 2.8469 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6704 2.6685 1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8879 2.3030 1.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3150 1.4274 0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.7903 -0.7061 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.0433 0.3341 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.4728 -0.4574 3.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4587 -1.5896 2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.4456 1.8652 3.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0798 -0.3487 5.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5543 1.3386 5.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2320 0.9812 6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2244 2.9845 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0513 -0.7530 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 6
4 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 1
16 18 1 0
18 19 1 0
18 20 2 0
16 21 1 0
21 22 1 0
21 23 1 0
11 24 1 0
24 25 1 0
24 26 1 0
6 27 1 0
27 28 1 0
27 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
37 39 1 0
29 40 1 0
40 41 1 0
41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 46 1 0
46 47 1 0
45 48 1 0
48 49 1 0
49 50 1 0
48 51 2 0
51 52 1 0
52 53 2 0
53 54 1 0
54 55 1 0
53 56 1 0
56 57 2 0
56 58 1 0
58 59 2 0
59 60 1 0
59 61 1 0
61 62 2 0
62 63 1 0
63 64 1 0
63 65 2 0
65 66 1 0
66 67 2 0
62 68 1 0
68 69 2 0
68 70 1 0
70 71 1 6
70 72 1 0
72 73 1 0
73 74 1 0
74 75 1 0
75 76 1 1
76 77 1 0
77 78 1 0
75 79 1 0
79 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
84 85 1 0
84 86 1 0
86 87 1 0
86 88 1 0
79 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
95 96 1 0
95 97 1 0
97 98 1 0
97 99 1 0
99100 1 0
99101 1 0
51102 1 0
102103 1 0
102104 2 0
104105 1 0
105106 1 0
105107 2 0
107108 1 0
108109 2 0
108110 1 0
110111 1 6
110 4 1 0
26 8 1 0
39 31 1 0
110 40 1 0
23 13 1 0
107 42 1 0
104 44 1 0
66 52 1 0
75 70 1 0
88 81 1 0
101 93 1 0
65 58 1 0
91 72 1 0
73 61 1 0
1112 1 0
1113 1 0
1114 1 0
2115 1 0
2116 1 0
3117 1 0
3118 1 0
5119 1 0
6120 1 1
8121 1 1
9122 1 0
9123 1 0
10124 1 0
10125 1 0
11126 1 1
13127 1 6
14128 1 0
14129 1 0
15130 1 0
15131 1 0
17132 1 0
19133 1 0
19134 1 0
19135 1 0
21136 1 6
22137 1 0
22138 1 0
22139 1 0
24140 1 6
25141 1 0
25142 1 0
25143 1 0
27144 1 1
28145 1 0
29146 1 6
31147 1 6
32148 1 0
32149 1 0
33150 1 6
34151 1 0
35152 1 1
36153 1 0
37154 1 1
38155 1 0
38156 1 0
38157 1 0
40158 1 1
41159 1 0
41160 1 0
43161 1 0
47162 1 0
47163 1 0
47164 1 0
50165 1 0
50166 1 0
50167 1 0
55168 1 0
55169 1 0
55170 1 0
60171 1 0
64172 1 0
71173 1 0
72174 1 6
73175 1 6
76176 1 0
76177 1 0
77178 1 0
77179 1 0
78180 1 0
78181 1 0
78182 1 0
79183 1 1
81184 1 1
82185 1 0
82186 1 0
83187 1 0
83188 1 0
84189 1 1
85190 1 0
86191 1 1
87192 1 0
87193 1 0
87194 1 0
89195 1 6
90196 1 0
91197 1 6
93198 1 1
94199 1 0
94200 1 0
95201 1 6
96202 1 0
97203 1 1
98204 1 0
99205 1 6
100206 1 0
100207 1 0
100208 1 0
103209 1 0
106210 1 0
111211 1 0
M END
3D SDF for NP0004164 (Hibarimicin E)
Mrv1652307012117503D
211224 0 0 0 0 999 V2000
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> <DATABASE_ID>
NP0004164
