Showing NP-Card for phacelianin (NP0031974)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:54:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | phacelianin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | phacelianin is found in Phacelia campanularia. phacelianin was first documented in 2006 (Mori, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031974 (phacelianin)
Mrv1652306202100543D
161169 0 0 0 0 999 V2000
4.6659 -3.5994 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 -4.7139 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3152 -5.2138 -1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -5.6891 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3294 -5.0544 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -4.0226 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -5.8058 1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -5.4850 2.3652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1802 -4.3743 3.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1098 -3.0985 2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -1.9903 3.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2018 -0.7582 2.8715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 -0.2266 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 -1.0028 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 -0.3752 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -1.0710 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 1.0042 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.7746 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 3.1799 1.3167 O 0 3 0 0 0 3 0 0 0 0 0 0
2.6303 3.9944 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 5.4316 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 6.4174 2.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 7.7637 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 8.7005 3.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 8.1533 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 9.4829 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 7.1954 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 7.6019 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 5.8479 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 3.4003 2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 4.1516 3.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 4.5290 2.7716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0720 4.9275 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 5.3652 0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6593 5.6440 -0.7697 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2259 4.3907 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 4.4074 -2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 5.3654 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 3.0751 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 1.9443 -2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 0.6547 -2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 0.4912 -4.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -0.7471 -4.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -1.8188 -4.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -3.0846 -4.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 -3.2800 -5.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6462 -4.5255 -6.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 -5.6965 -5.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4897 -6.2503 -5.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3012 -5.2774 -4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 -5.2830 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -6.0387 -2.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -4.1839 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 -3.9425 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9775 -2.8615 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 -1.8355 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 -0.8487 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -0.8786 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1960 -0.0195 1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 0.7371 0.8967 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6939 1.9592 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 2.8141 -0.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9861 4.0859 -0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4160 4.8078 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8076 3.1642 0.7895 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8499 3.8892 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4005 1.8895 1.3852 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3484 2.2457 2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3055 1.0049 1.9702 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9168 -0.2122 2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -1.8625 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -1.8853 2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -2.8456 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 -5.5479 -4.5620 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4700 -6.8184 -4.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -4.6920 -5.1548 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1668 -4.6144 -4.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -3.2809 -5.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3345 -2.7692 -6.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 -1.6585 -2.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 -2.7252 -2.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 -0.4361 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 6.6211 1.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9213 7.0787 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 6.3076 2.6882 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7449 7.5093 3.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 5.6898 3.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6838 5.2330 4.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 2.0185 2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 1.1848 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -1.9322 4.7777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8040 -0.9059 5.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 -3.2740 5.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6704 -3.2499 6.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 -4.4301 4.5258 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2330 -5.6621 5.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -4.4765 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -6.1251 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -6.4852 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -5.2238 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -6.4204 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 -4.5107 3.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -2.0506 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 -2.0856 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -2.0297 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 1.4918 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 6.1571 3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 9.5639 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 9.5198 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 6.8567 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 5.1038 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 3.6546 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 4.5409 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 6.0319 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 6.3708 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 3.0765 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 1.9295 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 1.3183 -4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 -0.8670 -5.