Showing NP-Card for gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+ (NP0039375)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 21:49:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:12:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0039375 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+ is found in A. elatiusa, A. lilacinum and Dianthus superbus var.longicalycinus (MAXIM.) WILL . gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+ was first documented in 2010 (Timite, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)
Mrv1652306202123493D
144151 0 0 0 0 999 V2000
1.5634 -2.9518 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 -1.6979 -3.4471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3203 -1.1990 -4.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -0.6244 -3.5948 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1071 0.5816 -2.6808 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2284 0.1945 -1.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1491 -0.3157 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -1.4809 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 0.6934 -0.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3780 0.2787 -0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1683 1.3937 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 2.3959 -0.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4166 3.5393 -0.7431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6028 4.2081 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 5.0549 0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9754 6.1509 1.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 5.7594 2.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1424 5.7839 2.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
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-2.1322 4.4140 3.4429 C 0 0 2 0 0 0 0 0 0 0 0 0
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-0.3988 4.2808 1.6026 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.1204 -1.0345 -4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.6386 1.4507 -0.3864 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7969 1.1474 1.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8044 0.0025 1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2334 0.5506 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -1.2027 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.1011 1.0627 6.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.1379 -0.6971 3.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.4867 -1.5330 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8710 -2.0573 5.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 -3.4238 6.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 -3.4649 4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 -4.1972 4.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -2.9333 4.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 -4.0814 6.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 -4.2782 6.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9185 -1.9976 6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6928 -1.9485 8.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -1.3031 9.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -0.4372 8.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -2.2005 7.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 0.8533 8.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -0.5824 4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 1.1130 5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -0.0271 5.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 1.5315 3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 1.0769 3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -1.2066 4.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2816 -0.4075 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3124 -2.6880 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
1.5634 -2.9518 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 -1.6979 -3.4471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3203 -1.1990 -4.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -0.6244 -3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 0.5816 -2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 0.1945 -1.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1491 -0.3157 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -1.4809 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 0.6934 -0.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3780 0.2787 -0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1683 1.3937 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 2.3959 -0.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4166 3.5393 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 4.2081 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 5.0549 0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9754 6.1509 1.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 5.7594 2.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1424 5.7839 2.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 7.0802 2.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 4.4140 3.4429 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2905 4.3538 4.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 4.2594 3.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1638 3.0299 3.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 4.2808 1.6026 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8854 4.8781 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 1.8177 -2.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3454 1.8092 -2.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 0.3892 -2.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3014 -0.0978 -3.