Showing NP-Card for aesculioside Ia (NP0031994)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 22:55:14 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:00:55 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0031994 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | aesculioside Ia | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | aesculioside Ia is found in Aesculus pavia. aesculioside Ia was first documented in 2006 (Zhang, Z., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0031994 (aesculioside Ia)
Mrv1652306202100553D
144151 0 0 0 0 999 V2000
-7.9456 -2.6638 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9761 -1.4646 -0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6858 -1.9405 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5162 -1.0566 -0.1167 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3691 0.2655 0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8930 0.5820 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 0.0976 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.2999 2.5287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0154 1.0618 1.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5923 1.4789 2.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7028 2.3985 3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 0.1841 2.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6389 0.3826 2.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3895 1.0127 1.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7541 1.2343 2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 0.1005 1.9068 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5377 0.0881 2.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 1.1122 2.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0361 2.4813 3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 3.5526 3.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9706 2.3819 4.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2699 1.2167 1.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1509 0.0863 1.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 1.2837 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0560 1.2420 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 1.9702 -1.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2136 1.3440 -2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3953 0.6782 -3.4880 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5732 1.4141 -4.5533 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1843 1.1324 -4.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9031 0.6456 -3.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2980 0.6092 -5.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3749 1.9194 -3.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1742 3.0332 -3.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 0.1162 0.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9553 -1.1133 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -2.1758 -0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6897 -2.9392 0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6848 -3.8138 1.5233 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7330 -3.0572 2.3579 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6218 -3.9762 2.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2857 -4.7421 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3292 -5.6064 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8315 -3.9206 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2798 -4.8140 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -3.0160 -1.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7662 -3.8303 -1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 2.3604 1.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4536 2.7478 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 3.5091 2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 2.1304 0.9396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5360 3.3473 0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8869 2.9307 -0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8295 2.1668 0.7523 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3937 3.2257 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 1.4248 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5060 0.4024 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 2.4893 -0.8058 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3388 2.8901 -2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 2.0338 -1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3472 1.1091 -2.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1503 1.4646 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2844 2.5853 1.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8422 3.7800 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5964 1.0151 -0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3190 2.0757 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 -0.2754 -1.0952 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1196 -0.5418 -1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3645 -3.4942 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9518 -3.0416 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4867 -2.3866 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7630 -1.1512 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 -2.7741 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7015 -2.2932 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0310 -1.8659 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -1.0005 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 0.0700 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9407 -0.4993 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4881 -0.6900 2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9687 0.8074 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 0.3155 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 3.4606 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 2.2155 3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 2.2506 4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 -0.5771 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 -0.2415 3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 0.9744 3.