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C2C(O[H])=C3C(=O)[C@]4(O[H])[C@@]([H])(C([H])([H])C3=C([H])C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1C1=C(OC([H])([H])[H])C(=O)C2=C(O[H])C3=C(C(O[H])=C2C1=O)C(=O)[C@]1(O[H])[C@]2([H])[C@@]3([H])O[C@@]1(C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H])[C@]([H])(O[H])[C@@]2([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@]([H])(O[H])[C@@]([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@](O[H])(C(=O)C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])[C@]4(O[H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H100O34/c1-12-19-74(95)71(109-40-17-15-38(27(4)102-40)106-41-18-21-73(94,30(7)78)31(8)105-41)61(90)64(107-42-24-36(80)53(82)28(5)103-42)34-23-32-22-33-45(55(84)44(32)69(92)76(34,74)96)56(85)49(67(100-11)63(33)98-9)48-57(86)46-47(60(89)66(48)99-10)58(87)50-51(59(46)88)70(93)77(97)52-65(50)111-75(77,20-13-2)72(110-39-16-14-35(79)26(3)101-39)62(91)68(52)108-43-25-37(81)54(83)29(6)104-43/h22,26-29,31,34-43,52-54,61-62,64-65,68,71-72,79-85,87-88,90-91,94-97H,12-21,23-25H2,1-11H3/t26-,27-,28+,29+,31+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,52-,53+,54+,61+,62-,64+,65+,68+,71-,72-,73-,74-,75+,76-,77-/m1/s1
> <INCHI_KEY>
QETQXVGQENIMIR-XYHXNMECSA-N
> <FORMULA>
C77H100O34
> <MOLECULAR_WEIGHT>
1569.613
> <EXACT_MASS>
1568.6096003
> <JCHEM_ACCEPTOR_COUNT>
34
> <JCHEM_ATOM_COUNT>
211
> <JCHEM_AVERAGE_POLARIZABILITY>
165.21071510057027
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,4S,5R,6R,7S,8R,9S)-15-[(6aS,7S,8S,9R,10R,10aS)-9-{[(2S,5S,6R)-5-{[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-5-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
> <ALOGPS_LOGP>
1.47
> <JCHEM_LOGP>
3.5087499013333314
> <ALOGPS_LOGS>
-2.98
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
14
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.391999801559046
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.823238384231181
> <JCHEM_PKA_STRONGEST_BASIC>
-3.8934670292418483
> <JCHEM_POLAR_SURFACE_AREA>
518.0200000000001
> <JCHEM_REFRACTIVITY>
377.14499999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.63e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,6R,7S,8R,9S)-15-[(6aS,7S,8S,9R,10R,10aS)-9-{[(2S,5S,6R)-5-{[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-5-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004164 (Hibarimicin E)
RDKit 3D
211224 0 0 0 0 0 0 0 0999 V2000
8.0553 4.3294 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1583 3.3383 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2932 2.4905 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6916 1.4113 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4268 0.5094 -0.8323 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6766 1.5939 1.1260 C 0 0 2 0 0 0 0 0 0 0 0 0
9.0243 1.3523 0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9340 2.2607 1.0740 C 0 0 1 0 0 0 0 0 0 0 0 0
10.9322 1.4680 1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3552 1.8468 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4178 1.3580 0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6504 1.2080 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9452 -0.0908 -0.8777 C 0 0 1 0 0 0 0 0 0 0 0 0
14.1334 -0.0547 -2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1856 -1.7828 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -1.3003 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1469 -3.5259 0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