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 -1.2540 -3.5937 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1204 -1.0345 -4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 -1.0754 -5.9749 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.6386 1.4507 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 1.1474 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 0.0025 1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2334 0.5506 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -1.2027 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 -2.4705 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -2.8936 2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -1.7557 3.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7921 -2.1795 4.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5623 -2.7994 5.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 -3.2592 4.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4845 -3.5602 6.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0034 -2.3184 6.8448 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4046 -2.7447 8.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 -1.1316 6.9010 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9554 -1.2807 8.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8716 0.0917 7.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 1.0627 6.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4673 0.0093 8.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 -0.9095 5.4814 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3312 0.2430 5.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1324 0.6826 3.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.4428 3.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1379 -0.6971 3.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -0.8725 -1.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1700 -2.0822 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 -2.7233 -5.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3161 -3.7442 -4.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7005 -0.3074 -3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 -1.9704 -3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -0.9478 -5.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8439 -0.2776 -4.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 1.2824 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 1.1207 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2443 4.3299 5.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3382 3.2559 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 5.7835 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6267 -3.7035 -5.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6634 -4.7926 -4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -2.2903 -3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 -3.0382 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 -0.9642 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 -1.3345 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 2.2477 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 1.8632 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 2.0695 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 0.9152 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -0.1458 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 0.7548 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 1.5040 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.3074 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -3.3350 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -3.6961 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.5392 -4.1972 4.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -2.9333 4.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 -4.0814 6.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 -4.2782 6.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9185 -1.9976 6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6928 -1.9485 8.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -1.3031 9.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -0.4372 8.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -2.2005 7.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 0.8533 8.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -0.5824 4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 1.1130 5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -0.0271 5.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 1.5315 3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9785 -1.2066 4.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 0.2415 3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 -1.2968 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 -0.4075 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -2.7384 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 -2.6880 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
7 8 2 0
2 68 1 0
59 61 1 0
2 1 1 6
59 60 2 0
2 3 1 0
50 49 1 0
6 7 1 1
65 45 1 0
47 48 2 0
48 49 1 0
51 50 1 0
54 55 1 0
45 46 1 1
55 56 1 0
57 58 1 0
18 19 1 0
15 24 1 0
24 22 1 0
22 20 1 0
20 17 1 0
17 16 1 0
16 15 1 0
20 21 1 0
22 23 1 0
24 25 1 0
51 52 1 1
15 14 1 0
54 53 1 0
65 66 1 1
55 57 1 0
47 45 1 0
57 62 1 0
51 53 1 0
51 62 1 0
47 67 1 0
45 44 1 0
44 43 1 0
43 6 1 0
67 6 1 0
62 63 1 0
63 64 1 0
64 65 1 0
50 65 1 0
67 68 1 0
6 5 1 0
57 59 1 1
37 38 1 0
39 40 1 0
10 41 1 0
41 28 1 0
28 26 1 0
26 12 1 0
12 11 1 0
11 10 1 0
26 27 1 0
28 29 1 0
41 42 1 0
13 14 1 0
30 39 1 0
39 37 1 0
37 35 1 0
35 32 1 0
32 31 1 0
31 30 1 0
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5 4 1 0
32 33 1 0
7 9 1 0
33 34 1 0
17 18 1 0
30 29 1 0
12 13 1 0
10 9 1 0
56129 1 0
54126 1 0
54127 1 0
55128 1 6
53124 1 0
53125 1 0
62134 1 6
63135 1 0
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48117 1 0
49118 1 0
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50120 1 6
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58130 1 0
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52121 1 0