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0764 -0.5946 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 0.3096 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -0.8153 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 0.8088 3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.4629 4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9260 2.0940 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2735 -0.0134 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 2.2412 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 3.0032 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 -0.3407 -3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 2.4983 -4.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 1.0794 -5.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 1.7482 -4.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 -0.2173 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 -0.2752 -5.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 1.8869 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5177 2.7327 -4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 0.2875 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -1.7689 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1588 -4.4667 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2370 -2.4607 3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3372 -2.3873 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2073 -3.4347 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 -5.4058 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6105 -5.2774 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7047 -3.3364 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7550 -5.5268 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1749 -2.3612 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 -4.4964 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 2.0219 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 2.7876 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1473 3.7373 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 3.7629 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 4.4224 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8136 3.2605 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 1.3810 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 4.1342 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 3.8080 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 2.3231 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 3.8306 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 2.8053 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 3.7039 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 4.0563 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 -0.4673 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2843 -0.0054 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 0.8395 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 3.3958 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 3.7412 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9308 2.9011 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 1.4467 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3244 2.8538 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9250 2.2611 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6200 3.5088 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1481 0.8561 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1248 1.6374 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3500 -0.1027 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2066 -1.2621 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0 0 0 0
54 56 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
6 56 1 0 0 0 0
24 35 1 0 0 0 0
35 16 1 0 0 0 0
46 47 1 0 0 0 0
16 15 1 0 0 0 0
6 5 1 0 0 0 0
56 58 1 0 0 0 0
58 60 1 0 0 0 0
60 62 1 0 0 0 0
5 62 1 0 0 0 0
35 36 1 0 0 0 0
39 42 1 0 0 0 0
22 23 1 0 0 0 0
37 36 1 0 0 0 0
18 19 1 0 0 0 0
42 44 1 0 0 0 0
5 4 1 0 0 0 0
62 65 1 0 0 0 0
65 67 1 0 0 0 0
67 2 1 0 0 0 0
2 4 1 0 0 0 0
14 15 1 0 0 0 0
19 21 1 0 0 0 0
10 11 1 1 0 0 0
39 40 1 0 0 0 0
54 55 1 1 0 0 0
19 20 2 0 0 0 0
5 77 1 1 0 0 0
13 14 1 0 0 0 0
67 68 1 0 0 0 0
44 46 1 0 0 0 0
2 1 1 6 0 0 0
40 41 1 0 0 0 0
62 63 1 1 0 0 0
46 37 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
13 12 1 0 0 0 0
51123 1 6 0 0 0
14 48 1 0 0 0 0
9 81 1 6 0 0 0
48 51 1 0 0 0 0
60 61 1 0 0 0 0
10 12 1 0 0 0 0
65 66 1 0 0 0 0
10 51 1 0 0 0 0
2 3 1 0 0 0 0
42 43 1 0 0 0 0
58 59 1 0 0 0 0
37 38 1 0 0 0 0
56 57 1 6 0 0 0
44 45 1 0 0 0 0
63 64 1 0 0 0 0
38 39 1 0 0 0 0
10 9 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
31 33 1 0 0 0 0
33 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 31 1 0 0 0 0
9 54 1 0 0 0 0
28 29 1 0 0 0 0
16 17 1 0 0 0 0
29 30 1 0 0 0 0
17 18 1 0 0 0 0
31 32 1 0 0 0 0
18 22 1 0 0 0 0
33 34 1 0 0 0 0
22 24 1 0 0 0 0
26 25 1 0 0 0 0
24 25 1 0 0 0 0
37106 1 6 0 0 0
39107 1 1 0 0 0
42111 1 6 0 0 0
44113 1 1 0 0 0
46115 1 6 0 0 0
43112 1 0 0 0 0
45114 1 0 0 0 0
47116 1 0 0 0 0
40108 1 0 0 0 0
40109 1 0 0 0 0
41110 1 0 0 0 0
16 90 1 6 0 0 0
18 91 1 1 0 0 0
22 93 1 1 0 0 0
24 95 1 1 0 0 0
35105 1 6 0 0 0
23 94 1 0 0 0 0
21 92 1 0 0 0 0
13 87 1 0 0 0 0
13 88 1 0 0 0 0
14 89 1 6 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
52124 1 0 0 0 0
52125 1 0 0 0 0
53126 1 0 0 0 0
53127 1 0 0 0 0
7 78 1 0 0 0 0
8 79 1 0 0 0 0
8 80 1 0 0 0 0
58134 1 1 0 0 0
60136 1 6 0 0 0
65141 1 1 0 0 0
67143 1 6 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
55128 1 0 0 0 0
55129 1 0 0 0 0
55130 1 0 0 0 0
68144 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
63138 1 0 0 0 0
63139 1 0 0 0 0
49117 1 0 0 0 0
49118 1 0 0 0 0
49119 1 0 0 0 0
50120 1 0 0 0 0
50121 1 0 0 0 0
50122 1 0 0 0 0
61137 1 0 0 0 0
66142 1 0 0 0 0
3 72 1 0 0 0 0
3 73 1 0 0 0 0
3 74 1 0 0 0 0
59135 1 0 0 0 0
57131 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
64140 1 0 0 0 0
31101 1 1 0 0 0
33103 1 1 0 0 0
26 96 1 1 0 0 0
28 97 1 1 0 0 0
29 98 1 0 0 0 0
29 99 1 0 0 0 0
30100 1 0 0 0 0
32102 1 0 0 0 0
34104 1 0 0 0 0
M END
3D MOL for NP0031994 (aesculioside Ia)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