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-13.6625 1.1268 3.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.7735 0.9388 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 2.2651 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0236 0.4270 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1888 1.3428 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9627 2.5093 0.8409 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 0.6200 0.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2488 -0.1946 -0.7974 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2222 4.2621 0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6461 5.3742 -1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0764 4.3910 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4540 3.9341 -2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7254 2.7625 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5176 2.0562 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 3.2172 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2062 1.0595 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7145 2.6271 1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4703 3.0616 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7709 1.6275 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8844 0.3731 1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0310 1.3404 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3659 2.9582 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9126 0.3504 0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0600 -0.7716 -0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2410 1.0184 -2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
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18.6223 0.1002 -4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1993 0.7529 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
18.7125 1.9124 -3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.1448 2.3246 -2.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6805 0.2650 2.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8138 0.8765 4.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3701 -1.2431 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1278 -2.8478 2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9524 -1.6616 4.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3827 -2.1840 5.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.9690 -3.9694 6.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2945 -5.5453 3.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8557 0.1919 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004164 (Hibarimicin E)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 8.055 4.329 -0.999 0.00 0.00 C+0 HETATM 2 C UNK 0 7.158 3.338 -1.636 0.00 0.00 C+0 HETATM 3 C UNK 0 6.293 2.490 -0.854 0.00 0.00 C+0 HETATM 4 C UNK 0 6.692 1.411 0.083 0.00 0.00 C+0 HETATM 5 O UNK 0 7.427 0.509 -0.832 0.00 0.00 O+0 HETATM 6 C UNK 0 7.677 1.594 1.126 0.00 0.00 C+0 HETATM 7 O UNK 0 9.024 1.352 0.641 0.00 0.00 O+0 HETATM 8 C UNK 0 9.934 2.261 1.074 0.00 0.00 C+0 HETATM 9 C UNK 0 10.932 1.468 1.954 0.00 0.00 C+0 HETATM 10 C UNK 0 12.355 1.847 1.505 0.00 0.00 C+0 HETATM 11 C UNK 0 12.418 1.358 0.078 0.00 0.00 C+0 HETATM 12 O UNK 0 13.650 1.208 -0.456 0.00 0.00 O+0 HETATM 13 C UNK 0 13.945 -0.091 -0.878 0.00 0.00 C+0 HETATM 14 C UNK 0 14.133 -0.055 -2.364 0.00 0.00 C+0 HETATM 15 C UNK 0 15.310 -0.865 -2.780 0.00 0.00 C+0 HETATM 16 C UNK 0 16.556 -0.341 -2.136 0.00 0.00 C+0 HETATM 17 O UNK 0 17.562 -1.310 -2.158 0.00 0.00 O+0 HETATM 18 C UNK 0 17.067 0.828 -2.860 0.00 0.00 C+0 HETATM 19 C UNK 0 18.473 0.904 -3.394 0.00 0.00 C+0 HETATM 20 O UNK 0 16.368 1.801 -3.064 0.00 0.00 O+0 HETATM 21 C UNK 0 16.242 0.067 -0.702 0.00 0.00 C+0 HETATM 22 C UNK 0 17.360 -0.441 0.177 0.00 0.00 C+0 HETATM 23 O UNK 0 15.084 -0.576 -0.269 0.00 0.00 O+0 HETATM 24 C UNK 0 11.485 2.270 -0.700 0.00 