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 -2.5092 -6.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 -6.4660 -6.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 -6.5489 -5.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 -7.1522 -4.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -3.5935 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 -4.5980 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 -1.7822 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -0.0728 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6867 0.1497 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 2.2986 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 4.7406 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1677 3.8241 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 5.6886 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4323 3.7972 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5709 3.9596 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9744 1.3439 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5986 1.4024 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8621 1.4851 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 -0.8168 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 -1.0906 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -3.6013 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 -5.0815 -3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -7.2766 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -5.1785 -6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1404 -5.4516 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7480 -2.6070 -4.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 -2.8459 -6.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -2.7571 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -0.3358 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 7.4384 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 7.7179 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 5.6336 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 8.1381 3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 6.4583 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 5.9370 5.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 1.5871 3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 -1.6608 4.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -1.0888 6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 -3.4341 6.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 -3.1768 6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 -4.3654 4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 -5.5439 6.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
34 83 1 0 0 0 0
8 7 1 0 0 0 0
35 36 1 0 0 0 0
90 13 1 0 0 0 0
83 85 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
46 78 1 0 0 0 0
78 76 1 0 0 0 0
76 74 1 0 0 0 0
74 48 1 0 0 0 0
48 47 1 0 0 0 0
47 46 1 0 0 0 0
74 75 1 0 0 0 0
76 77 1 0 0 0 0
78 79 1 0 0 0 0
83 84 1 0 0 0 0
49 50 1 0 0 0 0
15 17 2 0 0 0 0
17 18 1 0 0 0 0
80 44 2 0 0 0 0
18 90 2 0 0 0 0
44 43 1 0 0 0 0
43 42 2 0 0 0 0
42 41 1 0 0 0 0
85 87 1 0 0 0 0
41 82 2 0 0 0 0
82 80 1 0 0 0 0
32 87 1 0 0 0 0
41 40 1 0 0 0 0
18 19 1 0 0 0 0
40 39 2 0 0 0 0
90 89 1 0 0 0 0
39 37 1 0 0 0 0
89 30 2 0 0 0 0
37 38 2 0 0 0 0
30 20 1 0 0 0 0
80 81 1 0 0 0 0
44 45 1 0 0 0 0
37 36 1 0 0 0 0
19 20 2 0 0 0 0
7 5 1 0 0 0 0
32 33 1 0 0 0 0
5 4 1 0 0 0 0
87 88 1 0 0 0 0
4 2 1 0 0 0 0
33 34 1 0 0 0 0
2 3 1 0 0 0 0
15 16 1 0 0 0 0
5 6 2 0 0 0 0
13 12 1 0 0 0 0
2 1 2 0 0 0 0
34 35 1 0 0 0 0
20 21 1 0 0 0 0
11 91 1 0 0 0 0
21 29 2 0 0 0 0
91 93 1 0 0 0 0
29 27 1 0 0 0 0
93 95 1 0 0 0 0
27 25 2 0 0 0 0
95 9 1 0 0 0 0
25 23 1 0 0 0 0
9 10 1 0 0 0 0
60 69 1 0 0 0 0
69 67 1 0 0 0 0
67 65 1 0 0 0 0
65 62 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
23 22 2 0 0 0 0
63 64 1 0 0 0 0
22 21 1 0 0 0 0
10 11 1 0 0 0 0
71 58 2 0 0 0 0
23 24 1 0 0 0 0
58 57 1 0 0 0 0
57 56 2 0 0 0 0
25 26 1 0 0 0 0
56 55 1 0 0 0 0
95 96 1 0 0 0 0
55 73 2 0 0 0 0
73 71 1 0 0 0 0
27 28 1 0 0 0 0
71 72 1 0 0 0 0
58 59 1 0 0 0 0
30 31 1 0 0 0 0
55 54 1 0 0 0 0
93 94 1 0 0 0 0
54 53 2 0 0 0 0
91 92 1 0 0 0 0
53 51 1 0 0 0 0
51 50 1 0 0 0 0
51 52 2 0 0 0 0
85 86 1 0 0 0 0
32 31 1 0 0 0 0
9 8 1 0 0 0 0
11 12 1 0 0 0 0
48 49 1 0 0 0 0
46 45 1 0 0 0 0
62 63 1 0 0 0 0
60 59 1 0 0 0 0
32112 1 6 0 0 0
83149 1 1 0 0 0
84150 1 0 0 0 0
34113 1 6 0 0 0
86152 1 0 0 0 0
85151 1 6 0 0 0
87153 1 1 0 0 0
88154 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
11103 1 1 0 0 0
95160 1 6 0 0 0
96161 1 0 0 0 0
93158 1 1 0 0 0
94159 1 0 0 0 0
91156 1 6 0 0 0
92157 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
9102 1 1 0 0 0
14104 1 0 0 0 0
17106 1 0 0 0 0
89155 1 0 0 0 0
16105 1 0 0 0 0
29111 1 0 0 0 0
22107 1 0 0 0 0
24108 1 0 0 0 0
26109 1 0 0 0 0
28110 1 0 0 0 0
46120 1 6 0 0 0
74141 1 1 0 0 0
75142 1 0 0 0 0
76143 1 6 0 0 0
77144 1 0 0 0 0
78145 1 1 0 0 0
79146 1 0 0 0 0
49122 1 0 0 0 0
49123 1 0 0 0 0
48121 1 6 0 0 0
43119 1 0 0 0 0
42118 1 0 0 0 0
82148 1 0 0 0 0
40117 1 0 0 0 0
39116 1 0 0 0 0
81147 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
3 97 1 0 0 0 0
60128 1 6 0 0 0
65133 1 1 0 0 0
66134 1 0 0 0 0
67135 1 6 0 0 0
68136 1 0 0 0 0
69137 1 1 0 0 0
70138 1 0 0 0 0
63130 1 0 0 0 0
63131 1 0 0 0 0
62129 1 6 0 0 0
64132 1 0 0 0 0
57127 1 0 0 0 0
56126 1 0 0 0 0
73140 1 0 0 0 0
72139 1 0 0 0 0
54125 1 0 0 0 0
53124 1 0 0 0 0
M CHG 1 19 1
M END
3D MOL for NP0031974 (phacelianin)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
4.6659 -3.5994 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 -4.7139 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3152 -5.2138 -1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -5.6891 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -5.0544 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -4.0226 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -5.8058 1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -5.4850 2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 -4.3743 3.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1098 -3.0985 2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -1.9903 3.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2018 -0.7582 2.8715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 -0.2266 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 -1.0028 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 -0.3752 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -1.0710 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 1.0042 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.7746 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 3.1799 1.3167 O 0 0 0 0 0 3 0 0 0 0 0 0