-7.9456 -2.6638 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9761 -1.4646 -0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6858 -1.9405 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5162 -1.0566 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3691 0.2655 0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8930 0.5820 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 0.0976 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.2999 2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 1.0618 1.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5923 1.4789 2.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7028 2.3985 3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 0.1841 2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 0.3826 2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 1.0127 1.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7541 1.2343 2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 0.1005 1.9068 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5377 0.0881 2.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 1.1122 2.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0361 2.4813 3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 3.5526 3.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9706 2.3819 4.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2699 1.2167 1.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1509 0.0863 1.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 1.2837 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0560 1.2420 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 1.9702 -1.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2136 1.3440 -2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3953 0.6782 -3.4880 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5732 1.4141 -4.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 1.1324 -4.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9031 0.6456 -3.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2980 0.6092 -5.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3749 1.9194 -3.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1742 3.0332 -3.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 0.1162 0.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9553 -1.1133 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -2.1758 -0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6897 -2.9392 0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6848 -3.8138 1.5233 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7330 -3.0572 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6218 -3.9762 2.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2857 -4.7421 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3292 -5.6064 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8315 -3.9206 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2798 -4.8140 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -3.0160 -1.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7662 -3.8303 -1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 2.3604 1.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4536 2.7478 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 3.5091 2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 2.1304 0.9396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5360 3.3473 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 2.9307 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8295 2.1668 0.7523 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3937 3.2257 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 1.4248 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5060 0.4024 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 2.4893 -0.8058 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3388 2.8901 -2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 2.0338 -1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3472 1.1091 -2.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1503 1.4646 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2844 2.5853 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8422 3.7800 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5964 1.0151 -0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3190 2.0757 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 -0.2754 -1.0952 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1196 -0.5418 -1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3645 -3.4942 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9518 -3.0416 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4867 -2.3866 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7630 -1.1512 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 -2.7741 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7015 -2.2932 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0310 -1.8659 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -1.0005 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 0.0700 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.0670 -0.5771 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 -0.2415 3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.0764 -0.5946 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 0.3096 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -0.8153 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 0.8088 3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.4629 4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9260 2.0940 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2735 -0.0134 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 2.2412 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 3.0032 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 -0.3407 -3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 2.4983 -4.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 1.0794 -5.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 1.7482 -4.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 -0.2173 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 -0.2752 -5.