0.00 C+0 HETATM 25 C UNK 0 10.871 1.612 -1.903 0.00 0.00 C+0 HETATM 26 O UNK 0 10.643 2.933 0.123 0.00 0.00 O+0 HETATM 27 C UNK 0 7.615 0.593 2.237 0.00 0.00 C+0 HETATM 28 O UNK 0 7.275 1.226 3.433 0.00 0.00 O+0 HETATM 29 C UNK 0 6.796 -0.681 2.030 0.00 0.00 C+0 HETATM 30 O UNK 0 6.720 -1.391 3.172 0.00 0.00 O+0 HETATM 31 C UNK 0 7.400 -2.497 3.485 0.00 0.00 C+0 HETATM 32 C UNK 0 8.138 -2.401 4.803 0.00 0.00 C+0 HETATM 33 C UNK 0 8.741 -3.732 5.142 0.00 0.00 C+0 HETATM 34 O UNK 0 9.187 -3.665 6.494 0.00 0.00 O+0 HETATM 35 C UNK 0 7.762 -4.865 5.063 0.00 0.00 C+0 HETATM 36 O UNK 0 6.754 -4.649 6.008 0.00 0.00 O+0 HETATM 37 C UNK 0 7.085 -4.784 3.705 0.00 0.00 C+0 HETATM 38 C UNK 0 8.054 -5.105 2.602 0.00 0.00 C+0 HETATM 39 O UNK 0 6.497 -3.546 3.628 0.00 0.00 O+0 HETATM 40 C UNK 0 5.465 -0.336 1.519 0.00 0.00 C+0 HETATM 41 C UNK 0 4.574 -1.477 1.134 0.00 0.00 C+0 HETATM 42 C UNK 0 3.235 -0.915 0.688 0.00 0.00 C+0 HETATM 43 C UNK 0 2.186 -1.783 0.558 0.00 0.00 C+0 HETATM 44 C UNK 0 0.951 -1.300 0.191 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.097 -2.174 0.046 0.00 0.00 C+0 HETATM 46 O UNK 0 0.147 -3.526 0.291 0.00 0.00 O+0 HETATM 47 C UNK 0 0.564 -4.306 -0.834 0.00 0.00 C+0 HETATM 48 C UNK 0 -1.351 -1.727 -0.331 0.00 0.00 C+0 HETATM 49 O UNK 0 -2.361 -2.675 -0.456 0.00 0.00 O+0 HETATM 50 C UNK 0 -2.575 -3.324 -1.681 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.614 -0.409 -0.577 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.961 0.118 -0.894 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.189 0.968 -1.867 0.00 0.00 C+0 HETATM 54 O UNK 0 -2.185 1.437 -2.684 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.305 1.858 -3.999 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.552 1.461 -2.117 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.757 2.279 -3.052 0.00 0.00 O+0 HETATM 58 C UNK 0 -5.712 1.048 -1.325 0.00 0.00 C+0 HETATM 59 C UNK 0 -6.987 1.510 -1.569 0.00 0.00 C+0 HETATM 60 O UNK 0 -7.272 2.400 -2.562 0.00 0.00 O+0 HETATM 61 C UNK 0 -8.049 1.079 -0.795 0.00 0.00 C+0 HETATM 62 C UNK 0 -7.833 0.187 0.217 0.00 0.00 C+0 HETATM 63 C UNK 0 -6.538 -0.282 0.469 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.380 -1.168 1.489 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.471 0.135 -0.286 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.115 -0.305 -0.092 0.00 0.00 C+0 HETATM 67 O UNK 0 -3.876 -1.114 0.832 0.00 0.00 O+0 HETATM 68 C UNK 0 -8.995 -0.277 0.982 0.00 0.00 C+0 HETATM 69 O UNK 0 -8.807 -0.957 2.028 0.00 0.00 O+0 HETATM 70 C UNK 0 -10.356 0.078 0.487 0.00 0.00 C+0 HETATM 71 O UNK 0 -11.339 -0.766 0.910 0.00 0.00 O+0 HETATM 72 C UNK 0 -10.271 0.273 -1.004 0.00 0.00 C+0 HETATM 73 C UNK 0 -9.453 1.581 -1.033 0.00 0.00 C+0 HETATM 74 O UNK 0 -9.832 2.290 0.068 0.00 0.00 O+0 HETATM 75 C UNK 0 -10.642 1.553 0.887 0.00 0.00 C+0 HETATM 76 C UNK 0 -10.353 1.623 2.346 0.00 0.00 C+0 HETATM 77 C UNK 0 -10.552 2.953 2.994 0.00 0.00 C+0 HETATM 78 C UNK 0 -10.217 2.795 4.466 0.00 0.00 C+0 HETATM 79 C UNK 0 -12.075 1.825 0.550 0.00 0.00 C+0 HETATM 80 O UNK 0 -12.946 0.885 1.100 0.00 0.00 O+0 HETATM 81 C UNK 0 -13.866 1.555 1.893 0.00 0.00 C+0 HETATM 82 C UNK 0 -15.289 1.405 1.442 0.00 0.00 C+0 HETATM 83 C UNK 0 -15.929 0.133 1.904 0.00 0.00 C+0 HETATM 84 C UNK 0 -15.581 -0.222 3.323 0.00 0.00 C+0 HETATM 85 O UNK 0 -14.702 -1.307 3.290 0.00 0.00 O+0 HETATM 86 C UNK 0 -14.834 0.956 3.909 0.00 0.00 C+0 HETATM 87 C UNK 0 -14.441 0.691 5.350 0.00 0.00 C+0 HETATM 88 O UNK 0 -13.662 1.127 3.199 0.00 0.00 O+0 HETATM 89 C UNK 0 -12.170 1.815 -0.970 0.00 0.00 C+0 HETATM 90 O UNK 0 -13.406 2.192 -1.448 0.00 0.00 O+0 HETATM 91 C UNK 0 -11.666 0.540 -1.542 0.00 0.00 C+0 HETATM 92 O UNK 0 -11.642 0.654 -2.926 0.00 0.00 O+0 HETATM 93 C UNK 0 -12.304 -0.410 -3.557 0.00 0.00 C+0 HETATM 94 C UNK 0 -13.561 0.032 -4.272 0.00 0.00 C+0 HETATM 95 C UNK 0 -13.460 -0.378 -5.721 0.00 0.00 C+0 HETATM 96 O UNK 0 -12.440 0.321 -6.382 0.00 0.00 O+0 HETATM 97 C UNK 0 -13.159 -1.864 -5.836 0.00 0.00 C+0 HETATM 98 O UNK 0 -13.029 -2.266 -7.149 0.00 0.00 O+0 HETATM 99 C UNK 0 -11.876 -2.103 -5.101 0.00 0.00 C+0 HETATM 100 C UNK 0 -12.103 -3.172 -4.056 0.00 0.00 C+0 HETATM 101 O UNK 0 -11.410 -0.975 -4.450 0.00 0.00 O+0 HETATM 102 C UNK 0 -0.547 0.516 -0.437 0.00 0.00 C+0 HETATM 103 O UNK 0 -0.821 1.843 -0.688 0.00 0.00 O+0 HETATM 104 C UNK 0 0.691 0.047 -0.064 0.00 0.00 C+0 HETATM 105 C UNK 0 1.774 0.939 0.068 0.00 0.00 C+0 HETATM 106 O UNK 0 1.592 2.265 -0.171 0.00 0.00 O+0 HETATM 107 C UNK 0 3.024 0.427 0.443 0.00 0.00 C+0 HETATM 108 C UNK 0 4.189 1.343 0.578 0.00 0.00 C+0 HETATM 109 O UNK 0 3.963 2.509 0.841 0.00 0.00 O+0 HETATM 110 C UNK 0 5.469 0.620 0.364 0.00 0.00 C+0 HETATM 111 O UNK 0 5.249 -0.195 -0.797 0.00 0.00 O+0 HETATM 112 H UNK 0 8.222 4.262 0.072 0.00 0.00 H+0 HETATM 113 H UNK 0 7.646 5.374 -1.249 0.00 0.00 H+0 HETATM 114 H UNK 0 9.076 4.391 -1.485 0.00 0.00 H+0 HETATM 115 H UNK 0 6.454 3.934 -2.322 0.00 0.00 H+0 HETATM 116 H UNK 0 7.725 2.763 -2.469 0.00 0.00 H+0 HETATM 117 H UNK 0 5.518 2.056 -1.575 0.00 0.00 H+0 HETATM 118 H UNK 0 5.627 3.217 -0.256 0.00 0.00 H+0 HETATM 119 H UNK 0 8.206 1.060 -1.053 0.00 0.00 H+0 HETATM 120 H UNK 0 7.715 2.627 1.618 0.00 0.00 H+0 HETATM 121 H UNK 0 9.470 3.062 1.733 0.00 0.00 H+0 HETATM 122 H UNK 0 10.771 1.628 3.014 0.00 0.00 H+0 HETATM 123 H UNK 0 10.884 0.373 1.710 0.00 0.00 H+0 HETATM 124 H UNK 0 13.031 1.340 2.199 0.00 0.00 H+0 HETATM 125 H UNK 0 12.366 2.958 1.566 0.00 0.00 H+0 HETATM 126 H UNK 0 11.913 0.350 0.060 0.00 0.00 H+0 HETATM 127 H UNK 0 13.060 -0.772 -0.676 0.00 0.00 H+0 HETATM 128 H UNK 0 14.241 1.018 -2.681 0.00 0.00 H+0 HETATM 129 H UNK 0 13.180 -0.460 -2.836 0.00 0.00 H+0 HETATM 130 H UNK 0 15.359 -0.834 -3.896 0.00 0.00 H+0 HETATM 131 H UNK 0 15.115 -1.924 -2.492 0.00 0.00 H+0 HETATM 132 H UNK 0 17.103 -2.192 -2.270 0.00 0.00 H+0 HETATM 133 H UNK 0 18.622 0.100 -4.132 0.00 0.00 H+0 HETATM 134 H UNK 0 19.199 0.753 -2.552 0.00 0.00 H+0 HETATM 135 H UNK 0 18.712 1.912 -3.787 0.00 0.00 H+0 HETATM 136 H UNK 0 16.089 1.143 -0.673 0.00 0.00 H+0 HETATM 137 H UNK 0 16.967 -0.747 1.189 0.00 0.00 H+0 HETATM 138 H UNK 0 18.110 0.340 0.401 0.00 0.00 H+0 HETATM 139 H UNK 0 17.821 -1.360 -0.257 0.00 0.00 H+0 HETATM 140 H UNK 0 12.187 3.061 -1.132 0.00 0.00 H+0 HETATM 141 H UNK 0 11.690 1.496 -2.665 0.00 0.00 H+0 HETATM 142 H UNK 0 10.468 0.609 -1.733 0.00 0.00 H+0 HETATM 143 H UNK 0 10.145 2.325 -2.348 0.00 0.00 H+0 HETATM 144 H UNK 0 8.681 0.265 2.440 0.00 0.00 H+0 HETATM 145 H UNK 0 7.814 0.877 4.169 0.00 0.00 H+0 HETATM 146 H UNK 0 7.370 -1.243 1.305 0.00 0.00 H+0 HETATM 147 H UNK 0 8.128 -2.848 2.721 0.00 0.00 H+0 HETATM 148 H UNK 0 8.952 -1.662 4.816 0.00 0.00 H+0 HETATM 149 H UNK 0 7.383 -2.184 5.621 0.00 0.00 H+0 HETATM 150 H UNK 0 9.670 -3.917 4.560 0.00 0.00 H+0 HETATM 151 H UNK 0 8.785 -2.884 6.953 0.00 0.00 H+0 HETATM 152 H UNK 0 8.301 -5.816 5.212 0.00 0.00 H+0 HETATM 153 H UNK 0 6.969 -3.969 6.677 0.00 0.00 H+0 HETATM 154 H UNK 0 6.295 -5.545 3.672 0.00 0.00 H+0 HETATM 155 H UNK 0 7.674 -4.790 1.607 0.00 0.00 H+0 HETATM 156 H UNK 0 8.322 -6.196 2.599 0.00 0.00 H+0 