52122 1 0
52123 1 0
66139 1 0
66140 1 0
66141 1 0
44112 1 0
44113 1 0
43110 1 0
43111 1 0
67142 1 6
5 77 1 0
5 78 1 0
4 75 1 0
4 76 1 0
68143 1 0
68144 1 0
1 69 1 0
1 70 1 0
1 71 1 0
3 72 1 0
3 73 1 0
3 74 1 0
61133 1 0
23 91 1 0
15 83 1 6
20 88 1 6
21 89 1 0
22 90 1 1
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25 93 1 0
18 85 1 0
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17 84 1 1
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30 97 1 1
35102 1 6
36103 1 0
37104 1 1
38105 1 0
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40107 1 0
32 98 1 6
10 79 1 1
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27 95 1 0
28 96 1 1
41108 1 6
42109 1 0
13 81 1 0
13 82 1 0
12 80 1 1
33 99 1 0
33100 1 0
34101 1 0
M END
3D SDF for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)
Mrv1652306202123493D
144151 0 0 0 0 999 V2000
1.5634 -2.9518 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 -1.6979 -3.4471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3203 -1.1990 -4.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -0.6244 -3.5948 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1071 0.5816 -2.6808 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2284 0.1945 -1.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1491 -0.3157 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -1.4809 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 0.6934 -0.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3780 0.2787 -0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1683 1.3937 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 2.3959 -0.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4166 3.5393 -0.7431 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6028 4.2081 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 5.0549 0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9754 6.1509 1.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 5.7594 2.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1424 5.7839 2.6851 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5532 7.0802 2.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 4.4140 3.4429 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2905 4.3538 4.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 4.2594 3.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1638 3.0299 3.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 4.2808 1.6026 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8854 4.8781 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 1.8177 -2.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3454 1.8092 -2.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3014 -0.0978 -3.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 -1.2540 -3.5937 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1204 -1.0345 -4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 -1.0754 -5.9749 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1597 0.3112 -6.4101 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.6090 -2.1644 -6.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.6495 -3.2078 -5.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.2928 -2.5305 -3.8152 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4745 -3.4912 -2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -0.5049 -1.3741 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9062 -1.6033 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 1.4507 -0.3864 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7969 1.1474 1.1047 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8044 0.0025 1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2334 0.5506 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -1.2027 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 -2.4705 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -2.8936 2.3490 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4877 -1.7557 3.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7921 -2.1795 4.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5623 -2.7994 5.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 -3.2592 4.7469 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4845 -3.5602 6.1288 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0034 -2.3184 6.8448 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4046 -2.7447 8.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 -1.1316 6.9010 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9554 -1.2807 8.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8716 0.0917 7.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 1.0627 6.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4673 0.0093 8.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 -0.9095 5.4814 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3312 0.2430 5.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1324 0.6826 3.9626 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6443 -0.4428 3.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1379 -0.6971 3.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -0.8725 -1.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1700 -2.0822 -1.9588 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4298 -2.7233 -5.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -3.3549 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 -3.7442 -4.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7005 -0.3074 -3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 -1.9704 -3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -0.9478 -5.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -1.0645 -3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -0.2776 -4.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 1.2824 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 1.1207 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 -0.3508 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.6634 5.5624 3.