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 1.8869 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5177 2.7327 -4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 0.2875 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -1.7689 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1588 -4.4667 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2370 -2.4607 3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3372 -2.3873 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2073 -3.4347 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 -5.4058 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.7047 -3.3364 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.2332 2.0219 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 2.7876 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1473 3.7373 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 3.7629 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 4.4224 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8136 3.2605 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8868 4.0563 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.3500 -0.1027 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2066 -1.2621 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0
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19 20 2 0
5 77 1 1
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67 68 1 0
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2 1 1 6
40 41 1 0
62 63 1 1
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48 50 1 0
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2 3 1 0
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44 45 1 0
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22 24 1 0
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37106 1 6
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16 90 1 6
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7 78 1 0
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31101 1 1
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30100 1 0
32102 1 0
34104 1 0
M END
3D SDF for NP0031994 (aesculioside Ia)
Mrv1652306202100553D
144151 0 0 0 0 999 V2000
-7.9456 -2.6638 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5162 -1.0566 -0.1167 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3691 0.2655 0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8930 0.5820 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 0.0976 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.2999 2.5287 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0154 1.0618 1.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5923 1.4789 2.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7028 2.3985 3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 0.1841 2.5580 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6389 0.3826 2.8509 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3895 1.0127 1.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7541 1.2343 2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 0.1005 1.9068 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5377 0.0881 2.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 1.1122 2.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0361 2.4813 3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 3.5526 3.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9706 2.3819 4.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2699 1.2167 1.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1509 0.0863 1.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 1.2837 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0560 1.2420 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 1.9702 -1.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2136 1.3440 -2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3953 0.6782 -3.4880 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5732 1.4141 -4.5533 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1843 1.1324 -4.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9031 0.6456 -3.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2980 0.6092 -5.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3749 1.9194 -3.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1742 3.0332 -3.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 0.1162 0.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9553 -1.1133 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -2.1758 -0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6897 -2.9392 0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6848 -3.8138 1.5233 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7330 -3.0572 2.3579 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6218 -3.9762 2.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2857 -4.7421 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3292 -5.6064 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8315 -3.9206 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2798 -4.8140 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -3.0160 -1.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7662 -3.8303 -1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 2.3604 1.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4536 2.7478 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 3.5091 2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 2.1304 0.9396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5360 3.3473 0.3687 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8869 2.9307 -0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.0669 1.4248 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.2844 2.5853 1.1517 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.3645 -3.4942 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7942 0.9744 3.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3635 0.3096 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -0.8153 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 0.8088 3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.4629 4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9260 2.0940 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2735 -0.0134 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 2.2412 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 3.0032 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6880 1.7482 -4.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
