Showing NP-Card for borivilianoside H (NP0034179)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 17:58:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:04:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0034179 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | borivilianoside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | borivilianoside H is found in Chlorophytum borivilianum. borivilianoside H was first documented in 2009 (Acharya, D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0034179 (borivilianoside H)
Mrv1652306202119583D
153162 0 0 0 0 999 V2000
5.3490 -0.2152 -14.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 -0.0292 -13.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9530 1.2026 -13.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9413 1.4607 -11.5528 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4920 0.2201 -10.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6345 -0.9917 -11.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 -1.0310 -12.2467 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2705 0.1365 -9.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 -0.6749 -8.6293 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5975 -0.0584 -7.2338 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2037 0.5473 -6.9970 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8097 0.7393 -5.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8333 1.6192 -4.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4657 1.8402 -3.3159 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2747 0.5020 -2.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0399 0.7199 -1.0968 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9227 -0.5892 -0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5330 -0.1707 1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 -1.2209 1.9646 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0235 -1.6599 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 -2.7221 2.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6897 -3.2394 2.6128 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9691 -4.3574 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -2.2301 4.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0307 -1.1901 4.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 -0.8887 5.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9888 -1.9268 6.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 -1.7261 6.7742 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1301 -1.9541 5.4409 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9032 -3.2889 4.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 -0.3733 7.4242 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1716 -0.6029 8.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 0.6222 7.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0593 1.9768 7.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 2.3524 8.8696 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7905 2.1420 9.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6085 2.9879 8.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3304 4.4805 8.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7410 4.8257 9.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 4.7937 8.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5084 4.7677 6.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 3.8174 9.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1422 4.1202 10.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 0.5057 6.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8992 1.5417 5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 2.5420 4.9802 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0649 2.0026 3.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 2.9093 2.6200 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1608 2.1659 1.2949 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4293 3.0182 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 4.1580 2.7075 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8038 5.1445 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 4.8061 4.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2644 5.9014 4.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 3.8079 5.2155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7902 4.4723 6.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 -1.7280 4.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7610 -1.2461 5.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -0.6471 3.3561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0341 -0.2423 3.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -1.5990 -0.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1531 -2.9132 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -1.7229 -2.4924 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1679 -0.3736 -3.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2369 0.2708 -3.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -0.5997 -4.7634 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5786 -1.4828 -5.5493 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0237 -1.7044 -6.9958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2548 -0.3880 -7.7830 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1007 0.2801 -8.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -0.6979 -9.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0541 0.3250 -10.2194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9757 0.0563 -11.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 0.5209 -15.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 -1.1098 -14.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 2.0787 -13.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 1.0563 -13.