2.6303 3.9944 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 5.4316 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 6.4174 2.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 7.7637 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 8.7005 3.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 8.1533 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 9.4829 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 7.1954 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 7.6019 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 5.8479 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 3.4003 2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 4.1516 3.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 4.5290 2.7716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0720 4.9275 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 5.3652 0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6593 5.6440 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 4.3907 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 4.4074 -2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 5.3654 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 3.0751 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 1.9443 -2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 0.6547 -2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 0.4912 -4.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -0.7471 -4.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -1.8188 -4.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -3.0846 -4.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 -3.2800 -5.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6462 -4.5255 -6.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 -5.6965 -5.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4897 -6.2503 -5.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -5.2774 -4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 -5.2830 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -6.0387 -2.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -4.1839 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.0788 1.4918 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 6.1571 3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 9.5639 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 9.5198 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 6.8567 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 5.1038 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 3.6546 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8283 -2.5092 -6.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6470 -7.1522 -4.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -3.5935 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 -4.5980 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6867 0.1497 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1305 5.6336 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
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34 83 1 0
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35 36 1 0
90 13 1 0
83 85 1 0
13 14 2 0
14 15 1 0
46 78 1 0
78 76 1 0
76 74 1 0
74 48 1 0
48 47 1 0
47 46 1 0
74 75 1 0
76 77 1 0
78 79 1 0
83 84 1 0
49 50 1 0
15 17 2 0
17 18 1 0
80 44 2 0
18 90 2 0
44 43 1 0
43 42 2 0
42 41 1 0
85 87 1 0
41 82 2 0
82 80 1 0
32 87 1 0
41 40 1 0
18 19 1 0
40 39 2 0
90 89 1 0
39 37 1 0
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37 38 2 0
30 20 1 0
80 81 1 0
44 45 1 0
37 36 1 0
19 20 2 0
7 5 1 0
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5 4 1 0
87 88 1 0
4 2 1 0
33 34 1 0
2 3 1 0
15 16 1 0
5 6 2 0
13 12 1 0
2 1 2 0
34 35 1 0
20 21 1 0
11 91 1 0
21 29 2 0
91 93 1 0
29 27 1 0
93 95 1 0
27 25 2 0
95 9 1 0
25 23 1 0
9 10 1 0
60 69 1 0
69 67 1 0
67 65 1 0
65 62 1 0
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61 60 1 0
65 66 1 0
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23 22 2 0
63 64 1 0
22 21 1 0
10 11 1 0
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23 24 1 0
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25 26 1 0
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73 71 1 0
27 28 1 0
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58 59 1 0
30 31 1 0
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54 53 2 0
91 92 1 0
53 51 1 0
51 50 1 0
51 52 2 0
85 86 1 0
32 31 1 0
9 8 1 0
11 12 1 0
48 49 1 0
46 45 1 0
62 63 1 0
60 59 1 0
32112 1 6
83149 1 1
84150 1 0
34113 1 6
86152 1 0
85151 1 6
87153 1 1
88154 1 0
35114 1 0
35115 1 0
11103 1 1
95160 1 6
96161 1 0
93158 1 1
94159 1 0
91156 1 6
92157 1 0
8100 1 0
8101 1 0
9102 1 1
14104 1 0
17106 1 0
89155 1 0
16105 1 0
29111 1 0
22107 1 0
24108 1 0
26109 1 0
28110 1 0
46120 1 6
74141 1 1
75142 1 0
76143 1 6
77144 1 0
78145 1 1
79146 1 0
49122 1 0
49123 1 0
48121 1 6
43119 1 0
42118 1 0
82148 1 0
40117 1 0
39116 1 0
81147 1 0
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60128 1 6
65133 1 1
66134 1 0
67135 1 6
68136 1 0
69137 1 1
70138 1 0
63130 1 0
63131 1 0
62129 1 6
64132 1 0
57127 1 0
56126 1 0
73140 1 0
72139 1 0
54125 1 0
53124 1 0
M CHG 1 19 1
M END
3D SDF for NP0031974 (phacelianin)
Mrv1652306202100543D
161169 0 0 0 0 999 V2000
4.6659 -3.5994 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 -4.7139 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3152 -5.2138 -1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -5.6891 -0.3263 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3294 -5.0544 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -4.0226 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -5.8058 1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -5.4850 2.3652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1802 -4.3743 3.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1098 -3.0985 2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -1.9903 3.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2018 -0.7582 2.8715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 -0.2266 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 -1.0028 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 -0.3752 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -1.0710 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 1.0042 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.7746 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 3.1799 1.3167 O 0 3 0 0 0 3 0 0 0 0 0 0
2.6303 3.9944 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 5.4316 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 6.4174 2.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 7.7637 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 8.7005 3.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 8.1533 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 9.4829 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 7.1954 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 7.6019 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 5.8479 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 3.4003 2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 4.1516 3.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 4.5290 2.7716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0720 4.9275 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 5.3652 0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6593 5.6440 -0.7697 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2259 4.3907 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 4.4074 -2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 5.3654 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 3.0751 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 1.9443 -2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 0.6547 -2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 0.4912 -4.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -0.7471 -4.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -1.8188 -4.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -3.0846 -4.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 -3.2800 -5.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6462 -4.5255 -6.