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.9341 7.3274 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2443 4.3299 5.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 5.0519 3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 3.0366 4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 3.2559 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 5.7835 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 2.4503 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 1.4178 -3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7259 -1.3627 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5579 -1.2852 -6.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 0.3431 -7.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 0.5880 -5.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5480 1.0073 -5.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 -1.7364 -6.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -3.6256 -7.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 -3.7035 -5.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6634 -4.7926 -4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -2.2903 -3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 -3.0382 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 -0.9642 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 -1.3345 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 2.2477 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 1.8632 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 2.0695 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 0.9152 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -0.1458 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 0.7548 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 1.5040 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.3074 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -3.3350 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.8710 -2.0573 5.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9966 -3.4649 4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 -4.1972 4.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -2.9333 4.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 -4.0814 6.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 -4.2782 6.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9185 -1.9976 6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6928 -1.9485 8.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -1.3031 9.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -0.4372 8.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -2.2005 7.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 0.8533 8.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -0.5824 4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 1.1130 5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -0.0271 5.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 1.5315 3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 1.0769 3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -1.2066 4.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 0.2415 3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 -1.2968 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 -0.4075 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -2.7384 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 -2.6880 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0 0 0 0
7 8 2 0 0 0 0
2 68 1 0 0 0 0
59 61 1 0 0 0 0
2 1 1 6 0 0 0
59 60 2 0 0 0 0
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47 48 2 0 0 0 0
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10 9 1 0 0 0 0
56129 1 0 0 0 0
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66139 1 0 0 0 0
66140 1 0 0 0 0
66141 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
43110 1 0 0 0 0
43111 1 0 0 0 0
67142 1 6 0 0 0
5 77 1 0 0 0 0
5 78 1 0 0 0 0
4 75 1 0 0 0 0
4 76 1 0 0 0 0
68143 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
3 72 1 0 0 0 0
3 73 1 0 0 0 0
3 74 1 0 0 0 0
61133 1 0 0 0 0
23 91 1 0 0 0 0
15 83 1 6 0 0 0
20 88 1 6 0 0 0
21 89 1 0 0 0 0
22 90 1 1 0 0 0
24 92 1 6 0 0 0
25 93 1 0 0 0 0
18 85 1 0 0 0 0
18 86 1 0 0 0 0
17 84 1 1 0 0 0
19 87 1 0 0 0 0
30 97 1 1 0 0 0
35102 1 6 0 0 0
36103 1 0 0 0 0
37104 1 1 0 0 0
38105 1 0 0 0 0
39106 1 6 0 0 0
40107 1 0 0 0 0
32 98 1 6 0 0 0
10 79 1 1 0 0 0
26 94 1 6 0 0 0
27 95 1 0 0 0 0
28 96 1 1 0 0 0
41108 1 6 0 0 0
42109 1 0 0 0 0
13 81 1 0 0 0 0
13 82 1 0 0 0 0
12 80 1 1 0 0 0
33 99 1 0 0 0 0
33100 1 0 0 0 0
34101 1 0 0 0 0
M END
> <DATABASE_ID>
NP0039375
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C48H76O20/c1-43(2)13-15-48(16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(51)47(6,41(60)61)27(44)9-12-46(26,45)5)42(62)68-40-36(59)37(67-39-35(58)33(56)30(53)24(19-50)65-39)31(54)25(66-40)20-63-38-34(57)32(55)29(52)23(18-49)64-38/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,44-,45-,46-,47+,48+/m1/s1
> <INCHI_KEY>
IEJFXRHTMBOACN-KNBGRRQZSA-N
> <FORMULA>
C48H76O20
> <MOLECULAR_WEIGHT>
973.116
> <EXACT_MASS>
972.492994847
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
101.06647795002087
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-8a-({[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid
> <ALOGPS_LOGP>
0.90
> <JCHEM_LOGP>
-0.02321335233333488
> <ALOGPS_LOGS>
-3.03
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.77223861234919
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.567600219620655
> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377575275096
> <JCHEM_POLAR_SURFACE_AREA>
332.28
> <JCHEM_REFRACTIVITY>
232.59950000000015
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.03e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-8a-({[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)
RDKit 3D
144151 0 0 0 0 0 0 0 0999 V2000