HETATM 157 H UNK 0 9.030 -4.599 2.753 0.00 0.00 H+0 HETATM 158 H UNK 0 4.856 0.192 2.345 0.00 0.00 H+0 HETATM 159 H UNK 0 4.996 -1.995 0.264 0.00 0.00 H+0 HETATM 160 H UNK 0 4.399 -2.173 1.991 0.00 0.00 H+0 HETATM 161 H UNK 0 2.313 -2.844 0.743 0.00 0.00 H+0 HETATM 162 H UNK 0 1.635 -4.502 -0.862 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.057 -5.226 -0.811 0.00 0.00 H+0 HETATM 164 H UNK 0 0.275 -3.783 -1.768 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.258 -4.400 -1.615 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.647 -3.362 -1.984 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.022 -2.827 -2.511 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.694 1.054 -4.663 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.823 2.816 -4.111 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.265 2.045 -4.389 0.00 0.00 H+0 HETATM 171 H UNK 0 -6.793 2.863 -3.233 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.680 -1.660 1.909 0.00 0.00 H+0 HETATM 173 H UNK 0 -11.456 -1.490 0.241 0.00 0.00 H+0 HETATM 174 H UNK 0 -9.776 -0.537 -1.538 0.00 0.00 H+0 HETATM 175 H UNK 0 -9.515 2.078 -1.996 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.272 1.320 2.466 0.00 0.00 H+0 HETATM 177 H UNK 0 -10.922 0.810 2.855 0.00 0.00 H+0 HETATM 178 H UNK 0 -11.558 3.313 2.805 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.825 3.696 2.596 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.691 1.834 4.644 0.00 0.00 H+0 HETATM 181 H UNK 0 -11.145 2.721 5.092 0.00 0.00 H+0 HETATM 182 H UNK 0 -9.648 3.654 4.827 0.00 0.00 H+0 HETATM 183 H UNK 0 -12.329 2.847 0.879 0.00 0.00 H+0 HETATM 184 H UNK 0 -13.670 2.668 1.888 0.00 0.00 H+0 HETATM 185 H UNK 0 -15.888 2.303 1.767 0.00 0.00 H+0 HETATM 186 H UNK 0 -15.315 1.427 0.334 0.00 0.00 H+0 HETATM 187 H UNK 0 -15.790 -0.706 1.200 0.00 0.00 H+0 HETATM 188 H UNK 0 -17.043 0.334 1.919 0.00 0.00 H+0 HETATM 189 H UNK 0 -16.473 -0.457 3.941 0.00 0.00 H+0 HETATM 190 H UNK 0 -14.459 -1.590 2.387 0.00 0.00 H+0 HETATM 191 H UNK 0 -15.446 1.865 3.824 0.00 0.00 H+0 HETATM 192 H UNK 0 -14.080 -0.349 5.460 0.00 0.00 H+0 HETATM 193 H UNK 0 -13.554 1.339 5.545 0.00 0.00 H+0 HETATM 194 H UNK 0 -15.232 0.981 6.048 0.00 0.00 H+0 HETATM 195 H UNK 0 -11.448 2.627 -1.295 0.00 0.00 H+0 HETATM 196 H UNK 0 -13.954 1.424 -1.759 0.00 0.00 H+0 HETATM 197 H UNK 0 -12.281 -0.313 -1.234 0.00 0.00 H+0 HETATM 198 H UNK 0 -12.638 -1.086 -2.745 0.00 0.00 H+0 HETATM 199 H UNK 0 -14.460 -0.458 -3.863 0.00 0.00 H+0 HETATM 200 H UNK 0 -13.671 1.143 -4.274 0.00 0.00 H+0 HETATM 201 H UNK 0 -14.389 -0.142 -6.272 0.00 0.00 H+0 HETATM 202 H UNK 0 -12.482 1.299 -6.183 0.00 0.00 H+0 HETATM 203 H UNK 0 -13.991 -2.458 -5.392 0.00 0.00 H+0 HETATM 204 H UNK 0 -12.143 -2.656 -7.367 0.00 0.00 H+0 HETATM 205 H UNK 0 -11.113 -2.463 -5.855 0.00 0.00 H+0 HETATM 206 H UNK 0 -11.602 -2.907 -3.097 0.00 0.00 H+0 HETATM 207 H UNK 0 -11.717 -4.158 -4.406 0.00 0.00 H+0 HETATM 208 H UNK 0 -13.181 -3.294 -3.906 0.00 0.00 H+0 HETATM 209 H UNK 0 -0.312 2.643 -0.588 0.00 0.00 H+0 HETATM 210 H UNK 0 2.224 2.985 -0.147 0.00 0.00 H+0 HETATM 211 H UNK 0 6.051 -0.753 -0.875 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 115 116 CONECT 3 2 4 117 118 CONECT 4 3 5 6 110 CONECT 5 4 119 CONECT 6 4 7 27 120 CONECT 7 6 8 CONECT 8 7 9 26 121 CONECT 9 8 10 122 123 CONECT 10 9 11 124 125 CONECT 11 10 12 24 126 CONECT 12 11 13 CONECT 13 12 14 23 127 CONECT 14 13 15 128 129 CONECT 15 14 16 130 131 CONECT 16 15 17 18 21 CONECT 17 16 132 CONECT 18 16 19 20 CONECT 19 18 133 134 135 CONECT 20 18 