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9537 1.7497 -11.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3120 2.3285 -11.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -2.0466 -12.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 -0.8238 -11.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 -1.6774 -8.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -0.8441 -6.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 0.7022 -7.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 1.5400 -7.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 1.2953 -5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 1.1584 -4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 2.5914 -5.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 2.4120 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 2.4561 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2277 -0.0425 -2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 1.3418 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 1.3054 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 -1.0427 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 -2.0446 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.5447 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -3.5530 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 -2.4545 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 -4.5041 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 -3.0512 5.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -0.8368 6.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 -2.5372 7.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7821 -1.2784 4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2104 -1.8241 5.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 -3.4682 5.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 0.0549 6.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 0.2092 9.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 0.4226 8.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 1.7273 9.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 2.7107 7.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6469 2.7635 8.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 5.0616 7.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7095 5.7980 9.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 5.8131 8.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 4.6900 6.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 3.9475 8.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 4.0037 10.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 0.6154 5.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 2.7888 5.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 3.2069 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 1.8091 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 1.2914 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 2.4472 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 3.8919 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 4.6529 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 5.2532 4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1861 6.4078 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 3.5420 5.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 5.2580 6.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 -2.5745 4.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 -0.7348 5.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 0.2464 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 0.3953 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -1.3224 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -3.2502 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 -2.3808 -2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -2.2602 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 1.2034 -3.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5066 0.5051 -2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -0.4055 -3.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 -1.1433 -4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 -2.4658 -5.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4238 -1.0445 -5.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9379 -2.3117 -6.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 -2.3163 -7.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6481 0.5016 -7.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7387 -0.3711 -8.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 1.2333 -8.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8062 -1.6921 -9.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 1.3301 -9.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 0.1284 -10.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -0.9418 -11.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 0.7896 -12.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
19 59 1 0 0 0 0
59 57 1 0 0 0 0
57 24 1 0 0 0 0
24 21 1 0 0 0 0
21 20 1 0 0 0 0
20 19 1 0 0 0 0
24 25 1 0 0 0 0
57 58 1 0 0 0 0
22 23 1 0 0 0 0
49 50 1 0 0 0 0
35 42 1 0 0 0 0
42 40 1 0 0 0 0
40 38 1 0 0 0 0
38 37 1 0 0 0 0
37 36 1 0 0 0 0
5 4 1 0 0 0 0
4 3 1 0 0 0 0
3 2 1 0 0 0 0
2 7 1 0 0 0 0
7 6 1 0 0 0 0
5 6 1 6 0 0 0
36 35 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
42 43 1 0 0 0 0
72 71 1 0 0 0 0
71 9 1 0 0 0 0
9 8 1 0 0 0 0
5 72 1 0 0 0 0
69 11 1 0 0 0 0
26 44 1 0 0 0 0
44 33 1 0 0 0 0
33 31 1 0 0 0 0
10 9 1 0 0 0 0
71 69 1 0 0 0 0
11 10 1 0 0 0 0
61 17 1 0 0 0 0
31 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
31 32 1 0 0 0 0
61 63 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
64 63 1 0 0 0 0
64 15 1 0 0 0 0
33 34 1 0 0 0 0
44 45 1 0 0 0 0
35 34 1 0 0 0 0
64 66 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