1.5634 -2.9518 -4.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9885 -1.6979 -3.4471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3203 -1.1990 -4.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -0.6244 -3.5948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1071 0.5816 -2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2284 0.1945 -1.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1491 -0.3157 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -1.4809 -0.4692 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 0.6934 -0.6608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3780 0.2787 -0.2625 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1683 1.3937 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4350 2.3959 -0.8347 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4166 3.5393 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6028 4.2081 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5086 5.0549 0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9754 6.1509 1.6477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6197 5.7594 2.8783 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1424 5.7839 2.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5532 7.0802 2.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1322 4.4140 3.4429 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2905 4.3538 4.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 4.2594 3.1201 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1638 3.0299 3.6850 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3988 4.2808 1.6026 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8854 4.8781 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5841 1.8177 -2.2529 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3454 1.8092 -2.9696 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1184 0.3892 -2.1564 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3014 -0.0978 -3.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1411 -1.2540 -3.5937 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1204 -1.0345 -4.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 -1.0754 -5.9749 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1597 0.3112 -6.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1312 1.3070 -6.0852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 -2.1644 -6.2439 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8483 -2.7903 -7.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6495 -3.2078 -5.1339 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6938 -4.2413 -5.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2928 -2.5305 -3.8152 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4745 -3.4912 -2.7603 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -0.5049 -1.3741 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9062 -1.6033 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 1.4507 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 1.1474 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8044 0.0025 1.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2334 0.5506 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -1.2027 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 -2.4705 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9528 -2.8936 2.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4877 -1.7557 3.2409 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7921 -2.1795 4.7508 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5623 -2.7994 5.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 -3.2592 4.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4845 -3.5602 6.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0034 -2.3184 6.8448 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4046 -2.7447 8.1519 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9982 -1.1316 6.9010 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9554 -1.2807 8.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8716 0.0917 7.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 1.0627 6.5363 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4673 0.0093 8.4497 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3571 -0.9095 5.4814 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3312 0.2430 5.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1324 0.6826 3.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6443 -0.4428 3.0073 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1379 -0.6971 3.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 -0.8725 -1.0007 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1700 -2.0822 -1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4298 -2.7233 -5.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6154 -3.3549 -3.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3161 -3.7442 -4.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7005 -0.3074 -3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0956 -1.9704 -3.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2047 -0.9478 -5.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0887 -1.0645 -3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8439 -0.2776 -4.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2773 1.2824 -2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0076 1.1207 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 -0.3508 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 2.7953 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3933 3.1627 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5866 4.2692 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0996 5.5078 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 6.5581 3.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 5.5624 3.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4741 5.0674 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9341 7.3274 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6885 3.5639 3.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 4.3299 5.