CONECT 21 16 22 23 136 CONECT 22 21 137 138 139 CONECT 23 21 13 CONECT 24 11 25 26 140 CONECT 25 24 141 142 143 CONECT 26 24 8 CONECT 27 6 28 29 144 CONECT 28 27 145 CONECT 29 27 30 40 146 CONECT 30 29 31 CONECT 31 30 32 39 147 CONECT 32 31 33 148 149 CONECT 33 32 34 35 150 CONECT 34 33 151 CONECT 35 33 36 37 152 CONECT 36 35 153 CONECT 37 35 38 39 154 CONECT 38 37 155 156 157 CONECT 39 37 31 CONECT 40 29 41 110 158 CONECT 41 40 42 159 160 CONECT 42 41 43 107 CONECT 43 42 44 161 CONECT 44 43 45 104 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 162 163 164 CONECT 48 45 49 51 CONECT 49 48 50 CONECT 50 49 165 166 167 CONECT 51 48 52 102 CONECT 52 51 53 66 CONECT 53 52 54 56 CONECT 54 53 55 CONECT 55 54 168 169 170 CONECT 56 53 57 58 CONECT 57 56 CONECT 58 56 59 65 CONECT 59 58 60 61 CONECT 60 59 171 CONECT 61 59 62 73 CONECT 62 61 63 68 CONECT 63 62 64 65 CONECT 64 63 172 CONECT 65 63 66 58 CONECT 66 65 67 52 CONECT 67 66 CONECT 68 62 69 70 CONECT 69 68 CONECT 70 68 71 72 75 CONECT 71 70 173 CONECT 72 70 73 91 174 CONECT 73 72 74 61 175 CONECT 74 73 75 CONECT 75 74 76 79 70 CONECT 76 75 77 176 177 CONECT 77 76 78 178 179 CONECT 78 77 180 181 182 CONECT 79 75 80 89 183 CONECT 80 79 81 CONECT 81 80 82 88 184 CONECT 82 81 83 185 186 CONECT 83 82 84 187 188 CONECT 84 83 85 86 189 CONECT 85 84 190 CONECT 86 84 87 88 191 CONECT 87 86 192 193 194 CONECT 88 86 81 CONECT 89 79 90 91 195 CONECT 90 89 196 CONECT 91 89 92 72 197 CONECT 92 91 93 CONECT 93 92 94 101 198 CONECT 94 93 95 199 200 CONECT 95 94 96 97 201 CONECT 96 95 202 CONECT 97 95 98 99 203 CONECT 98 97 204 CONECT 99 97 100 101 205 CONECT 100 99 206 207 208 CONECT 101 99 93 CONECT 102 51 103 104 CONECT 103 102 209 CONECT 104 102 105 44 CONECT 105 104 106 107 CONECT 106 105 210 CONECT 107 105 108 42 CONECT 108 107 109 110 CONECT 109 108 CONECT 110 108 111 4 40 CONECT 111 110 211 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 2 CONECT 116 2 CONECT 117 3 CONECT 118 3 CONECT 119 5 CONECT 120 6 CONECT 121 8 CONECT 122 9 CONECT 123 9 CONECT 124 10 CONECT 125 10 CONECT 126 11 CONECT 127 13 CONECT 128 14 CONECT 129 14 CONECT 130 15 CONECT 131 15 CONECT 132 17 CONECT 133 19 CONECT 134 19 CONECT 135 19 CONECT 136 21 CONECT 137 22 CONECT 138 22 CONECT 139 22 CONECT 140 24 CONECT 141 25 CONECT 142 25 CONECT 143 25 CONECT 144 27 CONECT 145 28 CONECT 146 29 CONECT 147 31 CONECT 148 32 CONECT 149 32 CONECT 150 33 CONECT 151 34 CONECT 152 35 CONECT 153 36 CONECT 154 37 CONECT 155 38 CONECT 156 38 CONECT 157 38 CONECT 158 40 CONECT 159 41 CONECT 160 41 CONECT 161 43 CONECT 162 47 CONECT 163 47 CONECT 164 47 CONECT 165 50 CONECT 166 50 CONECT 167 50 CONECT 168 55 CONECT 169 55 CONECT 170 55 CONECT 171 60 CONECT 172 64 CONECT 173 71 CONECT 174 72 CONECT 175 73 CONECT 176 76 CONECT 177 76 CONECT 178 77 CONECT 179 77 CONECT 180 78 CONECT 181 78 CONECT 182 78 CONECT 183 79 CONECT 184 81 CONECT 185 82 CONECT 186 82 CONECT 187 83 CONECT 188 83 CONECT 189 84 CONECT 190 85 CONECT 191 86 CONECT 192 87 CONECT 193 87 CONECT 194 87 CONECT 195 89 CONECT 196 90 CONECT 197 91 CONECT 198 93 CONECT 199 94 CONECT 200 94 CONECT 201 95 CONECT 202 96 CONECT 203 97 CONECT 204 98 CONECT 205 99 CONECT 206 100 CONECT 207 100 CONECT 208 100 CONECT 209 103 CONECT 210 106 CONECT 211 111 MASTER 0 0 0 0 0 0 0 0 211 0 448 0 END SMILES for NP0004164 (Hibarimicin