66 12 1 0 0 0 0
29 30 1 0 0 0 0
46 55 1 0 0 0 0
55 53 1 0 0 0 0
53 51 1 0 0 0 0
66 67 1 0 0 0 0
12 11 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
17 18 1 0 0 0 0
51 48 1 0 0 0 0
64 65 1 6 0 0 0
48 47 1 0 0 0 0
69 70 1 6 0 0 0
47 46 1 0 0 0 0
15 91 1 1 0 0 0
51 52 1 0 0 0 0
72 73 1 0 0 0 0
53 54 1 0 0 0 0
2 1 2 3 0 0 0
55 56 1 0 0 0 0
59 60 1 0 0 0 0
26 25 1 0 0 0 0
46 45 1 0 0 0 0
61 62 1 0 0 0 0
48 49 1 0 0 0 0
28 29 1 0 0 0 0
19 18 1 0 0 0 0
21 22 1 0 0 0 0
5 8 1 0 0 0 0
41115 1 0 0 0 0
43117 1 0 0 0 0
39113 1 0 0 0 0
35109 1 1 0 0 0
38112 1 6 0 0 0
40114 1 1 0 0 0
42116 1 6 0 0 0
37110 1 0 0 0 0
37111 1 0 0 0 0
54127 1 0 0 0 0
56129 1 0 0 0 0
52125 1 0 0 0 0
46119 1 6 0 0 0
51124 1 6 0 0 0
53126 1 6 0 0 0
55128 1 1 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
48120 1 1 0 0 0
50123 1 0 0 0 0
32107 1 0 0 0 0
26101 1 1 0 0 0
31106 1 6 0 0 0
33108 1 1 0 0 0
44118 1 6 0 0 0
29103 1 0 0 0 0
29104 1 0 0 0 0
28102 1 1 0 0 0
30105 1 0 0 0 0
23 99 1 0 0 0 0
19 95 1 6 0 0 0
24100 1 1 0 0 0
57130 1 6 0 0 0
58131 1 0 0 0 0
59132 1 1 0 0 0
22 97 1 0 0 0 0
22 98 1 0 0 0 0
21 96 1 6 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
3 76 1 0 0 0 0
3 77 1 0 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
72150 1 1 0 0 0
71149 1 6 0 0 0
9 82 1 1 0 0 0
11 85 1 6 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
61134 1 6 0 0 0
17 94 1 1 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
14 89 1 0 0 0 0
14 90 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
66141 1 1 0 0 0
12 86 1 6 0 0 0
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67143 1 0 0 0 0
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65139 1 0 0 0 0
65140 1 0 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
73151 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
60133 1 0 0 0 0
62135 1 0 0 0 0
M END
3D MOL for NP0034179 (borivilianoside H)
RDKit 3D
153162 0 0 0 0 0 0 0 0999 V2000
5.3490 -0.2152 -14.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 -0.0292 -13.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9530 1.2026 -13.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 1.4607 -11.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 0.2201 -10.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6345 -0.9917 -11.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 -1.0310 -12.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 0.1365 -9.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 -0.6749 -8.6293 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5975 -0.0584 -7.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 0.5473 -6.9970 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8097 0.7393 -5.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8333 1.6192 -4.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 1.8402 -3.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 0.5020 -2.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0399 0.7199 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 -0.5892 -0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5330 -0.1707 1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 -1.2209 1.9646 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0235 -1.6599 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 -2.7221 2.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6897 -3.2394 2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9691 -4.3574 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -2.2301 4.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0307 -1.1901 4.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 -0.8887 5.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9888 -1.9268 6.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 -1.7261 6.7742 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1301 -1.9541 5.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 -3.2889 4.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 -0.3733 7.4242 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1716 -0.6029 8.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 0.6222 7.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0593 1.9768 7.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 2.3524 8.8696 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7905 2.1420 9.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6085 2.9879 8.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3304 4.4805 8.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7410 4.8257 9.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 4.7937 8.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5084 4.7677 6.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 3.8174 9.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1422 4.1202 10.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 0.5057 6.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8992 1.5417 5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 2.5420 4.9802 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0649 2.0026 3.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 2.9093 2.6200 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1608 2.1659 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 3.0182 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 4.1580 2.7075 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8038 5.1445 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 4.8061 4.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2644 5.9014 4.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 3.8079 5.2155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7902 4.4723 6.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 -1.7280 4.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7610 -1.2461 5.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -0.6471 3.3561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0341 -0.2423 3.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -1.5990 -0.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1531 -2.9132 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