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0721 5.0519 3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 3.0366 4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3382 3.2559 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8701 5.7835 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2612 2.4503 -2.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5471 1.4178 -3.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0981 0.4207 -1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7259 -1.3627 -2.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5579 -1.2852 -6.5631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9798 0.3431 -7.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2307 0.5880 -5.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5480 1.0073 -5.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6008 -1.7364 -6.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3368 -3.6256 -7.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6267 -3.7035 -5.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6634 -4.7926 -4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2229 -2.2903 -3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 -3.0382 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4208 -0.9642 -2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 -1.3345 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 2.2477 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5761 1.8632 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0978 2.0695 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7959 0.9152 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0238 -0.1458 1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3892 0.7548 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4189 1.5040 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4726 -3.3074 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0388 -3.3350 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -3.6961 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4867 -1.5330 2.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8710 -2.0573 5.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8358 -3.4238 6.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9966 -3.4649 4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 -4.1972 4.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7400 -2.9333 4.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7554 -4.0814 6.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3090 -4.2782 6.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9185 -1.9976 6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6928 -1.9485 8.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -1.3031 9.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -0.4372 8.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3769 -2.2005 7.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 0.8533 8.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 -0.5824 4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6837 1.1130 5.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3729 -0.0271 5.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4386 1.5315 3.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0977 1.0769 3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9785 -1.2066 4.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5811 0.2415 3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6425 -1.2968 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2816 -0.4075 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0473 -2.7384 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 -2.6880 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
4 2 1 0
7 8 2 0
2 68 1 0
59 61 1 0
2 1 1 6
59 60 2 0
2 3 1 0
50 49 1 0
6 7 1 1
65 45 1 0
47 48 2 0
48 49 1 0
51 50 1 0
54 55 1 0
45 46 1 1
55 56 1 0
57 58 1 0
18 19 1 0
15 24 1 0
24 22 1 0
22 20 1 0
20 17 1 0
17 16 1 0
16 15 1 0
20 21 1 0
22 23 1 0
24 25 1 0
51 52 1 1
15 14 1 0
54 53 1 0
65 66 1 1
55 57 1 0
47 45 1 0
57 62 1 0
51 53 1 0
51 62 1 0
47 67 1 0
45 44 1 0
44 43 1 0
43 6 1 0
67 6 1 0
62 63 1 0
63 64 1 0
64 65 1 0
50 65 1 0
67 68 1 0
6 5 1 0
57 59 1 1
37 38 1 0
39 40 1 0
10 41 1 0
41 28 1 0
28 26 1 0
26 12 1 0
12 11 1 0
11 10 1 0
26 27 1 0
28 29 1 0
41 42 1 0
13 14 1 0
30 39 1 0
39 37 1 0
37 35 1 0
35 32 1 0
32 31 1 0
31 30 1 0
35 36 1 0
5 4 1 0
32 33 1 0
7 9 1 0
33 34 1 0
17 18 1 0
30 29 1 0
12 13 1 0
10 9 1 0
56129 1 0
54126 1 0
54127 1 0
55128 1 6
53124 1 0
53125 1 0
62134 1 6
63135 1 0
63136 1 0
64137 1 0
64138 1 0
48117 1 0
49118 1 0
49119 1 0
50120 1 6
46114 1 0
46115 1 0
46116 1 0
58130 1 0
58131 1 0
58132 1 0
52121 1 0
52122 1 0
52123 1 0
66139 1 0
66140 1 0
66141 1 0
44112 1 0
44113 1 0
43110 1 0
43111 1 0
67142 1 6
5 77 1 0
5 78 1 0
4 75 1 0
4 76 1 0
68143 1 0
68144 1 0
1 69 1 0
1 70 1 0
1 71 1 0
3 72 1 0
3 73 1 0
3 74 1 0
61133 1 0
23 91 1 0
15 83 1 6
20 88 1 6
21 89 1 0
22 90 1 1
24 92 1 6
25 93 1 0
18 85 1 0
18 86 1 0
17 84 1 1
19 87 1 0
30 97 1 1
35102 1 6
36103 1 0
37104 1 1
38105 1 0
39106 1 6
40107 1 0
32 98 1 6
10 79 1 1
26 94 1 6
27 95 1 0
28 96 1 1
41108 1 6
42109 1 0
13 81 1 0
13 82 1 0
12 80 1 1
33 99 1 0
33100 1 0
34101 1 0
M END