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3 73 1 0 0 0 0
3 74 1 0 0 0 0
59135 1 0 0 0 0
57131 1 0 0 0 0
57132 1 0 0 0 0
57133 1 0 0 0 0
64140 1 0 0 0 0
31101 1 1 0 0 0
33103 1 1 0 0 0
26 96 1 1 0 0 0
28 97 1 1 0 0 0
29 98 1 0 0 0 0
29 99 1 0 0 0 0
30100 1 0 0 0 0
32102 1 0 0 0 0
34104 1 0 0 0 0
M END
> <DATABASE_ID>
NP0031994
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H76O21/c1-42(2)14-19-18-8-9-23-44(5)12-11-24(43(3,4)22(44)10-13-45(23,6)46(18,7)35(58)37(60)47(19,17-50)36(59)34(42)57)65-41-33(68-40-29(55)27(53)25(51)20(15-48)63-40)31(30(56)32(67-41)38(61)62)66-39-28(54)26(52)21(16-49)64-39/h8,19-37,39-41,48-60H,9-17H2,1-7H3,(H,61,62)/t19-,20+,21-,22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,39-,40-,41+,44-,45+,46-,47+/m0/s1
> <INCHI_KEY>
SFSCPAMOTYSWMO-OHVDNYJSSA-N
> <FORMULA>
C47H76O21
> <MOLECULAR_WEIGHT>
977.104
> <EXACT_MASS>
976.487909467
> <JCHEM_ACCEPTOR_COUNT>
21
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
100.37992294314483
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
0.47
> <JCHEM_LOGP>
-2.539142207333333
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.915830188909354
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361970045481133
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760377
> <JCHEM_POLAR_SURFACE_AREA>
355.67
> <JCHEM_REFRACTIVITY>
230.2728000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.95e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0031994 (aesculioside Ia)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
-7.9456 -2.6638 -1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9761 -1.4646 -0.4333 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6858 -1.9405 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5162 -1.0566 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3691 0.2655 0.6762 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8930 0.5820 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 0.0976 2.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 0.2999 2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0154 1.0618 1.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5923 1.4789 2.1178 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7028 2.3985 3.3609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1539 0.1841 2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6389 0.3826 2.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3895 1.0127 1.6751 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7541 1.2343 2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6034 0.1005 1.9068 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5377 0.0881 2.9934 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5388 1.1122 2.9622 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0361 2.4813 3.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5499 3.5526 3.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9706 2.3819 4.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2699 1.2167 1.6220 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1509 0.0863 1.4719 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2787 1.2837 0.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0560 1.2420 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4484 1.9702 -1.8381 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2136 1.3440 -2.2177 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3953 0.6782 -3.4880 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5732 1.4141 -4.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1843 1.1324 -4.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9031 0.6456 -3.7340 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2980 0.6092 -5.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3749 1.9194 -3.0568 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1742 3.0332 -3.9370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 0.1162 0.5137 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9553 -1.1133 0.1966 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -2.1758 -0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6897 -2.9392 0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6848 -3.8138 1.5233 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7330 -3.0572 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6218 -3.9762 2.9953 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2857 -4.7421 0.4522 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3292 -5.6064 0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8315 -3.9206 -0.7156 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2798 -4.8140 -1.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 -3.0160 -1.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7662 -3.8303 -1.9571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7548 2.3604 1.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4536 2.7478 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0590 3.5091 2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2196 2.1304 0.9396 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5360 3.3473 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8869 2.9307 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8295 2.1668 0.7523 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3937 3.2257 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0669 1.4248 -0.0528 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5060 0.4024 -1.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9583 2.4893 -0.8058 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3388 2.8901 -2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3971 2.0338 -1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3472 1.1091 -2.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1503 1.4646 0.0744 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2844 2.5853 1.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8422 3.7800 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5964 1.0151 -0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3190 2.0757 -0.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7130 -0.2754 -1.0952 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1196 -0.5418 -1.