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62135 1 0
M END
3D SDF for NP0034179 (borivilianoside H)
Mrv1652306202119583D
153162 0 0 0 0 999 V2000
5.3490 -0.2152 -14.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 -0.0292 -13.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.4920 0.2201 -10.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6345 -0.9917 -11.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.5383 -0.6749 -8.6293 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2037 0.5473 -6.9970 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8097 0.7393 -5.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8333 1.6192 -4.7793 C 0 0 1 0 0 0 0 0 0 0 0 0
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2.2747 0.5020 -2.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0399 0.7199 -1.0968 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9227 -0.5892 -0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
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0.9757 0.0563 -11.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 0.5209 -15.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
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42 43 1 0 0 0 0
72 71 1 0 0 0 0
71 9 1 0 0 0 0
9 8 1 0 0 0 0
5 72 1 0 0 0 0
69 11 1 0 0 0 0
26 44 1 0 0 0 0
44 33 1 0 0 0 0
33 31 1 0 0 0 0
10 9 1 0 0 0 0
71 69 1 0 0 0 0
11 10 1 0 0 0 0
61 17 1 0 0 0 0
31 28 1 0 0 0 0
28 27 1 0 0 0 0
27 26 1 0 0 0 0
31 32 1 0 0 0 0
61 63 1 0 0 0 0
17 16 1 0 0 0 0
16 15 1 0 0 0 0
64 63 1 0 0 0 0
64 15 1 0 0 0 0
33 34 1 0 0 0 0
44 45 1 0 0 0 0
35 34 1 0 0 0 0
64 66 1 0 0 0 0
15 14 1 0 0 0 0
14 13 1 0 0 0 0
13 12 1 0 0 0 0
66 12 1 0 0 0 0
29 30 1 0 0 0 0
46 55 1 0 0 0 0
55 53 1 0 0 0 0
53 51 1 0 0 0 0
66 67 1 0 0 0 0
12 11 1 0 0 0 0
69 68 1 0 0 0 0
68 67 1 0 0 0 0
17 18 1 0 0 0 0
51 48 1 0 0 0 0
64 65 1 6 0 0 0
48 47 1 0 0 0 0
69 70 1 6 0 0 0
47 46 1 0 0 0 0
15 91 1 1 0 0 0
51 52 1 0 0 0 0
72 73 1 0 0 0 0
53 54 1 0 0 0 0
2 1 2 3 0 0 0
55 56 1 0 0 0 0
59 60 1 0 0 0 0
26 25 1 0 0 0 0
46 45 1 0 0 0 0
61 62 1 0 0 0 0
48 49 1 0 0 0 0
28 29 1 0 0 0 0
19 18 1 0 0 0 0
21 22 1 0 0 0 0
5 8 1 0 0 0 0
41115 1 0 0 0 0
43117 1 0 0 0 0
39113 1 0 0 0 0
35109 1 1 0 0 0
38112 1 6 0 0 0
40114 1 1 0 0 0
42116 1 6 0 0 0
37110 1 0 0 0 0
37111 1 0 0 0 0
54127 1 0 0 0 0
56129 1 0 0 0 0
52125 1 0 0 0 0
46119 1 6 0 0 0
51124 1 6 0 0 0
53126 1 6 0 0 0
55128 1 1 0 0 0
49121 1 0 0 0 0
49122 1 0 0 0 0
48120 1 1 0 0 0
50123 1 0 0 0 0
32107 1 0 0 0 0
26101 1 1 0 0 0
31106 1 6 0 0 0
33108 1 1 0 0 0
44118 1 6 0 0 0
29103 1 0 0 0 0
29104 1 0 0 0 0
28102 1 1 0 0 0
30105 1 0 0 0 0
23 99 1 0 0 0 0
19 95 1 6 0 0 0
24100 1 1 0 0 0
57130 1 6 0 0 0
58131 1 0 0 0 0
59132 1 1 0 0 0
22 97 1 0 0 0 0
22 98 1 0 0 0 0
21 96 1 6 0 0 0
4 78 1 0 0 0 0
4 79 1 0 0 0 0
3 76 1 0 0 0 0
3 77 1 0 0 0 0
7 80 1 0 0 0 0
7 81 1 0 0 0 0
72150 1 1 0 0 0
71149 1 6 0 0 0
9 82 1 1 0 0 0
11 85 1 6 0 0 0
10 83 1 0 0 0 0
10 84 1 0 0 0 0
61134 1 6 0 0 0
17 94 1 1 0 0 0
16 92 1 0 0 0 0
16 93 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
14 89 1 0 0 0 0
14 90 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
66141 1 1 0 0 0
12 86 1 6 0 0 0
68144 1 0 0 0 0
68145 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
65138 1 0 0 0 0
65139 1 0 0 0 0
65140 1 0 0 0 0
70146 1 0 0 0 0
70147 1 0 0 0 0
70148 1 0 0 0 0
73151 1 0 0 0 0
73152 1 0 0 0 0
73153 1 0 0 0 0
1 74 1 0 0 0 0
1 75 1 0 0 0 0
60133 1 0 0 0 0
62135 1 0 0 0 0
M END
> <DATABASE_ID>
NP0034179
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])C([H])([H])[C@]8([H])O[C@@]9(OC([H])([H])C(=C([H])[H])C([H])([H])C9([H])[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]4([H])O[H])O[C@]3([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h20-47,51-63H,1,5-18H2,2-4H3/t20-,21-,22+,23-,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50+/m0/s1
> <INCHI_KEY>
SJHIBFXOMDDLAA-WSHONACNSA-N
> <FORMULA>
C50H80O23
> <MOLECULAR_WEIGHT>
1049.167
> <EXACT_MASS>
1048.509038836
> <JCHEM_ACCEPTOR_COUNT>
23
> <JCHEM_ATOM_COUNT>
153
> <JCHEM_AVERAGE_POLARIZABILITY>
110.63792424087492
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'R,4'S,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-1.14
> <JCHEM_LOGP>
-2.464718393333333
> <ALOGPS_LOGS>
-2.41
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.193946683876224
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755405995964486
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352
> <JCHEM_POLAR_SURFACE_AREA>
355.29
> <JCHEM_REFRACTIVITY>
244.1686000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.04e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'R,4'S,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0034179 (borivilianoside H)
RDKit 3D
153162 0 0 0 0 0 0 0 0999 V2000