PDB for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)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 1.563 -2.952 -4.237 0.00 0.00 C+0 HETATM 2 C UNK 0 1.988 -1.698 -3.447 0.00 0.00 C+0 HETATM 3 C UNK 0 3.320 -1.199 -4.043 0.00 0.00 C+0 HETATM 4 C UNK 0 0.893 -0.624 -3.595 0.00 0.00 C+0 HETATM 5 C UNK 0 1.107 0.582 -2.681 0.00 0.00 C+0 HETATM 6 C UNK 0 1.228 0.195 -1.189 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.149 -0.316 -0.715 0.00 0.00 C+0 HETATM 8 O UNK 0 -0.430 -1.481 -0.469 0.00 0.00 O+0 HETATM 9 O UNK 0 -1.067 0.693 -0.661 0.00 0.00 O+0 HETATM 10 C UNK 0 -2.378 0.279 -0.263 0.00 0.00 C+0 HETATM 11 O UNK 0 -3.168 1.394 0.172 0.00 0.00 O+0 HETATM 12 C UNK 0 -3.435 2.396 -0.835 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.417 3.539 -0.743 0.00 0.00 C+0 HETATM 14 O UNK 0 -2.603 4.208 0.514 0.00 0.00 O+0 HETATM 15 C UNK 0 -1.509 5.055 0.851 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.975 6.151 1.648 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.620 5.759 2.878 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.142 5.784 2.685 0.00 0.00 C+0 HETATM 19 O UNK 0 -4.553 7.080 2.251 0.00 0.00 O+0 HETATM 20 C UNK 0 -2.132 4.414 3.443 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.291 4.354 4.869 0.00 0.00 O+0 HETATM 22 C UNK 0 -0.646 4.259 3.120 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.164 3.030 3.685 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.399 4.281 1.603 0.00 0.00 C+0 HETATM 25 O UNK 0 0.885 4.878 1.336 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.584 1.818 -2.253 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.345 1.809 -2.970 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.118 0.389 -2.156 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.301 -0.098 -3.503 0.00 0.00 O+0 HETATM 30 C UNK 0 -5.141 -1.254 -3.594 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.120 -1.034 -4.611 0.00 0.00 O+0 HETATM 32 C UNK 0 -5.656 -1.075 -5.975 0.00 0.00 C+0 HETATM 33 C UNK 0 -5.160 0.311 -6.410 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.131 1.307 -6.085 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.609 -2.164 -6.244 0.00 0.00 C+0 HETATM 36 O UNK 0 -4.848 -2.790 -7.508 0.00 0.00 O+0 HETATM 37 C UNK 0 -4.649 -3.208 -5.134 0.00 0.00 C+0 HETATM 38 O UNK 0 -3.694 -4.241 -5.429 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.293 -2.531 -3.815 0.00 0.00 C+0 HETATM 40 O UNK 0 -4.474 -3.491 -2.760 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.134 -0.505 -1.374 0.00 0.00 C+0 HETATM 42 O UNK 0 -3.906 -1.603 -0.829 0.00 0.00 O+0 HETATM 43 C UNK 0 1.639 1.451 -0.386 0.00 0.00 C+0 HETATM 44 C UNK 0 1.797 1.147 1.105 0.00 0.00 C+0 HETATM 45 C UNK 0 2.804 0.003 1.441 0.00 0.00 C+0 HETATM 46 C UNK 0 4.233 0.551 1.140 0.00 0.00 C+0 HETATM 47 C UNK 0 2.586 -1.203 0.488 0.00 0.00 C+0 HETATM 48 C UNK 0 2.647 -2.470 0.942 0.00 0.00 C+0 HETATM 49 C UNK 0 2.953 -2.894 2.349 0.00 0.00 C+0 HETATM 50 C UNK 0 3.488 -1.756 3.241 0.00 0.00 C+0 HETATM 51 C UNK 0 3.792 -2.180 4.751 0.00 0.00 C+0 HETATM 52 C UNK 0 2.562 -2.799 5.460 0.00 0.00 C+0 HETATM 53 C UNK 0 4.914 -3.259 4.747 0.00 0.00 C+0 HETATM 54 C UNK 0 5.484 -3.560 6.129 0.00 0.00 C+0 HETATM 55 C UNK 0 6.003 -2.318 6.845 0.00 0.00 C+0 HETATM 56 O UNK 0 6.405 -2.745 8.152 0.00 0.00 O+0 HETATM 57 C UNK 0 4.998 -1.132 6.901 0.00 0.00 C+0 HETATM 58 C UNK 0 3.955 -1.281 8.024 0.00 0.00 C+0 HETATM 59 C UNK 0 5.872 0.092 7.238 0.00 0.00 C+0 HETATM 60 O UNK 0 6.101 1.063 6.536 0.00 0.00 O+0 HETATM 61 O UNK 0 6.467 0.009 8.450 0.00 0.00 O+0 HETATM 62 C UNK 0 4.357 -0.910 5.481 0.00 0.00 C+0 HETATM 63 C UNK 0 3.331 0.243 5.414 0.00 0.00 C+0 HETATM 64 C UNK 0 3.132 0.683 3.963 0.00 0.00 C+0 HETATM 65 C UNK 0 2.644 -0.443 3.007 0.00 0.00 C+0 HETATM 66 C UNK 0 1.138 -0.697 3.324 0.00 0.00 C+0 HETATM 67 C UNK 0 2.343 -0.873 -1.001 0.00 0.00 C+0 HETATM 68 C UNK 0 2.170 -2.082 -1.959 0.00 0.00 C+0 HETATM 69 H UNK 0 1.430 -2.723 -5.300 0.00 0.00 H+0 HETATM 70 H UNK 0 0.615 -3.355 -3.863 0.00 0.00 H+0 HETATM 71 H UNK 0 2.316 -3.744 -4.156 0.00 0.00 H+0 HETATM 72 H UNK 0 3.700 -0.307 -3.537 0.00 0.00 H+0 HETATM 73 H UNK 0 4.096 -1.970 -3.971 0.00 0.00 H+0 HETATM 74 H UNK 0 3.205 -0.948 -5.104 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.089 -1.065 -3.378 0.00 0.00 H+0 HETATM 76 H UNK 0 0.844 -0.278 -4.635 0.00 0.00 H+0 HETATM 77 H UNK 0 0.277 1.282 -2.829 0.00 0.00 H+0 HETATM 78 H UNK 0 2.008 1.121 -3.000 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.281 -0.351 0.631 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.414 2.795 -0.538 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.393 3.163 -0.815 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.587 4.269 -1.542 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.100 5.508 -0.060 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.376 6.558 3.591 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.663 5.562 3.621 0.00 0.00 H+0 HETATM 86 H UNK 0 -4.474 5.067 1.929 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.934 7.327 1.536 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.688 3.564 3.030 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.244 4.330 5.064 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.072 5.052 3.617 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.477 3.037 4.611 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.338 3.256 1.227 0.00 0.00 H+0 HETATM 93 H UNK 0 0.870 5.784 1.695 0.00 0.00 H+0 HETATM 94 H UNK 0 -4.261 2.450 -2.839 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.547 1.418 -3.843 0.00 0.00 H+0 HETATM 96 H UNK 0 -5.098 0.421 -1.661 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.726 -1.363 -2.674 0.00 0.00 H+0 HETATM 98 H UNK 0 -6.558 -1.285 -6.563 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.980 0.343 -7.489 0.00 0.00 H+0 HETATM 100 H UNK 0 -4.231 0.588 -5.904 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.548 1.007 -5.254 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.601 -1.736 -6.307 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.337 -3.626 -7.480 0.00 0.00 H+0 HETATM 104 H UNK 0 -5.627 -3.704 -5.088 0.00 0.00 H+0 HETATM 105 H UNK 0 -3.663 -4.793 -4.620 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.223 -2.290 -3.807 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.211 -3.038 -1.927 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.421 -0.964 -2.065 0.00 0.00 H+0 HETATM 109 H UNK 0 -4.213 -1.335 0.059 0.00 0.00 H+0 HETATM 110 H UNK 0 0.897 2.248 -0.511 0.00 0.00 H+0 HETATM 111 H UNK 0 2.576 1.863 -0.780 0.00 0.00 H+0 HETATM 112 H UNK 0 2.098 2.070 1.617 0.00 0.00 H+0 HETATM 113 H UNK 0 0.796 0.915 1.475 0.00 0.00 H+0 HETATM 114 H UNK 0 5.024 -0.146 1.431 0.00 