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 -5.6965 -5.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4897 -6.2503 -5.0905 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3012 -5.2774 -4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 -5.2830 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -6.0387 -2.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2323 0.7371 0.8967 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6939 1.9592 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 2.8141 -0.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9861 4.0859 -0.7057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4160 4.8078 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8076 3.1642 0.7895 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8499 3.8892 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4005 1.8895 1.3852 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3484 2.2457 2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3055 1.0049 1.9702 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9168 -0.2122 2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -1.8625 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -1.8853 2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -2.8456 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 -5.5479 -4.5620 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4700 -6.8184 -4.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -4.6920 -5.1548 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1668 -4.6144 -4.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -3.2809 -5.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3345 -2.7692 -6.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 -1.6585 -2.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 -2.7252 -2.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 -0.4361 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 6.6211 1.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9213 7.0787 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 6.3076 2.6882 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7449 7.5093 3.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 5.6898 3.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6838 5.2330 4.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 2.0185 2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 1.1848 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -1.9322 4.7777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8040 -0.9059 5.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 -3.2740 5.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6704 -3.2499 6.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 -4.4301 4.5258 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2330 -5.6621 5.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -4.4765 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -6.1251 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -6.4852 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -5.2238 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -6.4204 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 -4.5107 3.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -2.0506 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 -2.0856 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -2.0297 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 1.4918 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 6.1571 3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 9.5639 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 9.5198 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 6.8567 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 5.1038 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 3.6546 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1586 6.3708 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 3.0765 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1201 1.3183 -4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 -0.8670 -5.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 -2.5092 -6.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 -6.4660 -6.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6470 -7.1522 -4.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6867 0.1497 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 2.2986 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 4.7406 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1677 3.8241 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 5.6886 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4323 3.7972 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5709 3.9596 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9744 1.3439 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5986 1.4024 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8621 1.4851 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2975 -1.0906 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -3.6013 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 -5.0815 -3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -7.2766 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -5.1785 -6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1404 -5.4516 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7480 -2.6070 -4.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 -2.8459 -6.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -2.7571 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -0.3358 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 7.4384 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 7.7179 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 5.6336 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 8.1381 3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 6.4583 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 5.9370 5.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 1.5871 3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 -1.6608 4.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -1.0888 6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 -3.4341 6.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 -3.1768 6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 -4.3654 4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 -5.5439 6.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
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78 76 1 0 0 0 0
76 74 1 0 0 0 0
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49 50 1 0 0 0 0
15 17 2 0 0 0 0
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80 44 2 0 0 0 0
18 90 2 0 0 0 0
44 43 1 0 0 0 0
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85 87 1 0 0 0 0
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82 80 1 0 0 0 0
32 87 1 0 0 0 0
41 40 1 0 0 0 0
18 19 1 0 0 0 0
40 39 2 0 0 0 0
90 89 1 0 0 0 0
39 37 1 0 0 0 0
89 30 2 0 0 0 0
37 38 2 0 0 0 0
30 20 1 0 0 0 0
80 81 1 0 0 0 0
44 45 1 0 0 0 0
37 36 1 0 0 0 0
19 20 2 0 0 0 0
7 5 1 0 0 0 0
32 33 1 0 0 0 0
5 4 1 0 0 0 0
87 88 1 0 0 0 0
4 2 1 0 0 0 0
33 34 1 0 0 0 0
2 3 1 0 0 0 0
15 16 1 0 0 0 0
5 6 2 0 0 0 0
13 12 1 0 0 0 0
2 1 2 0 0 0 0
34 35 1 0 0 0 0
20 21 1 0 0 0 0
11 91 1 0 0 0 0
21 29 2 0 0 0 0
91 93 1 0 0 0 0
29 27 1 0 0 0 0
93 95 1 0 0 0 0
27 25 2 0 0 0 0
95 9 1 0 0 0 0
25 23 1 0 0 0 0
9 10 1 0 0 0 0
60 69 1 0 0 0 0
69 67 1 0 0 0 0
67 65 1 0 0 0 0
65 62 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
65 66 1 0 0 0 0
67 68 1 0 0 0 0
69 70 1 0 0 0 0
23 22 2 0 0 0 0
63 64 1 0 0 0 0
22 21 1 0 0 0 0
10 11 1 0 0 0 0
71 58 2 0 0 0 0