5.3490 -0.2152 -14.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7612 -0.0292 -13.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9530 1.2026 -13.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 1.4607 -11.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4920 0.2201 -10.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6345 -0.9917 -11.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 -1.0310 -12.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2705 0.1365 -9.5538 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5383 -0.6749 -8.6293 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5975 -0.0584 -7.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2037 0.5473 -6.9970 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8097 0.7393 -5.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8333 1.6192 -4.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 1.8402 -3.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 0.5020 -2.5927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0399 0.7199 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 -0.5892 -0.3051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5330 -0.1707 1.0156 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3286 -1.2209 1.9646 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0235 -1.6599 1.9239 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2747 -2.7221 2.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6897 -3.2394 2.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9691 -4.3574 3.4482 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 -2.2301 4.3253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0307 -1.1901 4.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2420 -0.8887 5.9642 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9888 -1.9268 6.6091 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4017 -1.7261 6.7742 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1301 -1.9541 5.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9032 -3.2889 4.9858 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7674 -0.3733 7.4242 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1716 -0.6029 8.7836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5977 0.6222 7.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0593 1.9768 7.5384 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 2.3524 8.8696 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7905 2.1420 9.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6085 2.9879 8.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3304 4.4805 8.4905 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7410 4.8257 9.8231 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8377 4.7937 8.3085 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5084 4.7677 6.9176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9890 3.8174 9.1406 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1422 4.1202 10.5385 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8962 0.5057 6.0510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8992 1.5417 5.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 2.5420 4.9802 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0649 2.0026 3.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3698 2.9093 2.6200 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1608 2.1659 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4293 3.0182 0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4782 4.1580 2.7075 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8038 5.1445 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6550 4.8061 4.0798 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2644 5.9014 4.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 3.8079 5.2155 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7902 4.4723 6.4500 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3932 -1.7280 4.4070 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7610 -1.2461 5.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6534 -0.6471 3.3561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0341 -0.2423 3.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9591 -1.5990 -0.9732 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1531 -2.9132 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -1.7229 -2.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1679 -0.3736 -3.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2369 0.2708 -3.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5675 -0.5997 -4.7634 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5786 -1.4828 -5.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0237 -1.7044 -6.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -0.3880 -7.7830 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1007 0.2801 -8.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 -0.6979 -9.0732 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0541 0.3250 -10.2194 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9757 0.0563 -11.2637 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 0.5209 -15.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9261 -1.1098 -14.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 2.0787 -13.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9284 1.0563 -13.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9537 1.7497 -11.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3120 2.3285 -11.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 -2.0466 -12.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7037 -0.8238 -11.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9806 -1.6774 -8.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8170 -0.8441 -6.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 0.7022 -7.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1969 1.5400 -7.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8636 1.2953 -5.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 1.1584 -4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9156 2.5914 -5.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2688 2.4120 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5620 2.4561 -3.2447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2277 -0.0425 -2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1518 1.3418 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 1.3054 -0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9191 -1.0427 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0211 -2.0446 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -3.5447 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7953 -3.5530 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4337 -2.4545 2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9348 -4.5041 3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 -3.0512 5.