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3645 -3.4942 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9518 -3.0416 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4867 -2.3866 -2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7630 -1.1512 1.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1421 -2.7741 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7015 -2.2932 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0310 -1.8659 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9667 -1.0005 -1.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8354 0.0700 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9407 -0.4993 2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4881 -0.6900 2.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9687 0.8074 3.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 0.3155 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6925 3.4606 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6053 2.2155 3.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1174 2.2506 4.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 -0.5771 1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3196 -0.2415 3.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 0.9744 3.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0764 -0.5946 3.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 0.3096 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -0.8153 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2684 0.8088 3.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6230 1.4629 4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9260 2.0940 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2735 -0.0134 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7475 2.2412 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2500 3.0032 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0059 -0.3407 -3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6987 2.4983 -4.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8285 1.0794 -5.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6880 1.7482 -4.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3416 -0.2173 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0729 -0.2752 -5.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4375 1.8869 -2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5177 2.7327 -4.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5064 0.2875 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1482 -1.7689 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1588 -4.4667 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2370 -2.4607 3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3372 -2.3873 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2073 -3.4347 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 -5.4058 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6105 -5.2774 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7047 -3.3364 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7550 -5.5268 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1749 -2.3612 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2927 -4.4964 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2332 2.0219 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5411 2.7876 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1473 3.7373 -0.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 3.7629 2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5187 4.4224 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8136 3.2605 3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 1.3810 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6730 4.1342 1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 3.8080 -0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6571 2.3231 -1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 3.8306 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1107 2.8053 2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6132 3.7039 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8868 4.0563 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0377 -0.4673 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2843 -0.0054 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7749 0.8395 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 3.3958 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 3.7412 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9308 2.9011 -1.5602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6417 1.4467 -2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3244 2.8538 1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9250 2.2611 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6200 3.5088 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1481 0.8561 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1248 1.6374 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3500 -0.1027 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2066 -1.2621 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
9 8 1 0
54 56 1 0
6 7 2 0
7 8 1 0
6 56 1 0
24 35 1 0
35 16 1 0
46 47 1 0
16 15 1 0
6 5 1 0
56 58 1 0
58 60 1 0
60 62 1 0
5 62 1 0
35 36 1 0
39 42 1 0
22 23 1 0
37 36 1 0
18 19 1 0
42 44 1 0
5 4 1 0
62 65 1 0
65 67 1 0
67 2 1 0
2 4 1 0
14 15 1 0
19 21 1 0
10 11 1 1
39 40 1 0
54 55 1 1
19 20 2 0
5 77 1 1
13 14 1 0
67 68 1 0
44 46 1 0
2 1 1 6
40 41 1 0
62 63 1 1
46 37 1 0
48 49 1 6
48 50 1 0
13 12 1 0
51123 1 6
14 48 1 0
9 81 1 6
48 51 1 0
60 61 1 0
10 12 1 0
65 66 1 0
10 51 1 0
2 3 1 0
42 43 1 0
58 59 1 0
37 38 1 0
56 57 1 6
44 45 1 0
63 64 1 0
38 39 1 0
10 9 1 0
51 52 1 0
52 53 1 0
53 54 1 0
31 33 1 0
33 26 1 0
26 27 1 0
27 28 1 0
28 31 1 0
9 54 1 0
28 29 1 0
16 17 1 0
29 30 1 0
17 18 1 0
31 32 1 0
18 22 1 0
33 34 1 0
22 24 1 0
26 25 1 0
24 25 1 0
37106 1 6
39107 1 1
42111 1 6
44113 1 1
46115 1 6
43112 1 0
45114 1 0
47116 1 0
40108 1 0
40109 1 0
41110 1 0
16 90 1 6
18 91 1 1
22 93 1 1
24 95 1 1
35105 1 6
23 94 1 0
21 92 1 0
13 87 1 0
13 88 1 0
14 89 1 6
12 85 1 0
12 86 1 0
52124 1 0
52125 1 0
53126 1 0
53127 1 0
7 78 1 0
8 79 1 0
8 80 1 0
58134 1 1
60136 1 6
65141 1 1
67143 1 6
4 75 1 0
4 76 1 0
11 82 1 0
11 83 1 0
11 84 1 0