E)[H]OC1=C2C(O[H])=C3C(=O)[C@]4(O[H])[C@@]([H])(C([H])([H])C3=C([H])C2=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1C1=C(OC([H])([H])[H])C(=O)C2=C(O[H])C3=C(C(O[H])=C2C1=O)C(=O)[C@]1(O[H])[C@]2([H])[C@@]3([H])O[C@@]1(C([H])([H])C([H])([H])C([H])([H])[H])[C@]([H])(O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C1([H])[H])[C@]([H])(O[H])[C@@]2([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@]([H])(O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C1([H])[H])[C@]([H])(O[H])[C@@]([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@](O[H])(C(=O)C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])[C@]4(O[H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0004164 (Hibarimicin E)InChI=1S/C77H100O34/c1-12-19-74(95)71(109-40-17-15-38(27(4)102-40)106-41-18-21-73(94,30(7)78)31(8)105-41)61(90)64(107-42-24-36(80)53(82)28(5)103-42)34-23-32-22-33-45(55(84)44(32)69(92)76(34,74)96)56(85)49(67(100-11)63(33)98-9)48-57(86)46-47(60(89)66(48)99-10)58(87)50-51(59(46)88)70(93)77(97)52-65(50)111-75(77,20-13-2)72(110-39-16-14-35(79)26(3)101-39)62(91)68(52)108-43-25-37(81)54(83)29(6)104-43/h22,26-29,31,34-43,52-54,61-62,64-65,68,71-72,79-85,87-88,90-91,94-97H,12-21,23-25H2,1-11H3/t26-,27-,28+,29+,31+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,52-,53+,54+,61+,62-,64+,65+,68+,71-,72-,73-,74-,75+,76-,77-/m1/s1 3D Structure for NP0004164 (Hibarimicin E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H100O34 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1569.6130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1568.60960 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,4S,5R,6R,7S,8R,9S)-15-[(6aS,7S,8S,9R,10R,10aS)-9-{[(2S,5S,6R)-5-{[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6,6a,7,8,9,10,10a,11-octahydrotetracen-2-yl]-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-5-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,4S,5R,6R,7S,8R,9S)-15-[(6aS,7S,8S,9R,10R,10aS)-9-{[(2S,5S,6R)-5-{[(2R,5S,6S)-5-acetyl-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,8,10,10a,12-pentahydroxy-3,4-dimethoxy-11-oxo-10-propyl-6a,7,8,9-tetrahydro-6H-tetracen-2-yl]-7-{[(2S,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6,9,12,19-tetrahydroxy-5-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-16-methoxy-4-propyl-3-oxapentacyclo[9.8.0.0^{2,8}.0^{4,9}.0^{13,18}]nonadeca-1(11),12,15,18-tetraene-10,14,17-trione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC12OC3C(C(O[C@H]4C[C@@H](O)[C@@H](O)[C@H](C)O4)C(O)C1O[C@H]1CCC(O)[C@@H](C)O1)C2(O)C(=O)C1=C(O)C2=C(C(O)=C31)C(=O)C(OC)=C(C2=O)C1=C(O)C2=C(O)C3=C(CC4C(O[C@H]5C[C@@H](O)[C@@H](O)[C@H](C)O5)C(O)C(O[C@H]5CCC(O[C@H]6CC[C@](O)([C@H](C)O6)C(C)=O)[C@@H](C)O5)C(O)(CCC)C4(O)C3=O)C=C2C(OC)=C1OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H100O34/c1-12-19-74(95)71(109-40-17-15-38(27(4)102-40)106-41-18-21-73(94,30(7)78)31(8)105-41)61(90)64(107-42-24-36(80)53(82)28(5)103-42)34-23-32-22-33-45(55(84)44(32)69(92)76(34,74)96)56(85)49(67(100-11)63(33)98-9)48-57(86)46-47(60(89)66(48)99-10)58(87)50-51(59(46)88)70(93)77(97)52-65(50)111-75(77,20-13-2)72(110-39-16-14-35(79)26(3)101-39)62(91)68(52)108-43-25-37(81)54(83)29(6)104-43/h22,26-29,31,34-43,52-54,61-62,64-65,68,71-72,79-85,87-88,90-91,94-97H,12-21,23-25H2,1-11H3/t26-,27-,28+,29+,31+,34?,35?,36-,37-,38?,39+,40+,41+,42+,43+,52?,53+,54+,61?,62?,64?,65?,68?,71?,72?,73-,74?,75?,76?,77?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QETQXVGQENIMIR-XYHXNMECSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA000006 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78445002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139583087 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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