0.00 H+0 HETATM 115 H UNK 0 4.389 0.755 0.076 0.00 0.00 H+0 HETATM 116 H UNK 0 4.419 1.504 1.644 0.00 0.00 H+0 HETATM 117 H UNK 0 2.473 -3.307 0.272 0.00 0.00 H+0 HETATM 118 H UNK 0 2.039 -3.335 2.755 0.00 0.00 H+0 HETATM 119 H UNK 0 3.697 -3.696 2.296 0.00 0.00 H+0 HETATM 120 H UNK 0 4.487 -1.533 2.842 0.00 0.00 H+0 HETATM 121 H UNK 0 1.871 -2.057 5.858 0.00 0.00 H+0 HETATM 122 H UNK 0 2.836 -3.424 6.312 0.00 0.00 H+0 HETATM 123 H UNK 0 1.997 -3.465 4.804 0.00 0.00 H+0 HETATM 124 H UNK 0 4.539 -4.197 4.320 0.00 0.00 H+0 HETATM 125 H UNK 0 5.740 -2.933 4.101 0.00 0.00 H+0 HETATM 126 H UNK 0 4.755 -4.081 6.759 0.00 0.00 H+0 HETATM 127 H UNK 0 6.309 -4.278 6.024 0.00 0.00 H+0 HETATM 128 H UNK 0 6.918 -1.998 6.328 0.00 0.00 H+0 HETATM 129 H UNK 0 6.693 -1.948 8.641 0.00 0.00 H+0 HETATM 130 H UNK 0 4.418 -1.303 9.017 0.00 0.00 H+0 HETATM 131 H UNK 0 3.257 -0.437 8.038 0.00 0.00 H+0 HETATM 132 H UNK 0 3.377 -2.200 7.938 0.00 0.00 H+0 HETATM 133 H UNK 0 6.967 0.853 8.514 0.00 0.00 H+0 HETATM 134 H UNK 0 5.205 -0.582 4.856 0.00 0.00 H+0 HETATM 135 H UNK 0 3.684 1.113 5.978 0.00 0.00 H+0 HETATM 136 H UNK 0 2.373 -0.027 5.865 0.00 0.00 H+0 HETATM 137 H UNK 0 2.439 1.532 3.941 0.00 0.00 H+0 HETATM 138 H UNK 0 4.098 1.077 3.633 0.00 0.00 H+0 HETATM 139 H UNK 0 0.979 -1.207 4.269 0.00 0.00 H+0 HETATM 140 H UNK 0 0.581 0.242 3.414 0.00 0.00 H+0 HETATM 141 H UNK 0 0.643 -1.297 2.554 0.00 0.00 H+0 HETATM 142 H UNK 0 3.282 -0.408 -1.332 0.00 0.00 H+0 HETATM 143 H UNK 0 3.047 -2.738 -1.874 0.00 0.00 H+0 HETATM 144 H UNK 0 1.312 -2.688 -1.643 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 4 68 1 3 CONECT 3 2 72 73 74 CONECT 4 2 5 75 76 CONECT 5 6 4 77 78 CONECT 6 7 43 67 5 CONECT 7 8 6 9 CONECT 8 7 CONECT 9 7 10 CONECT 10 41 11 9 79 CONECT 11 12 10 CONECT 12 26 11 13 80 CONECT 13 14 12 81 82 CONECT 14 15 13 CONECT 15 24 16 14 83 CONECT 16 17 15 CONECT 17 20 16 18 84 CONECT 18 19 17 85 86 CONECT 19 18 87 CONECT 20 22 17 21 88 CONECT 21 20 89 CONECT 22 24 20 23 90 CONECT 23 22 91 CONECT 24 15 22 25 92 CONECT 25 24 93 CONECT 26 28 12 27 94 CONECT 27 26 95 CONECT 28 41 26 29 96 CONECT 29 28 30 CONECT 30 39 31 29 97 CONECT 31 32 30 CONECT 32 35 31 33 98 CONECT 33 32 34 99 100 CONECT 34 33 101 CONECT 35 37 32 36 102 CONECT 36 35 103 CONECT 37 38 39 35 104 CONECT 38 37 105 CONECT 39 40 30 37 106 CONECT 40 39 107 CONECT 41 10 28 42 108 CONECT 42 41 109 CONECT 43 44 6 110 111 CONECT 44 45 43 112 113 CONECT 45 65 46 47 44 CONECT 46 45 114 115 116 CONECT 47 48 45 67 CONECT 48 47 49 117 CONECT 49 50 48 118 119 CONECT 50 49 51 65 120 CONECT 51 50 52 53 62 CONECT 52 51 121 122 123 CONECT 53 54 51 124 125 CONECT 54 55 53 126 127 CONECT 55 54 56 57 128 CONECT 56 55 129 CONECT 57 58 55 62 59 CONECT 58 57 130 131 132 CONECT 59 61 60 57 CONECT 60 59 CONECT 61 59 133 CONECT 62 57 51 63 134 CONECT 63 62 64 135 136 CONECT 64 63 65 137 138 CONECT 65 45 66 64 50 CONECT 66 65 139 140 141 CONECT 67 47 6 68 142 CONECT 68 2 67 143 144 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 5 CONECT 79 10 CONECT 80 12 CONECT 81 13 CONECT 82 13 CONECT 83 15 CONECT 84 17 CONECT 85 18 CONECT 86 18 CONECT 87 19 CONECT 88 20 CONECT 89 21 CONECT 90 22 CONECT 91 23 CONECT 92 24 CONECT 93 25 CONECT 94 26 CONECT 95 27 CONECT 96 28 CONECT 97 30 CONECT 98 32 CONECT 99 33 CONECT 100 33 CONECT 101 34 CONECT 102 35 CONECT 103 36 CONECT 104 37 CONECT 105 38 CONECT 106 39 CONECT 107 40 CONECT 108 41 CONECT 109 42 CONECT 110 43 CONECT 111 43 CONECT 112 44 CONECT 113 44 CONECT 114 46 CONECT 115 46 CONECT 116 46 CONECT 117 48 CONECT 118 49 CONECT 119 49 CONECT 120 50 CONECT 121 52 CONECT 122 52 CONECT 123 52 CONECT 124 53 CONECT 125 53 CONECT 126 54 CONECT 127 54 CONECT 128 55 CONECT 129 56 CONECT 130 58 CONECT 131 58 CONECT 132 58 CONECT 133 61 CONECT 134 62 CONECT 135 63 CONECT 136 63 CONECT 137 64 CONECT 138 64 CONECT 139 66 CONECT 140 66 CONECT 141 66 CONECT 142 67 CONECT 143 68 CONECT 144 68 MASTER 0 0 0 0 0 0 0 0 144 0 302 0 END 3D PDB for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)SMILES for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] INCHI for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)InChI=1S/C48H76O20/c1-43(2)13-15-48(16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(51)47(6,41(60)61)27(44)9-12-46(26,45)5)42(62)68-40-36(59)37(67-39-35(58)33(56)30(53)24(19-50)65-39)31(54)25(66-40)20-63-38-34(57)32(55)29(52)23(18-49)64-38/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,44-,45-,46-,47+,48+/m1/s1 Structure for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+)
3D Structure for NP0039375 (gypsogenic acid-28-O-beta-D-glucopyranosyl-(1-3)-[beta-D-glucopyranosyl-(+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C48H76O20 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 973.1160 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 972.49299 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-8a-({[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,4S,4aR,6aR,6bS,8aS,12aR,14aR,14bR)-8a-({[(2R,3S,4R,5R,6S)-3,5-dihydroxy-4-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}carbonyl)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C2[C@@]3([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]3(C(=O)O[C@@]3([H])O[C@@]([H])(C([H])([H])O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H])[C@]3([H])O[H])C([H])([H])C([H])([H])[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C48H76O20/c1-43(2)13-15-48(16-14-45(4)21(22(48)17-43)7-8-26-44(3)11-10-28(51)47(6,41(60)61)27(44)9-12-46(26,45)5)42(62)68-40-36(59)37(67-39-35(58)33(56)30(53)24(19-50)65-39)31(54)25(66-40)20-63-38-34(57)32(55)29(52)23(18-49)64-38/h7,22-40,49-59H,8-20H2,1-6H3,(H,60,61)/t22-,23+,24+,25+,26-,27-,28+,29+,30+,31-,32-,33-,34+,35+,36+,37-,38+,39-,40-,44-,45-,46-,47+,48+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IEJFXRHTMBOACN-KNBGRRQZSA-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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