55128 1 0
55129 1 0
55130 1 0
68144 1 0
1 69 1 0
1 70 1 0
1 71 1 0
63138 1 0
63139 1 0
49117 1 0
49118 1 0
49119 1 0
50120 1 0
50121 1 0
50122 1 0
61137 1 0
66142 1 0
3 72 1 0
3 73 1 0
3 74 1 0
59135 1 0
57131 1 0
57132 1 0
57133 1 0
64140 1 0
31101 1 1
33103 1 1
26 96 1 1
28 97 1 1
29 98 1 0
29 99 1 0
30100 1 0
32102 1 0
34104 1 0
M END
PDB for NP0031994 (aesculioside Ia)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 -7.946 -2.664 -1.406 0.00 0.00 C+0 HETATM 2 C UNK 0 -7.976 -1.465 -0.433 0.00 0.00 C+0 HETATM 3 C UNK 0 -8.686 -1.940 0.853 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.516 -1.057 -0.117 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.369 0.266 0.676 0.00 0.00 C+0 HETATM 6 C UNK 0 -4.893 0.582 0.952 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.337 0.098 2.082 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.919 0.300 2.529 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.015 1.062 1.531 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.592 1.479 2.118 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.703 2.398 3.361 0.00 0.00 C+0 HETATM 12 C UNK 0 0.154 0.184 2.558 0.00 0.00 C+0 HETATM 13 C UNK 0 1.639 0.383 2.851 0.00 0.00 C+0 HETATM 14 C UNK 0 2.389 1.013 1.675 0.00 0.00 C+0 HETATM 15 O UNK 0 3.754 1.234 2.067 0.00 0.00 O+0 HETATM 16 C UNK 0 4.603 0.101 1.907 0.00 0.00 C+0 HETATM 17 O UNK 0 5.538 0.088 2.993 0.00 0.00 O+0 HETATM 18 C UNK 0 6.539 1.112 2.962 0.00 0.00 C+0 HETATM 19 C UNK 0 6.036 2.481 3.438 0.00 0.00 C+0 HETATM 20 O UNK 0 6.550 3.553 3.153 0.00 0.00 O+0 HETATM 21 O UNK 0 4.971 2.382 4.271 0.00 0.00 O+0 HETATM 22 C UNK 0 7.270 1.217 1.622 0.00 0.00 C+0 HETATM 23 O UNK 0 8.151 0.086 1.472 0.00 0.00 O+0 HETATM 24 C UNK 0 6.279 1.284 0.452 0.00 0.00 C+0 HETATM 25 O UNK 0 7.056 1.242 -0.766 0.00 0.00 O+0 HETATM 26 C UNK 0 6.448 1.970 -1.838 0.00 0.00 C+0 HETATM 27 O UNK 0 5.214 1.344 -2.218 0.00 0.00 O+0 HETATM 28 C UNK 0 5.395 0.678 -3.488 0.00 0.00 C+0 HETATM 29 C UNK 0 4.573 1.414 -4.553 0.00 0.00 C+0 HETATM 30 O UNK 0 3.184 1.132 -4.354 0.00 0.00 O+0 HETATM 31 C UNK 0 6.903 0.646 -3.734 0.00 0.00 C+0 HETATM 32 O UNK 0 7.298 0.609 -5.100 0.00 0.00 O+0 HETATM 33 C UNK 0 7.375 1.919 -3.057 0.00 0.00 C+0 HETATM 34 O UNK 0 7.174 3.033 -3.937 0.00 0.00 O+0 HETATM 35 C UNK 0 5.272 0.116 0.514 0.00 0.00 C+0 HETATM 36 O UNK 0 5.955 -1.113 0.197 0.00 0.00 O+0 HETATM 37 C UNK 0 5.078 -2.176 -0.173 0.00 0.00 C+0 HETATM 38 O UNK 0 4.690 -2.939 0.974 0.00 0.00 O+0 HETATM 39 C UNK 0 5.685 -3.814 1.523 0.00 0.00 C+0 HETATM 40 C UNK 0 6.733 -3.057 2.358 0.00 0.00 C+0 HETATM 41 O UNK 0 7.622 -3.976 2.995 0.00 0.00 O+0 HETATM 42 C UNK 0 6.286 -4.742 0.452 0.00 0.00 C+0 HETATM 43 O UNK 0 7.329 -5.606 0.921 0.00 0.00 O+0 HETATM 44 C UNK 0 6.832 -3.921 -0.716 0.00 0.00 C+0 HETATM 45 O UNK 0 7.280 -4.814 -1.753 0.00 0.00 O+0 HETATM 46 C UNK 0 5.742 -3.016 -1.283 0.00 0.00 C+0 HETATM 47 O UNK 0 4.766 -3.830 -1.957 0.00 0.00 O+0 HETATM 48 C UNK 0 1.755 2.360 1.200 0.00 0.00 C+0 HETATM 49 C UNK 0 2.454 2.748 -0.134 0.00 0.00 C+0 HETATM 50 C UNK 0 2.059 3.509 2.184 0.00 0.00 C+0 HETATM 51 C UNK 0 0.220 2.130 0.940 0.00 0.00 C+0 HETATM 52 C UNK 0 -0.536 3.347 0.369 0.00 0.00 C+0 HETATM 53 C UNK 0 -1.887 2.931 -0.221 0.00 0.00 C+0 HETATM 54 C UNK 0 -2.829 2.167 0.752 0.00 0.00 C+0 HETATM 55 C UNK 0 -3.394 3.226 1.750 0.00 0.00 C+0 HETATM 56 C UNK 0 -4.067 1.425 -0.053 0.00 0.00 C+0 HETATM 57 C UNK 0 -3.506 0.402 -1.095 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.958 2.489 -0.806 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.339 2.890 -2.044 0.00 0.00 O+0 HETATM 60 C UNK 0 -6.397 2.034 -1.153 0.00 0.00 C+0 HETATM 61 O UNK 0 -6.347 1.109 -2.244 0.00 0.00 O+0 HETATM 62 C UNK 0 -7.150 1.465 0.074 0.00 0.00 C+0 HETATM 63 C UNK 0 -7.284 2.585 1.152 0.00 0.00 C+0 HETATM 64 O UNK 0 -7.842 3.780 0.612 0.00 0.00 O+0 HETATM 65 C UNK 0 -8.596 1.015 -0.267 0.00 0.00 C+0 HETATM 66 O UNK 0 -9.319 2.076 -0.918 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.713 -0.275 -1.095 0.00 0.00 C+0 HETATM 68 O UNK 0 -10.120 -0.542 -1.243 0.00 0.00 O+0 HETATM 69 H UNK 0 -7.364 -3.494 -0.989 0.00 0.00 H+0 HETATM 70 H UNK 0 -8.952 -3.042 -1.616 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.487 -2.387 -2.362 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.763 -1.151 1.606 0.00 0.00 H+0 HETATM 73 H UNK 0 -8.142 -2.774 1.313 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.701 -2.293 0.642 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.031 -1.866 0.447 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.967 -1.000 -1.059 0.00 0.00 H+0 HETATM 77 H UNK 0 -6.835 0.070 1.654 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.941 -0.499 2.764 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.488 -0.690 2.721 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.969 0.807 3.495 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.750 0.316 0.771 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.693 3.461 3.112 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.605 2.216 3.946 0.00 0.00 H+0 HETATM 84 H UNK 0 0.117 2.251 4.067 0.00 0.00 H+0 HETATM 85 H UNK 0 0.067 -0.577 1.771 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.320 -0.242 3.451 0.00 0.00 H+0 HETATM 87 H UNK 0 1.794 0.974 3.759 0.00 0.00 H+0 HETATM 88 H UNK 0 2.076 -0.595 3.089 0.00 0.00 H+0 HETATM 89 H UNK 0 2.364 0.310 0.830 0.00 0.00 H+0 HETATM 90 H UNK 0 4.022 -0.815 2.032 0.00 0.00 H+0 HETATM 91 H UNK 0 7.268 0.809 3.724 0.00 0.00 H+0 HETATM 92 H UNK 0 4.623 1.463 4.242 0.00 0.00 H+0 HETATM 93 H UNK 0 7.926 2.094 1.591 0.00 0.00 H+0 HETATM 94 H UNK 0 8.274 -0.013 0.506 0.00 0.00 H+0 HETATM 95 H UNK 0 5.747 2.241 0.519 0.00 0.00 H+0 HETATM 96 H UNK 0 6.250 3.003 -1.531 0.00 0.00 H+0 HETATM 97 H UNK 0 5.006 -0.341 -3.381 0.00 0.00 H+0 HETATM 98 H UNK 0 4.699 2.498 -4.480 0.00 0.00 H+0 HETATM 99 H UNK 0 4.829 1.079 -5.562 0.00 0.00 H+0 HETATM 100 H UNK 0 2.688 1.748 -4.921 0.00 0.00 H+0 HETATM 101 H UNK 0 7.342 -0.217 -3.217 0.00 0.00 H+0 HETATM 102 H UNK 0 7.073 -0.275 -5.444 0.00 0.00 H+0 HETATM 103 H UNK 0 8.438 1.887 -2.797 0.00 0.00 H+0 HETATM 104 H UNK 0 7.518 2.733 -4.803 0.00 0.00 H+0 HETATM 105 H UNK 0 4.506 0.288 -0.248 0.00 0.00 H+0 HETATM 106 