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57 56 2 0 0 0 0
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55 73 2 0 0 0 0
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27 28 1 0 0 0 0
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58 59 1 0 0 0 0
30 31 1 0 0 0 0
55 54 1 0 0 0 0
93 94 1 0 0 0 0
54 53 2 0 0 0 0
91 92 1 0 0 0 0
53 51 1 0 0 0 0
51 50 1 0 0 0 0
51 52 2 0 0 0 0
85 86 1 0 0 0 0
32 31 1 0 0 0 0
9 8 1 0 0 0 0
11 12 1 0 0 0 0
48 49 1 0 0 0 0
46 45 1 0 0 0 0
62 63 1 0 0 0 0
60 59 1 0 0 0 0
32112 1 6 0 0 0
83149 1 1 0 0 0
84150 1 0 0 0 0
34113 1 6 0 0 0
86152 1 0 0 0 0
85151 1 6 0 0 0
87153 1 1 0 0 0
88154 1 0 0 0 0
35114 1 0 0 0 0
35115 1 0 0 0 0
11103 1 1 0 0 0
95160 1 6 0 0 0
96161 1 0 0 0 0
93158 1 1 0 0 0
94159 1 0 0 0 0
91156 1 6 0 0 0
92157 1 0 0 0 0
8100 1 0 0 0 0
8101 1 0 0 0 0
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89155 1 0 0 0 0
16105 1 0 0 0 0
29111 1 0 0 0 0
22107 1 0 0 0 0
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28110 1 0 0 0 0
46120 1 6 0 0 0
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75142 1 0 0 0 0
76143 1 6 0 0 0
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78145 1 1 0 0 0
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49122 1 0 0 0 0
49123 1 0 0 0 0
48121 1 6 0 0 0
43119 1 0 0 0 0
42118 1 0 0 0 0
82148 1 0 0 0 0
40117 1 0 0 0 0
39116 1 0 0 0 0
81147 1 0 0 0 0
4 98 1 0 0 0 0
4 99 1 0 0 0 0
3 97 1 0 0 0 0
60128 1 6 0 0 0
65133 1 1 0 0 0
66134 1 0 0 0 0
67135 1 6 0 0 0
68136 1 0 0 0 0
69137 1 1 0 0 0
70138 1 0 0 0 0
63130 1 0 0 0 0
63131 1 0 0 0 0
62129 1 6 0 0 0
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57127 1 0 0 0 0
56126 1 0 0 0 0
73140 1 0 0 0 0
72139 1 0 0 0 0
54125 1 0 0 0 0
53124 1 0 0 0 0
M CHG 1 19 1
M END
> <DATABASE_ID>
NP0031974
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(O[H])=C([H])C3=C2C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(O[H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C6=C([H])C(O[H])=C(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])=C6[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=[O+]3)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H64O36/c61-17-35-44(73)48(77)52(81)57(93-35)89-30-5-1-21(9-26(30)63)3-7-40(69)85-18-36-45(74)49(78)53(82)58(94-36)90-31-6-2-22(10-27(31)64)4-8-41(70)86-19-37-46(75)51(80)55(84)60(96-37)92-34-15-25-32(88-56(34)23-11-28(65)43(72)29(66)12-23)13-24(62)14-33(25)91-59-54(83)50(79)47(76)38(95-59)20-87-42(71)16-39(67)68/h1-15,35-38,44-55,57-61,73-84H,16-20H2,(H6-,62,63,64,65,66,67,68,72)/p+1/b7-3+,8-4+/t35-,36-,37-,38-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,57-,58-,59-,60-/m1/s1
> <INCHI_KEY>
WSCFABPLRNHZFW-BHKYSLMUSA-O
> <FORMULA>
C60H65O36
> <MOLECULAR_WEIGHT>
1362.143
> <EXACT_MASS>
1361.325004833
> <JCHEM_ACCEPTOR_COUNT>
33
> <JCHEM_ATOM_COUNT>
161
> <JCHEM_AVERAGE_POLARIZABILITY>
127.90367755950311
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <ALOGPS_LOGP>
1.77
> <JCHEM_LOGP>
-1.3401999999999998
> <ALOGPS_LOGS>
-3.63
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
6.612081735871588
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.324047185428303
> <JCHEM_PKA_STRONGEST_BASIC>
-3.954307536316425
> <JCHEM_POLAR_SURFACE_AREA>
587.5500000000002
> <JCHEM_REFRACTIVITY>
317.22619999999984
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.26e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031974 (phacelianin)
RDKit 3D
161169 0 0 0 0 0 0 0 0999 V2000
4.6659 -3.5994 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4824 -4.7139 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3152 -5.2138 -1.6497 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4245 -5.6891 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3294 -5.0544 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -4.0226 0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -5.8058 1.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9066 -5.4850 2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1802 -4.3743 3.3964 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1098 -3.0985 2.7407 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4005 -1.9903 3.5905 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2018 -0.7582 2.8715 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2752 -0.2266 2.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 -1.0028 1.4928 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1960 -0.3752 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1085 -1.0710 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 1.0042 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3865 1.7746 1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 3.1799 1.3167 O 0 0 0 0 0 3 0 0 0 0 0 0
2.6303 3.9944 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 5.4316 1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 6.4174 2.8161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6507 7.7637 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 8.7005 3.4349 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8513 8.1533 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 9.4829 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0349 7.1954 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1354 7.6019 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0522 5.8479 0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 3.4003 2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7063 4.1516 3.5533 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4595 4.5290 2.7716 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0720 4.9275 1.4521 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1798 5.3652 0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6593 5.6440 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2259 4.3907 -1.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8995 4.4074 -2.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6346 5.3654 -2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 3.0751 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 1.9443 -2.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 0.6547 -2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5176 0.4912 -4.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -0.7471 -4.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1817 -1.8188 -4.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 -3.0846 -4.6619 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0385 -3.2800 -5.8303 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6462 -4.5255 -6.4455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8263 -5.6965 -5.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4897 -6.2503 -5.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3012 -5.2774 -4.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 -5.2830 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 -6.0387 -2.3312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1168 -4.1839 -2.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 -3.9425 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9775 -2.8615 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 -1.8355 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3644 -0.8487 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4672 -0.8786 0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1960 -0.0195 1.