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -0.8368 6.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7155 -2.5372 7.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7821 -1.2784 4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2104 -1.8241 5.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9540 -3.4682 5.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 0.0549 6.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6296 0.2092 9.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8768 0.4226 8.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8608 1.7273 9.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4706 2.7107 7.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6469 2.7635 8.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9401 5.0616 7.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7095 5.7980 9.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6466 5.8131 8.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5294 4.6900 6.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9303 3.9475 8.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 4.0037 10.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 0.6154 5.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 2.7888 5.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4255 3.2069 2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1303 1.8091 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 1.2914 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3955 2.4472 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 3.8919 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 4.6529 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6543 5.2532 4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1861 6.4078 3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6251 3.5420 5.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 5.2580 6.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 -2.5745 4.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 -0.7348 5.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0559 0.2464 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 0.3953 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0765 -1.3224 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0133 -3.2502 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3643 -2.3808 -2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0918 -2.2602 -2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5230 -1.1433 -4.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4897 -2.4658 -5.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9379 -2.3117 -6.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2720 -2.3163 -7.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0109 1.2333 -8.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8062 -1.6921 -9.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 1.3301 -9.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 0.1284 -10.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0712 -0.9418 -11.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0295 0.7896 -12.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
19 59 1 0
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2 1 2 3
55 56 1 0
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23 99 1 0
19 95 1 6
24100 1 1
57130 1 6
58131 1 0
59132 1 1
22 97 1 0
22 98 1 0
21 96 1 6
4 78 1 0
4 79 1 0
3 76 1 0
3 77 1 0
7 80 1 0
7 81 1 0
72150 1 1
71149 1 6
9 82 1 1
11 85 1 6
10 83 1 0
10 84 1 0
61134 1 6
17 94 1 1
16 92 1 0
16 93 1 0
63136 1 0
63137 1 0
14 89 1 0
14 90 1 0
13 87 1 0
13 88 1 0
66141 1 1
12 86 1 6
68144 1 0
68145 1 0
67142 1 0
67143 1 0
65138 1 0
65139 1 0
65140 1 0
70146 1 0
70147 1 0
70148 1 0
73151 1 0
73152 1 0
73153 1 0
1 74 1 0
1 75 1 0
60133 1 0
62135 1 0
M END
PDB for NP0034179 (borivilianoside H)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 C UNK 0 5.349 -0.215 -14.557 0.00 0.00 C+0 HETATM 2 C UNK 0 4.761 -0.029 -13.365 0.00 0.00 C+0 HETATM 3 C UNK 0 3.953 1.203 -13.055 0.00 0.00 C+0 HETATM 4 C UNK 0 3.941 1.461 -11.553 0.00 0.00 C+0 HETATM 5 C UNK 0 3.492 0.220 -10.758 0.00 0.00 C+0 HETATM 6 O UNK 0 3.635 -0.992 -11.506 0.00 0.00 O+0 HETATM 7 C UNK 0 4.850 -1.031 -12.247 0.00 0.00 C+0 HETATM 8 O UNK 0 4.271 0.137 -9.554 0.00 0.00 O+0 HETATM 9 C UNK 0 3.538 -0.675 -8.629 0.00 0.00 C+0 HETATM 10 C UNK 0 3.598 -0.058 -7.234 0.00 0.00 C+0 HETATM 11 C UNK 0 2.204 0.547 -6.997 0.00 0.00 C+0 HETATM 12 C UNK 0 1.810 0.739 -5.514 0.00 0.00 C+0 HETATM 13 C UNK 0 2.833 1.619 -4.779 0.00 0.00 C+0 HETATM 14 C UNK 0 2.466 1.840 -3.316 0.00 0.00 C+0 HETATM 15 C UNK 0 2.275 0.502 -2.593 0.00 0.00 C+0 HETATM 16 C UNK 0 2.040 0.720 -1.097 0.00 0.00 C+0 HETATM 17 C UNK 0 1.923 -0.589 -0.305 0.00 0.00 C+0 HETATM 18 O UNK 0 1.533 -0.171 1.016 0.00 0.00 O+0 HETATM 19 C UNK 0 1.329 -1.221 1.965 0.00 0.00 C+0 HETATM 20 O UNK 0 -0.024 -1.660 1.924 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.275 -2.722 2.866 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.690 -3.239 2.613 0.00 0.00 C+0 HETATM 23 O UNK 0 -1.969 -4.357 3.448 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.067 -2.230 4.325 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.031 -1.190 4.581 0.00 0.00 O+0 HETATM 26 C UNK 0 -1.242 -0.889 5.964 0.00 0.00 C+0 HETATM 27 O UNK 0 -1.989 -1.927 6.609 0.00 0.00 O+0 HETATM 28 C UNK 0 -3.402 -1.726 6.774 0.00 0.00 C+0 HETATM 29 C UNK 0 -4.130 -1.954 5.441 0.00 0.00 C+0 HETATM 30 O UNK 0 -3.903 -3.289 4.986 0.00 0.00 O+0 HETATM 31 C UNK 0 -3.767 -0.373 7.424 0.00 0.00 C+0 HETATM 32 O UNK 0 -4.172 -0.603 8.784 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.598 0.622 7.402 0.00 0.00 C+0 HETATM 34 O UNK 0 -3.059 1.977 7.538 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.390 2.352 8.870 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.790 2.142 9.094 0.00 0.00 O+0 HETATM 37 C UNK 0 -5.609 2.988 8.269 0.00 0.00 C+0 HETATM 38 C UNK 0 -5.330 4.481 8.491 0.00 0.00 C+0 HETATM 39 O UNK 0 -5.741 4.826 9.823 0.00 0.00 O+0 HETATM 40 C UNK 0 -3.838 4.794 8.309 0.00 0.00 C+0 HETATM 41 O UNK 0 -3.508 4.768 6.918 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.989 3.817 9.141 0.00 0.00 C+0 HETATM 43 O UNK 0 -3.142 4.120 10.539 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.896 0.506 6.051 0.00 0.00 C+0 HETATM 45 O UNK 0 -0.899 1.542 5.931 0.00 0.00 O+0 HETATM 46 C UNK 0 -1.284 2.542 4.980 0.00 0.00 C+0 HETATM 47 O UNK 0 -1.065 2.003 3.677 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.370 2.909 2.620 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.161 2.166 1.295 0.00 0.00 C+0 HETATM 50 O UNK 0 -1.429 3.018 0.183 0.00 0.00 O+0 HETATM 51 C UNK 0 -0.478 4.158 2.708 0.00 0.00 C+0 HETATM 52 O UNK 0 -0.804 5.144 1.720 0.00 0.00 O+0 HETATM 53 C UNK 0 -0.655 4.806 4.080 0.00 0.00 C+0 HETATM 54 O UNK 0 0.264 5.901 4.232 0.00 0.00 O+0 HETATM 55 C UNK 0 -0.436 3.808 5.215 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.790 4.472 6.450 0.00 0.00 O+0 HETATM 57 C UNK 0 1.393 -1.728 4.407 0.00 0.00 C+0 HETATM 58 O UNK 0 1.761 -1.246 5.702 0.00 0.00 O+0 HETATM 59 C UNK 0 1.653 -0.647 3.356 0.00 0.00 C+0 HETATM 60 O UNK 0 3.034 -0.242 3.437 0.00 0.00 O+0 HETATM 61 C UNK 0 0.959 -1.599 -0.973 0.00 0.00 C+0 HETATM 62 O UNK 0 1.153 -2.913 -0.424 0.00 0.00 O+0 HETATM 63 C UNK 0 1.153 -1.723 -2.492 0.00 0.00 C+0 HETATM 64 C UNK 0 1.168 -0.374 -3.253 0.00 0.00 C+0 HETATM 65 C UNK 0 -0.237 0.271 -3.138 0.00 0.00 C+0 HETATM 66 C UNK 0 1.567 -0.600 -4.763 0.00 0.00 C+0 HETATM 67 C UNK 0 0.579 -1.483 -5.549 0.00 0.00 C+0 HETATM 68 C UNK 0 1.024 -1.704 -6.996 0.00 0.00 C+0 HETATM 69 C UNK 0 1.255 -0.388 -7.783 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.101 0.280 -8.060 0.00 0.00 C+0 HETATM 71 C UNK 0 2.066 -0.698 -9.073 0.00 0.00 C+0 HETATM 72 C UNK 0 2.054 0.325 -10.219 0.00 0.00 C+0 HETATM 73 C UNK 0 0.976 0.056 -11.264 0.00 0.00 C+0 HETATM 74 H UNK 0 5.264 0.521 -15.351 0.00 0.00 H+0 HETATM 75 H UNK 0 5.926 -1.110 -14.772 0.00 0.00 H+0 HETATM 76 H UNK 0 4.360 2.079 -13.573 0.00 0.00 H+0 HETATM 77 H UNK 0 2.928 1.056 -13.415 0.00 0.00 H+0 HETATM 78 H UNK 0 4.954 1.750 -11.237 0.00 0.00 H+0 HETATM 79 H UNK 0 3.312 2.329 -11.323 0.00 0.00 H+0 HETATM 80 H UNK 0 4.964 -2.047 -12.640 0.00 0.00 H+0 HETATM 81 H UNK 0 5.704 -0.824 -11.591 0.00 0.00 H+0 HETATM 82 H UNK 0 3.981 -1.677 -8.631 0.00 0.00 H+0 HETATM 83 H UNK 0 3.817 -0.844 -6.504 0.00 0.00 H+0 HETATM 84 H UNK 0 4.381 0.702 -7.149 0.00 0.00 H+0 HETATM 85 H UNK 0 2.197 1.540 -7.470 0.00 0.00 H+0 HETATM 86 H UNK 0 0.864 1.295 -5.522 0.00 0.00 H+0 HETATM 87 H UNK 0 3.828 1.158 -4.820 0.00 0.00 H+0 HETATM 88 H UNK 0 2.916 2.591 -5.280 0.00 0.00 H+0 HETATM 89 H UNK 0 3.269 2.412 -2.835 0.00 0.00 H+0 HETATM 90 H UNK 0 1.562 2.456 -3.245 0.00 0.00 H+0 HETATM 91 H UNK 0 3.228 -0.043 -2.680 0.00 0.00 H+0 HETATM 92 H UNK 0 1.152 1.342 -0.930 0.00 0.00 H+0 HETATM 93 H UNK 0 2.868 1.305 -0.673 0.00 0.00 H+0 HETATM 94 H UNK 0 2.919 -1.043 -0.221 0.00 0.00 H+0 HETATM 95 H UNK 0 2.021 -2.045 1.748 0.00 0.00 H+0 HETATM 96 H UNK 0 0.426 -3.545 2.664 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.795 -3.553 1.568 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.434 -2.454 2.785 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.935 -4.504 3.390 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.227 -3.051 5.034 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.288 -0.837 6.487 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.716 -2.537 7.444 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.782 -1.278 4.656 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.210 -1.824 5.556 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.954 -3.468 5.164 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.647 0.055 6.929 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.630 0.209 9.087 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.877 0.423 8.206 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.861 1.727 9.599 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.471 2.711 7.217 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.647 2.764 8.535 0.00 0.00 H+0 HETATM 112 H UNK 0 -5.940 5.062 7.789 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.710 5.798 9.889 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.647 5.813 8.665 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.529 4.690 6.853 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.930 3.947 8.893 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.096 4.004 10.741 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.631 0.615 5.242 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.346 2.789 5.111 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.426 3.207 2.677 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.130 1.809 1.218 0.00 0.00 H+0 HETATM 122 H UNK 0 -1.819 1.291 1.243 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.395 2.447 -0.608 0.00 0.00 H+0 HETATM 124 H UNK 0 0.577 3.892 2.565 0.00 0.00 H+0 HETATM 125 H UNK 0 -1.001 4.653 0.891 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.654 5.253 4.161 0.00 0.00 H+0 HETATM 127 H UNK 0 0.186 6.408 3.397 0.00 0.00 H+0 HETATM 128 H UNK 0 0.625 3.542 5.296 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.203 