H UNK 0 4.148 -1.769 -0.589 0.00 0.00 H+0 HETATM 107 H UNK 0 5.159 -4.467 2.232 0.00 0.00 H+0 HETATM 108 H UNK 0 6.237 -2.461 3.129 0.00 0.00 H+0 HETATM 109 H UNK 0 7.337 -2.387 1.746 0.00 0.00 H+0 HETATM 110 H UNK 0 8.207 -3.435 3.559 0.00 0.00 H+0 HETATM 111 H UNK 0 5.498 -5.406 0.075 0.00 0.00 H+0 HETATM 112 H UNK 0 7.611 -5.277 1.805 0.00 0.00 H+0 HETATM 113 H UNK 0 7.705 -3.336 -0.404 0.00 0.00 H+0 HETATM 114 H UNK 0 7.755 -5.527 -1.275 0.00 0.00 H+0 HETATM 115 H UNK 0 6.175 -2.361 -2.048 0.00 0.00 H+0 HETATM 116 H UNK 0 5.293 -4.496 -2.447 0.00 0.00 H+0 HETATM 117 H UNK 0 2.233 2.022 -0.924 0.00 0.00 H+0 HETATM 118 H UNK 0 3.541 2.788 -0.019 0.00 0.00 H+0 HETATM 119 H UNK 0 2.147 3.737 -0.486 0.00 0.00 H+0 HETATM 120 H UNK 0 3.126 3.763 2.177 0.00 0.00 H+0 HETATM 121 H UNK 0 1.519 4.422 1.916 0.00 0.00 H+0 HETATM 122 H UNK 0 1.814 3.260 3.217 0.00 0.00 H+0 HETATM 123 H UNK 0 0.203 1.381 0.130 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.673 4.134 1.115 0.00 0.00 H+0 HETATM 125 H UNK 0 0.032 3.808 -0.446 0.00 0.00 H+0 HETATM 126 H UNK 0 -1.657 2.323 -1.099 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.385 3.831 -0.602 0.00 0.00 H+0 HETATM 128 H UNK 0 -4.111 2.805 2.459 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.613 3.704 2.338 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.887 4.056 1.238 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.038 -0.467 -0.623 0.00 0.00 H+0 HETATM 132 H UNK 0 -4.284 -0.005 -1.740 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.775 0.840 -1.777 0.00 0.00 H+0 HETATM 134 H UNK 0 -5.053 3.396 -0.209 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.743 3.741 -2.296 0.00 0.00 H+0 HETATM 136 H UNK 0 -6.931 2.901 -1.560 0.00 0.00 H+0 HETATM 137 H UNK 0 -5.642 1.447 -2.834 0.00 0.00 H+0 HETATM 138 H UNK 0 -6.324 2.854 1.597 0.00 0.00 H+0 HETATM 139 H UNK 0 -7.925 2.261 1.980 0.00 0.00 H+0 HETATM 140 H UNK 0 -8.620 3.509 0.075 0.00 0.00 H+0 HETATM 141 H UNK 0 -9.148 0.856 0.669 0.00 0.00 H+0 HETATM 142 H UNK 0 -10.125 1.637 -1.267 0.00 0.00 H+0 HETATM 143 H UNK 0 -8.350 -0.103 -2.112 0.00 0.00 H+0 HETATM 144 H UNK 0 -10.207 -1.262 -1.892 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 67 4 1 3 CONECT 3 2 72 73 74 CONECT 4 5 2 75 76 CONECT 5 6 62 4 77 CONECT 6 7 56 5 CONECT 7 6 8 78 CONECT 8 9 7 79 80 CONECT 9 8 81 10 54 CONECT 10 11 12 51 9 CONECT 11 10 82 83 84 CONECT 12 13 10 85 86 CONECT 13 14 12 87 88 CONECT 14 15 13 48 89 CONECT 15 16 14 CONECT 16 35 15 17 90 CONECT 17 16 18 CONECT 18 19 17 22 91 CONECT 19 18 21 20 CONECT 20 19 CONECT 21 19 92 CONECT 22 23 18 24 93 CONECT 23 22 94 CONECT 24 35 22 25 95 CONECT 25 26 24 CONECT 26 33 27 25 96 CONECT 27 26 28 CONECT 28 27 31 29 97 CONECT 29 28 30 98 99 CONECT 30 29 100 CONECT 31 33 28 32 101 CONECT 32 31 102 CONECT 33 31 26 34 103 CONECT 34 33 104 CONECT 35 24 16 36 105 CONECT 36 35 37 CONECT 37 36 46 38 106 CONECT 38 37 39 CONECT 39 42 40 38 107 CONECT 40 39 41 108 109 CONECT 41 40 110 CONECT 42 39 44 43 111 CONECT 43 42 112 CONECT 44 42 46 45 113 CONECT 45 44 114 CONECT 46 47 44 37 115 CONECT 47 46 116 CONECT 48 49 50 14 51 CONECT 49 48 117 118 119 CONECT 50 48 120 121 122 CONECT 51 123 48 10 52 CONECT 52 51 53 124 125 CONECT 53 52 54 126 127 CONECT 54 56 55 53 9 CONECT 55 54 128 129 130 CONECT 56 54 6 58 57 CONECT 57 56 131 132 133 CONECT 58 56 60 59 134 CONECT 59 58 135 CONECT 60 58 62 61 136 CONECT 61 60 137 CONECT 62 60 5 65 63 CONECT 63 62 64 138 139 CONECT 64 63 140 CONECT 65 62 67 66 141 CONECT 66 65 142 CONECT 67 65 2 68 143 CONECT 68 67 144 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 3 CONECT 73 3 CONECT 74 3 CONECT 75 4 CONECT 76 4 CONECT 77 5 CONECT 78 7 CONECT 79 8 CONECT 80 8 CONECT 81 9 CONECT 82 11 CONECT 83 11 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 13 CONECT 88 13 CONECT 89 14 CONECT 90 16 CONECT 91 18 CONECT 92 21 CONECT 93 22 CONECT 94 23 CONECT 95 24 CONECT 96 26 CONECT 97 28 CONECT 98 29 CONECT 99 29 CONECT 100 30 CONECT 101 31 CONECT 102 32 CONECT 103 33 CONECT 104 34 CONECT 105 35 CONECT 106 37 CONECT 107 39 CONECT 108 40 CONECT 109 40 CONECT 110 41 CONECT 111 42 CONECT 112 43 CONECT 113 44 CONECT 114 45 CONECT 115 46 CONECT 116 47 CONECT 117 49 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 50 CONECT 122 50 CONECT 123 51 CONECT 124 52 CONECT 125 52 CONECT 126 53 CONECT 127 53 CONECT 128 55 CONECT 129 55 CONECT 130 55 CONECT 131 57 CONECT 132 57 CONECT 133 57 CONECT 134 58 CONECT 135 59 CONECT 136 60 CONECT 137 61 CONECT 138 63 CONECT 139 63 CONECT 140 64 CONECT 141 65 CONECT 142 66 CONECT 143 67 CONECT 144 68 MASTER 0 0 0 0 0 0 0 0 144 0 302 0 END SMILES for NP0031994 (aesculioside Ia)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0031994 (aesculioside Ia)InChI=1S/C47H76O21/c1-42(2)14-19-18-8-9-23-44(5)12-11-24(43(3,4)22(44)10-13-45(23,6)46(18,7)35(58)37(60)47(19,17-50)36(59)34(42)57)65-41-33(68-40-29(55)27(53)25(51)20(15-48)63-40)31(30(56)32(67-41)38(61)62)66-39-28(54)26(52)21(16-49)64-39/h8,19-37,39-41,48-60H,9-17H2,1-7H3,(H,61,62)/t19-,20+,21-,22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,39-,40-,41+,44-,45+,46-,47+/m0/s1 3D Structure for NP0031994 (aesculioside Ia) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H76O21 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 977.1040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 976.48791 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4R,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])=C5[C@]6([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]6(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]5(C([H])([H])[H])[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H76O21/c1-42(2)14-19-18-8-9-23-44(5)12-11-24(43(3,4)22(44)10-13-45(23,6)46(18,7)35(58)37(60)47(19,17-50)36(59)34(42)57)65-41-33(68-40-29(55)27(53)25(51)20(15-48)63-40)31(30(56)32(67-41)38(61)62)66-39-28(54)26(52)21(16-49)64-39/h8,19-37,39-41,48-60H,9-17H2,1-7H3,(H,61,62)/t19-,20+,21-,22-,23+,24-,25-,26+,27+,28+,29+,30-,31+,32-,33+,34-,35-,36-,37+,39-,40-,41+,44-,45+,46-,47+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | SFSCPAMOTYSWMO-OHVDNYJSSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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