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 0.7371 0.8967 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6939 1.9592 0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 2.8141 -0.2012 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9861 4.0859 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4160 4.8078 0.3863 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8076 3.1642 0.7895 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8499 3.8892 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4005 1.8895 1.3852 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3484 2.2457 2.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3055 1.0049 1.9702 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9168 -0.2122 2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7668 -1.8625 1.4736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7895 -1.8853 2.8445 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0397 -2.8456 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9272 -5.5479 -4.5620 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4700 -6.8184 -4.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0475 -4.6920 -5.1548 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1668 -4.6144 -4.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5492 -3.2809 -5.4799 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3345 -2.7692 -6.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4749 -1.6585 -2.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 -2.7252 -2.1257 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2767 -0.4361 -2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 6.6211 1.2621 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9213 7.0787 0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 6.3076 2.6882 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7449 7.5093 3.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 5.6898 3.5252 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6838 5.2330 4.7728 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4835 2.0185 2.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 1.1848 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -1.9322 4.7777 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8040 -0.9059 5.7098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3696 -3.2740 5.4991 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6704 -3.2499 6.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1396 -4.4301 4.5258 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2330 -5.6621 5.2401 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9129 -4.4765 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -6.1251 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 -6.4852 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0804 -5.2238 1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6360 -6.4204 2.8649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1947 -4.5107 3.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 -2.0506 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 -2.0856 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8776 -2.0297 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 1.4918 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 6.1571 3.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5655 9.5639 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 9.5198 -0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8646 6.8567 -1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2193 5.1038 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 3.6546 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 4.5409 0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4556 6.0319 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1586 6.3708 -0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8895 3.0765 -3.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1472 1.9295 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1201 1.3183 -4.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4043 -0.8670 -5.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 -2.5092 -6.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1745 -6.4660 -6.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 -6.5489 -5.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6470 -7.1522 -4.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6116 -3.5935 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6745 -4.5980 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5756 -1.7822 -2.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -0.0728 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6867 0.1497 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1031 2.2986 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6892 4.7406 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1677 3.8241 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 5.6886 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4323 3.7972 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5709 3.9596 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9744 1.3439 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5986 1.4024 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8621 1.4851 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1958 -0.8168 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2975 -1.0906 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5300 -3.6013 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 -5.0815 -3.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -7.2766 -4.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -5.1785 -6.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1404 -5.4516 -3.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7480 -2.6070 -4.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 -2.8459 -6.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6493 -2.7571 -1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4970 -0.3358 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 7.4384 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4008 7.7179 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 5.6336 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0056 8.1381 3.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 6.4583 3.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 5.9370 5.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6911 1.5871 3.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5818 -1.6608 4.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3096 -1.0888 6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 -3.4341 6.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 -3.1768 6.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8756 -4.3654 4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 -5.5439 6.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
34 83 1 0
8 7 1 0
35 36 1 0
90 13 1 0
83 85 1 0
13 14 2 0
14 15 1 0
46 78 1 0
78 76 1 0
76 74 1 0
74 48 1 0
48 47 1 0
47 46 1 0
74 75 1 0
76 77 1 0
78 79 1 0
83 84 1 0
49 50 1 0
15 17 2 0
17 18 1 0
80 44 2 0
18 90 2 0
44 43 1 0
43 42 2 0
42 41 1 0
85 87 1 0
41 82 2 0
82 80 1 0
32 87 1 0
41 40 1 0
18 19 1 0
40 39 2 0
90 89 1 0
39 37 1 0
89 30 2 0
37 38 2 0
30 20 1 0
80 81 1 0
44 45 1 0
37 36 1 0
19 20 2 0
7 5 1 0
32 33 1 0
5 4 1 0
87 88 1 0
4 2 1 0
33 34 1 0
2 3 1 0
15 16 1 0
5 6 2 0
13 12 1 0
2 1 2 0
34 35 1 0
20 21 1 0
11 91 1 0
21 29 2 0
91 93 1 0
29 27 1 0
93 95 1 0
27 25 2 0
95 9 1 0
25 23 1 0
9 10 1 0
60 69 1 0
69 67 1 0
67 65 1 0
65 62 1 0
62 61 1 0
61 60 1 0
65 66 1 0
67 68 1 0
69 70 1 0
23 22 2 0
63 64 1 0
22 21 1 0
10 11 1 0
71 58 2 0
23 24 1 0
58 57 1 0
57 56 2 0
25 26 1 0
56 55 1 0
95 96 1 0
55 73 2 0
73 71 1 0
27 28 1 0
71 72 1 0
58 59 1 0
30 31 1 0
55 54 1 0
93 94 1 0
54 53 2 0
91 92 1 0
53 51 1 0
51 50 1 0
51 52 2 0
85 86 1 0
32 31 1 0
9 8 1 0
11 12 1 0
48 49 1 0
46 45 1 0
62 63 1 0
60 59 1 0
32112 1 6