5.258 6.466 0.00 0.00 H+0 HETATM 130 H UNK 0 2.067 -2.575 4.221 0.00 0.00 H+0 HETATM 131 H UNK 0 2.584 -0.735 5.563 0.00 0.00 H+0 HETATM 132 H UNK 0 1.056 0.246 3.568 0.00 0.00 H+0 HETATM 133 H UNK 0 3.150 0.395 2.706 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.077 -1.322 -0.749 0.00 0.00 H+0 HETATM 135 H UNK 0 2.013 -3.250 -0.727 0.00 0.00 H+0 HETATM 136 H UNK 0 0.364 -2.381 -2.878 0.00 0.00 H+0 HETATM 137 H UNK 0 2.092 -2.260 -2.689 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.319 1.203 -3.702 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.507 0.505 -2.105 0.00 0.00 H+0 HETATM 140 H UNK 0 -1.015 -0.406 -3.508 0.00 0.00 H+0 HETATM 141 H UNK 0 2.523 -1.143 -4.748 0.00 0.00 H+0 HETATM 142 H UNK 0 0.490 -2.466 -5.075 0.00 0.00 H+0 HETATM 143 H UNK 0 -0.424 -1.044 -5.544 0.00 0.00 H+0 HETATM 144 H UNK 0 1.938 -2.312 -6.981 0.00 0.00 H+0 HETATM 145 H UNK 0 0.272 -2.316 -7.511 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.648 0.502 -7.139 0.00 0.00 H+0 HETATM 147 H UNK 0 -0.739 -0.371 -8.667 0.00 0.00 H+0 HETATM 148 H UNK 0 0.011 1.233 -8.586 0.00 0.00 H+0 HETATM 149 H UNK 0 1.806 -1.692 -9.460 0.00 0.00 H+0 HETATM 150 H UNK 0 1.906 1.330 -9.806 0.00 0.00 H+0 HETATM 151 H UNK 0 -0.025 0.128 -10.831 0.00 0.00 H+0 HETATM 152 H UNK 0 1.071 -0.942 -11.703 0.00 0.00 H+0 HETATM 153 H UNK 0 1.030 0.790 -12.074 0.00 0.00 H+0 CONECT 1 2 74 75 CONECT 2 3 7 1 CONECT 3 4 2 76 77 CONECT 4 5 3 78 79 CONECT 5 4 6 72 8 CONECT 6 7 5 CONECT 7 2 6 80 81 CONECT 8 9 5 CONECT 9 71 8 10 82 CONECT 10 9 11 83 84 CONECT 11 69 10 12 85 CONECT 12 13 66 11 86 CONECT 13 14 12 87 88 CONECT 14 15 13 89 90 CONECT 15 16 64 14 91 CONECT 16 17 15 92 93 CONECT 17 61 16 18 94 CONECT 18 17 19 CONECT 19 59 20 18 95 CONECT 20 21 19 CONECT 21 24 20 22 96 CONECT 22 23 21 97 98 CONECT 23 22 99 CONECT 24 57 21 25 100 CONECT 25 24 26 CONECT 26 44 27 25 101 CONECT 27 28 26 CONECT 28 31 27 29 102 CONECT 29 30 28 103 104 CONECT 30 29 105 CONECT 31 33 28 32 106 CONECT 32 31 107 CONECT 33 44 31 34 108 CONECT 34 33 35 CONECT 35 42 36 34 109 CONECT 36 37 35 CONECT 37 38 36 110 111 CONECT 38 40 37 39 112 CONECT 39 38 113 CONECT 40 42 38 41 114 CONECT 41 40 115 CONECT 42 35 40 43 116 CONECT 43 42 117 CONECT 44 26 33 45 118 CONECT 45 44 46 CONECT 46 55 47 45 119 CONECT 47 48 46 CONECT 48 51 47 49 120 CONECT 49 50 48 121 122 CONECT 50 49 123 CONECT 51 53 48 52 124 CONECT 52 51 125 CONECT 53 55 51 54 126 CONECT 54 53 127 CONECT 55 46 53 56 128 CONECT 56 55 129 CONECT 57 59 24 58 130 CONECT 58 57 131 CONECT 59 19 57 60 132 CONECT 60 59 133 CONECT 61 17 63 62 134 CONECT 62 61 135 CONECT 63 61 64 136 137 CONECT 64 63 15 66 65 CONECT 65 64 138 139 140 CONECT 66 64 12 67 141 CONECT 67 66 68 142 143 CONECT 68 69 67 144 145 CONECT 69 11 71 68 70 CONECT 70 69 146 147 148 CONECT 71 72 9 69 149 CONECT 72 71 5 73 150 CONECT 73 72 151 152 153 CONECT 74 1 CONECT 75 1 CONECT 76 3 CONECT 77 3 CONECT 78 4 CONECT 79 4 CONECT 80 7 CONECT 81 7 CONECT 82 9 CONECT 83 10 CONECT 84 10 CONECT 85 11 CONECT 86 12 CONECT 87 13 CONECT 88 13 CONECT 89 14 CONECT 90 14 CONECT 91 15 CONECT 92 16 CONECT 93 16 CONECT 94 17 CONECT 95 19 CONECT 96 21 CONECT 97 22 CONECT 98 22 CONECT 99 23 CONECT 100 24 CONECT 101 26 CONECT 102 28 CONECT 103 29 CONECT 104 29 CONECT 105 30 CONECT 106 31 CONECT 107 32 CONECT 108 33 CONECT 109 35 CONECT 110 37 CONECT 111 37 CONECT 112 38 CONECT 113 39 CONECT 114 40 CONECT 115 41 CONECT 116 42 CONECT 117 43 CONECT 118 44 CONECT 119 46 CONECT 120 48 CONECT 121 49 CONECT 122 49 CONECT 123 50 CONECT 124 51 CONECT 125 52 CONECT 126 53 CONECT 127 54 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 58 CONECT 132 59 CONECT 133 60 CONECT 134 61 CONECT 135 62 CONECT 136 63 CONECT 137 63 CONECT 138 65 CONECT 139 65 CONECT 140 65 CONECT 141 66 CONECT 142 67 CONECT 143 67 CONECT 144 68 CONECT 145 68 CONECT 146 70 CONECT 147 70 CONECT 148 70 CONECT 149 71 CONECT 150 72 CONECT 151 73 CONECT 152 73 CONECT 153 73 MASTER 0 0 0 0 0 0 0 0 153 0 324 0 END SMILES for NP0034179 (borivilianoside H)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])C([H])([H])[C@]8([H])O[C@@]9(OC([H])([H])C(=C([H])[H])C([H])([H])C9([H])[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]4([H])O[H])O[C@]3([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0034179 (borivilianoside H)InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h20-47,51-63H,1,5-18H2,2-4H3/t20-,21-,22+,23-,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50+/m0/s1 3D Structure for NP0034179 (borivilianoside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C50H80O23 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1049.1670 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1048.50904 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'R,4'S,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'R,4'S,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-7',9',13'-trimethyl-5-methylidene-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]4([H])C([H])([H])[C@]5([H])C([H])([H])C([H])([H])[C@@]6([H])[C@@]7([H])C([H])([H])[C@]8([H])O[C@@]9(OC([H])([H])C(=C([H])[H])C([H])([H])C9([H])[H])[C@@]([H])(C([H])([H])[H])[C@]8([H])[C@@]7(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])[C@@]4([H])O[H])O[C@]3([H])C([H])([H])O[H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]2([H])O[C@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C50H80O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h20-47,51-63H,1,5-18H2,2-4H3/t20-,21-,22+,23-,24+,25+,26+,27+,28-,29+,30+,31+,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-,45+,46-,47-,48-,49-,50+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SJHIBFXOMDDLAA-WSHONACNSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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