83149 1 1
84150 1 0
34113 1 6
86152 1 0
85151 1 6
87153 1 1
88154 1 0
35114 1 0
35115 1 0
11103 1 1
95160 1 6
96161 1 0
93158 1 1
94159 1 0
91156 1 6
92157 1 0
8100 1 0
8101 1 0
9102 1 1
14104 1 0
17106 1 0
89155 1 0
16105 1 0
29111 1 0
22107 1 0
24108 1 0
26109 1 0
28110 1 0
46120 1 6
74141 1 1
75142 1 0
76143 1 6
77144 1 0
78145 1 1
79146 1 0
49122 1 0
49123 1 0
48121 1 6
43119 1 0
42118 1 0
82148 1 0
40117 1 0
39116 1 0
81147 1 0
4 98 1 0
4 99 1 0
3 97 1 0
60128 1 6
65133 1 1
66134 1 0
67135 1 6
68136 1 0
69137 1 1
70138 1 0
63130 1 0
63131 1 0
62129 1 6
64132 1 0
57127 1 0
56126 1 0
73140 1 0
72139 1 0
54125 1 0
53124 1 0
M CHG 1 19 1
M END
PDB for NP0031974 (phacelianin)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 O UNK 0 4.666 -3.599 -0.247 0.00 0.00 O+0 HETATM 2 C UNK 0 4.482 -4.714 -0.715 0.00 0.00 C+0 HETATM 3 O UNK 0 5.315 -5.214 -1.650 0.00 0.00 O+0 HETATM 4 C UNK 0 3.425 -5.689 -0.326 0.00 0.00 C+0 HETATM 5 C UNK 0 2.329 -5.054 0.478 0.00 0.00 C+0 HETATM 6 O UNK 0 1.743 -4.023 0.172 0.00 0.00 O+0 HETATM 7 O UNK 0 2.075 -5.806 1.583 0.00 0.00 O+0 HETATM 8 C UNK 0 0.907 -5.485 2.365 0.00 0.00 C+0 HETATM 9 C UNK 0 1.180 -4.374 3.396 0.00 0.00 C+0 HETATM 10 O UNK 0 1.110 -3.099 2.741 0.00 0.00 O+0 HETATM 11 C UNK 0 1.401 -1.990 3.591 0.00 0.00 C+0 HETATM 12 O UNK 0 1.202 -0.758 2.872 0.00 0.00 O+0 HETATM 13 C UNK 0 2.275 -0.227 2.212 0.00 0.00 C+0 HETATM 14 C UNK 0 3.188 -1.003 1.493 0.00 0.00 C+0 HETATM 15 C UNK 0 4.196 -0.375 0.771 0.00 0.00 C+0 HETATM 16 O UNK 0 5.109 -1.071 0.043 0.00 0.00 O+0 HETATM 17 C UNK 0 4.301 1.004 0.743 0.00 0.00 C+0 HETATM 18 C UNK 0 3.386 1.775 1.445 0.00 0.00 C+0 HETATM 19 O UNK 0 3.518 3.180 1.317 0.00 0.00 O+1 HETATM 20 C UNK 0 2.630 3.994 2.081 0.00 0.00 C+0 HETATM 21 C UNK 0 2.794 5.432 1.828 0.00 0.00 C+0 HETATM 22 C UNK 0 2.620 6.417 2.816 0.00 0.00 C+0 HETATM 23 C UNK 0 2.651 7.764 2.467 0.00 0.00 C+0 HETATM 24 O UNK 0 2.440 8.700 3.435 0.00 0.00 O+0 HETATM 25 C UNK 0 2.851 8.153 1.150 0.00 0.00 C+0 HETATM 26 O UNK 0 2.831 9.483 0.840 0.00 0.00 O+0 HETATM 27 C UNK 0 3.035 7.195 0.167 0.00 0.00 C+0 HETATM 28 O UNK 0 3.135 7.602 -1.132 0.00 0.00 O+0 HETATM 29 C UNK 0 3.052 5.848 0.505 0.00 0.00 C+0 HETATM 30 C UNK 0 1.607 3.400 2.839 0.00 0.00 C+0 HETATM 31 O UNK 0 0.706 4.152 3.553 0.00 0.00 O+0 HETATM 32 C UNK 0 -0.460 4.529 2.772 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.072 4.928 1.452 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.180 5.365 0.646 0.00 0.00 C+0 HETATM 35 C UNK 0 -0.659 5.644 -0.770 0.00 0.00 C+0 HETATM 36 O UNK 0 -0.226 4.391 -1.338 0.00 0.00 O+0 HETATM 37 C UNK 0 0.900 4.407 -2.086 0.00 0.00 C+0 HETATM 38 O UNK 0 1.635 5.365 -2.281 0.00 0.00 O+0 HETATM 39 C UNK 0 1.162 3.075 -2.670 0.00 0.00 C+0 HETATM 40 C UNK 0 0.567 1.944 -2.257 0.00 0.00 C+0 HETATM 41 C UNK 0 0.807 0.655 -2.911 0.00 0.00 C+0 HETATM 42 C UNK 0 0.518 0.491 -4.275 0.00 0.00 C+0 HETATM 43 C UNK 0 0.692 -0.747 -4.898 0.00 0.00 C+0 HETATM 44 C UNK 0 1.182 -1.819 -4.161 0.00 0.00 C+0 HETATM 45 O UNK 0 1.243 -3.085 -4.662 0.00 0.00 O+0 HETATM 46 C UNK 0 2.038 -3.280 -5.830 0.00 0.00 C+0 HETATM 47 O UNK 0 1.646 -4.526 -6.446 0.00 0.00 O+0 HETATM 48 C UNK 0 1.826 -5.697 -5.627 0.00 0.00 C+0 HETATM 49 C UNK 0 0.490 -6.250 -5.090 0.00 0.00 C+0 HETATM 50 O UNK 0 -0.301 -5.277 -4.390 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.249 -5.283 -3.038 0.00 0.00 C+0 HETATM 52 O UNK 0 0.397 -6.039 -2.331 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.117 -4.184 -2.552 0.00 0.00 C+0 HETATM 54 C UNK 0 -1.214 -3.942 -1.236 0.00 0.00 C+0 HETATM 55 C UNK 0 -1.978 -2.861 -0.588 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.627 -1.835 -1.290 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.364 -0.849 -0.616 0.00 0.00 C+0 HETATM 58 C UNK 0 -3.467 -0.879 0.772 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.196 -0.020 1.550 0.00 0.00 O+0 HETATM 60 C UNK 0 -5.232 0.737 0.897 0.00 0.00 C+0 HETATM 61 O UNK 0 -4.694 1.959 0.397 0.00 0.00 O+0 HETATM 62 C UNK 0 -5.686 2.814 -0.201 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.986 4.086 -0.706 0.00 0.00 C+0 HETATM 64 O UNK 0 -4.416 4.808 0.386 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.808 3.164 0.790 0.00 0.00 C+0 HETATM 66 O UNK 0 -7.850 3.889 0.129 0.00 0.00 O+0 HETATM 67 C UNK 0 -7.401 1.890 1.385 0.00 0.00 C+0 HETATM 68 O UNK 0 -8.348 2.246 2.403 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.306 1.005 1.970 0.00 0.00 C+0 HETATM 70 O UNK 0 -6.917 -0.212 2.431 0.00 0.00 O+0 HETATM 71 C UNK 0 -2.767 -1.863 1.474 0.00 0.00 C+0 HETATM 72 O UNK 0 -2.789 -1.885 2.845 0.00 0.00 O+0 HETATM 73 C UNK 0 -2.040 -2.846 0.812 0.00 0.00 C+0 HETATM 74 C UNK 0 2.927 -5.548 -4.562 0.00 0.00 C+0 HETATM 75 O UNK 0 3.470 -6.818 -4.173 0.00 0.00 O+0 HETATM 76 C UNK 0 4.048 -4.692 -5.155 0.00 0.00 C+0 HETATM 77 O UNK 0 5.167 -4.614 -4.255 0.00 0.00 O+0 HETATM 78 C UNK 0 3.549 -3.281 -5.480 0.00 0.00 C+0 HETATM 79 O UNK 0 4.335 -2.769 -6.573 0.00 0.00 O+0 HETATM 80 C UNK 0 1.475 -1.659 -2.803 0.00 0.00 C+0 HETATM 81 O UNK 0 1.995 -2.725 -2.126 0.00 0.00 O+0 HETATM 82 C UNK 0 1.277 -0.436 -2.169 0.00 0.00 C+0 HETATM 83 C UNK 0 -1.807 6.621 1.262 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.921 7.079 0.490 0.00 0.00 O+0 HETATM 85 C UNK 0 -2.266 6.308 2.688 0.00 0.00 C+0 HETATM 86 O UNK 0 -2.745 7.509 3.316 0.00 0.00 O+0 HETATM 87 C UNK 0 -1.145 5.690 3.525 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.684 5.233 4.773 0.00 0.00 O+0 HETATM 89 C UNK 0 1.484 2.018 2.909 0.00 0.00 C+0 HETATM 90 C UNK 0 2.362 1.185 2.202 0.00 0.00 C+0 HETATM 91 C UNK 0 0.420 -1.932 4.778 0.00 0.00 C+0 HETATM 92 O UNK 0 0.804 -0.906 5.710 0.00 0.00 O+0 HETATM 93 C UNK 0 0.370 -3.274 5.499 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.670 -3.250 6.492 0.00 0.00 O+0 HETATM 95 C UNK 0 0.140 -4.430 4.526 0.00 0.00 C+0 HETATM 96 O UNK 0 0.233 -5.662 5.240 0.00 0.00 O+0 HETATM 97 H UNK 0 5.913 -4.476 -1.907 0.00 0.00 H+0 HETATM 98 H UNK 0 2.970 -6.125 -1.220 0.00 0.00 H+0 HETATM 99 H UNK 0 3.904 -6.485 0.253 0.00 0.00 H+0 HETATM 100 H UNK 0 0.080 -5.224 1.697 0.00 0.00 H+0 HETATM 101 H UNK 0 0.636 -6.420 2.865 0.00 0.00 H+0 HETATM 102 H UNK 0 2.195 -4.511 3.793 0.00 0.00 H+0 HETATM 103 H UNK 0 2.433 -2.051 3.962 0.00 0.00 H+0 HETATM 104 H UNK 0 3.098 -2.086 1.464 0.00 0.00 H+0 HETATM 105 H UNK 0 4.878 -2.030 0.015 0.00 0.00 H+0 HETATM 106 H UNK 0 5.079 1.492 0.165 0.00 0.00 H+0 HETATM 107 H UNK 0 2.439 6.157 3.857 0.00 0.00 H+0 HETATM 108 H UNK 0 2.566 9.564 2.986 0.00 0.00 H+0 HETATM 109 H UNK 0 3.027 9.520 -0.121 0.00 0.00 H+0 HETATM 110 H UNK 0 2.865 6.857 -1.714 0.00 0.00 H+0 HETATM 111 H UNK 0 3.219 5.104 -0.272 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.122 3.655 2.721 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.900 4.541 0.588 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.456 6.032 -1.413 0.00 0.00 H+0 HETATM 115 H UNK 0 0.159 6.371 -0.732 0.00 0.00 H+0 HETATM 116 H UNK 0 1.890 3.076 -3.476 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.147 1.930 -1.437 0.00 0.00 H+0 HETATM 118 H UNK 0 0.120 1.318 -4.861 0.00 0.00 H+0 HETATM 119 H UNK 0 0.404 -0.867 -5.938 0.00 0.00 H+0 HETATM 120 H UNK 0 1.828 -2.509 -6.580 0.00 0.00 H+0 HETATM 121 H UNK 0 2.175 -6.466 -6.330 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.125 -6.549 -5.948 0.00 0.00 H+0 HETATM 123 H UNK 0 0.647 -7.152 -4.487 0.00 0.00 H+0 HETATM 124 H UNK 0 -1.612 -3.594 -3.311 0.00 0.00 H+0 HETATM 125 H UNK 0 -0.675 -4.598 -0.555 0.00 0.00 H+0 HETATM 126 H UNK 0 -2.576 -1.782 -2.375 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.839 -0.073 -1.209 0.00 0.00 H+0 HETATM 128 H UNK 0 -5.687 0.150 0.087 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.103 2.299 -1.076 0.00 0.00 H+0 HETATM 130 H UNK 0 -5.689 4.741 -1.230 0.00 0.00 H+0 HETATM 131 H UNK 0 -4.168 3.824 -1.384 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.157 5.689 0.044 0.00 0.00 H+0 HETATM 133 H UNK 0 -6.432 3.797 1.603 0.00 0.00 H+0 HETATM 134 H UNK 0 -8.571 3.960 0.788 0.00 0.00 H+0 HETATM 135 H UNK 0 -7.974 1.344 0.625 0.00 0.00 H+0 HETATM 136 H UNK 0 -8.599 1.402 2.833 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.862 1.485 2.851 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.196 -0.817 2.687 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.297 -1.091 3.098 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.530 -3.601 1.400 0.00 0.00 H+0 HETATM 141 H UNK 0 2.557 -5.082 -3.645 0.00 0.00 H+0 HETATM 142 H UNK 0 3.795 -7.277 -4.970 0.00 0.00 H+0 HETATM 143 H UNK 0 4.443 -5.178 -6.056 0.00 0.00 H+0 HETATM 144 H UNK 0 5.140 -5.452 -3.741 0.00 0.00 H+0 HETATM 145 H UNK 0 3.748 -2.607 -4.640 0.00 0.00 H+0 HETATM 146 H UNK 0 5.267 -2.846 -6.293 0.00 0.00 H+0 HETATM 147 H UNK 0 1.649 -2.757 -1.209 0.00 0.00 H+0 HETATM 148 H UNK 0 1.497 -0.336 -1.112 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.075 7.438 1.289 0.00 0.00 H+0 HETATM 150 H UNK 0 -3.401 7.718 1.060 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.131 5.634 2.668 0.00 0.00 H+0 HETATM 152 H UNK 0 -2.006 8.138 3.413 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.404 6.458 3.775 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.279 5.937 5.100 0.00 0.00 H+0 HETATM 155 H UNK 0 0.691 1.587 3.523 0.00 0.00 H+0 HETATM 156 H UNK 0 -0.582 -1.661 4.425 0.00 0.00 H+0 HETATM 157 H UNK 0 0.310 -1.089 6.535 0.00 0.00 H+0 HETATM 158 H UNK 0 1.298 -3.434 6.061 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.532 -3.177 6.040 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.876 -4.365 4.115 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.243 -5.544 6.087 0.00 0.00 H+0 CONECT 1 2 CONECT 2 4 3 1 CONECT 3 2 97 CONECT 4 5 2 98 99 CONECT 5 7 4 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 9 100 101 CONECT 9 95 10 8 102 CONECT 10 9 11 CONECT 11 91 10 12 103 CONECT 12 13 11 CONECT 13 90 14 12 CONECT 14 13 15 104 CONECT 15 14 17 16 CONECT 16 15 105 CONECT 17 15 18 106 CONECT 18 17 90 19 CONECT 19 18 20 CONECT 20 30 19 21 CONECT 21 20 29 22 CONECT 22 23 21 107 CONECT 23 25 22 24 CONECT 24 23 108 CONECT 25 27 23 26 CONECT 26 25 109 CONECT 27 29 25 28 CONECT 28 27 110 CONECT 29 21 27 111 CONECT 30 89 20 31 CONECT 31 30 32 CONECT 32 87 33 31 112 CONECT 33 32 34 CONECT 34 83 33 35 113 CONECT 35 36 34 114 115 CONECT 36 35 37 CONECT 37 39 38 36 CONECT 38 37 CONECT 39 40 37 116 CONECT 40 41 39 117 CONECT 41 42 82 40 CONECT 42 43 41 118 CONECT 43 44 42 119 CONECT 44 80 43 45 CONECT 45 44 46 CONECT 46 78 47 45 120 CONECT 47 48 46 CONECT 48 74 47 49 121 CONECT 49 50 48 122 123 CONECT 50 49 51 CONECT 51 53 50 52 CONECT 52 51 CONECT 53 54 51 124 CONECT 54 55 53 125 CONECT 55 56 73 54 CONECT 56 57 55 126 CONECT 57 58 56 127 CONECT 58 71 57 59 CONECT 59 58 60 CONECT 60 69 61 59 128 CONECT 61 62 60 CONECT 62 65 61 63 129 CONECT 63 64 62 130 131 CONECT 64 63 132 CONECT 65 67 62 66 133 CONECT 66 65 134 CONECT 67 69 65 68 135 CONECT 68 67 136 CONECT 69 60 67 70 137 CONECT 70 69 138 CONECT 71 58 73 72 CONECT 72 71 139 CONECT 73 55 71 140 CONECT 74 76 48 75 141 CONECT 75 74 142 CONECT 76 78 74 77 143 CONECT 77 76 144 CONECT 78 46 76 79 145 CONECT 79 78 146 CONECT 80 44 82 81 CONECT 81 80 147 CONECT 82 41 80 148 CONECT 83 34 85 84 149 CONECT 84 83 150 CONECT 85 83 87 86 151 CONECT 86 85 152 CONECT 87 85 32 88 153 CONECT 88 87 154 CONECT 89 90 30 155 CONECT 90 13 18 89 CONECT 91 11 93 92 156 CONECT 92 91 157 CONECT 93 91 95 94 158 CONECT 94 93 159 CONECT 95 93 9 96 160 CONECT 96 95 161 CONECT 97 3 CONECT 98 4 CONECT 99 4 CONECT 100 8 CONECT 101 8 CONECT 102 9 CONECT 103 11 CONECT 104 14 CONECT 105 16 CONECT 106 17 CONECT 107 22 CONECT 108 24 CONECT 109 26 CONECT 110 28 CONECT 111 29 CONECT 112 32 CONECT 113 34 CONECT 114 35 CONECT 115 35 CONECT 116 39 CONECT 117 40 CONECT 118 42 CONECT 119 43 CONECT 120 46 CONECT 121 48 CONECT 122 49 CONECT 123 49 CONECT 124 53 CONECT 125 54 CONECT 126 56 CONECT 127 57 CONECT 128 60 CONECT 129 62 CONECT 130 63 CONECT 131 63 CONECT 132 64 CONECT 133 65 CONECT 134 66 CONECT 135 67 CONECT 136 68 CONECT 137 69 CONECT 138 70 CONECT 139 72 CONECT 140 73 CONECT 141 74 CONECT 142 75 CONECT 143 76 CONECT 144 77 CONECT 145 78 CONECT 146 79 CONECT 147 81 CONECT 148 82 CONECT 149 83 CONECT 150 84 CONECT 151 85 CONECT 152 86 CONECT 153 87 CONECT 154 88 CONECT 155 89 CONECT 156 91 CONECT 157 92 CONECT 158 93 CONECT 159 94 CONECT 160 95 CONECT 161 96 MASTER 0 0 0 0 0 0 0 0 161 0 338 0 END SMILES for NP0031974 (phacelianin)[H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(O[H])=C([H])C3=C2C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(O[H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C6=C([H])C(O[H])=C(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])=C6[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=[O+]3)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0031974 (phacelianin)InChI=1S/C60H64O36/c61-17-35-44(73)48(77)52(81)57(93-35)89-30-5-1-21(9-26(30)63)3-7-40(69)85-18-36-45(74)49(78)53(82)58(94-36)90-31-6-2-22(10-27(31)64)4-8-41(70)86-19-37-46(75)51(80)55(84)60(96-37)92-34-15-25-32(88-56(34)23-11-28(65)43(72)29(66)12-23)13-24(62)14-33(25)91-59-54(83)50(79)47(76)38(95-59)20-87-42(71)16-39(67)68/h1-15,35-38,44-55,57-61,73-84H,16-20H2,(H6-,62,63,64,65,66,67,68,72)/p+1/b7-3+,8-4+/t35-,36-,37-,38-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,57-,58-,59-,60-/m1/s1 3D Structure for NP0031974 (phacelianin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H65O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1362.1430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1361.32500 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[(2S,3R,4S,5S,6R)-6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl]oxy}-7-hydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(3-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}phenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-2-(3,4,5-trihydroxyphenyl)-1lambda4-chromen-1-ylium | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)C([H])([H])C(=O)OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C([H])C(O[H])=C([H])C3=C2C([H])=C(O[C@]2([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C4=C([H])C(O[H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])OC(=O)C(\[H])=C(/[H])C6=C([H])C(O[H])=C(O[C@]7([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])C([H])=C6[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])=C4[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C(=[O+]3)C2=C([H])C(O[H])=C(O[H])C(O[H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H64O36/c61-17-35-44(73)48(77)52(81)57(93-35)89-30-5-1-21(9-26(30)63)3-7-40(69)85-18-36-45(74)49(78)53(82)58(94-36)90-31-6-2-22(10-27(31)64)4-8-41(70)86-19-37-46(75)51(80)55(84)60(96-37)92-34-15-25-32(88-56(34)23-11-28(65)43(72)29(66)12-23)13-24(62)14-33(25)91-59-54(83)50(79)47(76)38(95-59)20-87-42(71)16-39(67)68/h1-15,35-38,44-55,57-61,73-84H,16-20H2,(H6-,62,63,64,65,66,67,68,72)/p+1/b7-3+,8-4+/t35-,36-,37-,38-,44-,45-,46-,47-,48+,49+,50+,51+,52-,53-,54-,55-,57-,58-,59-,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | WSCFABPLRNHZFW-BHKYSLMUSA-O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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