Showing NP-Card for (22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+ (NP0040300)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:29:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:14:08 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040300 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | [(16R,22R,25R)-22,26-Epiminofurosta-5-ene-3beta-yl]2-O,4-O-bis(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. (22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+ is found in Solanum aculeastrum Dunal , Solanum dulcamara L. , Solanum juzepczukii and Solanum surattense. (22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+ was first documented in 2011 (Lu, Y., et al.). Based on a literature review very few articles have been published on [(16R,22R,25R)-22,26-Epiminofurosta-5-ene-3beta-yl]2-O,4-O-bis(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)
Mrv1652306212100293D
134142 0 0 0 0 999 V2000
3.8064 3.4731 -8.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 2.3142 -8.6189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5285 1.1600 -8.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -0.0152 -8.0438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7165 0.1617 -7.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -0.1951 -5.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8677 0.9763 -5.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2203 1.0678 -5.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9749 0.8315 -3.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4102 2.1088 -3.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 2.0130 -1.9804 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0806 3.0177 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 3.0967 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8578 1.9177 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 3.3206 -0.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5791 4.6432 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8550 2.3298 -1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0896 1.0241 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 2.2473 -2.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1442 1.1829 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 0.4526 -2.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8367 0.1895 -1.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 0.0717 -0.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2965 -1.4061 -0.5494 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1859 2.0685 -9.9957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4000 3.1922 -10.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)
RDKit 3D
134142 0 0 0 0 0 0 0 0999 V2000
3.8064 3.4731 -8.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 2.3142 -8.6189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5285 1.1600 -8.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -0.0152 -8.0438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7165 0.1617 -7.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -0.1951 -5.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8677 0.9763 -5.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2203 1.0678 -5.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9749 0.8315 -3.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4102 2.1088 -3.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 2.0130 -1.9804 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0806 3.0177 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 3.0967 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8578 1.9177 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 3.3206 -0.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5791 4.6432 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8550 2.3298 -1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0896 1.0241 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 2.2473 -2.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1442 1.1829 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 0.4526 -2.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8367 0.1895 -1.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 0.0717 -0.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2965 -1.4061 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2824 -1.6334 2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8423 1.6128 2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 1.5323 3.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1670 -0.5311 6.5496 N 0 0 0 0 0 0 0 0 0 0 0 0
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-2.1917 -0.8994 2.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8681 0.7531 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1081 -0.7172 -3.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.1995 -1.8502 -5.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.0525 -0.3747 -9.3923 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0231 -0.7650 -10.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 0.8283 -9.9437 C 0 0 2 0 0 0 0 0 0 0 0 0
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2.1859 2.0685 -9.9957 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.2535 3.6243 -7.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3261 4.4063 -8.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.3877 -0.8382 -7.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.3849 1.9283 -5.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 1.3179 -6.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.7124 3.9912 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 1.8585 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5113 2.0333 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 0.9555 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1550 3.2559 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1922 5.2705 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7997 2.6409 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1782 0.4472 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 3.1802 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 1.2525 -4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 1.2886 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 0.5755 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1684 -1.9369 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 -1.8846 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -1.1832 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -2.6552 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -2.7059 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -1.5462 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -1.2449 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 2.6146 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 1.9533 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 2.1752 4.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -0.1478 4.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 0.2179 3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 1.8631 5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1314 1.3848 5.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -0.0928 7.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 -0.7281 9.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4284 -1.7522 8.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0120 0.1217 10.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3363 1.2860 9.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7548 -0.5330 8.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2234 1.4321 10.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5509 2.5178 8.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0220 1.5912 8.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5320 1.5245 6.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9564 0.5356 6.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0057 -0.3287 5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2990 -2.1729 7.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3980 -2.7952 5.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 -3.8135 5.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3802 -3.4596 6.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9605 -0.7992 4.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -2.9064 6.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 -1.2777 6.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -2.1766 5.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 -2.0386 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 -3.3716 3.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9459 -2.8819 3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 -2.8890 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.5166 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 1.8187 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 0.3676 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1037 0.2649 -5.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 -2.0826 -4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -2.6875 -5.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -1.0806 -6.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -1.2180 -9.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -1.5295 -10.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 1.0363 -9.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 0.0394 -11.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 1.9284 -10.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 2.8757 -11.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0
13 14 1 0
50 31 1 0
50 49 1 0
46 48 1 0
48 49 1 0
26 50 1 0
24 25 1 0
23 51 1 0
51 28 1 0
26 25 1 0
26 28 1 0
28 29 2 0
29 30 1 0
46 32 1 0
15 16 1 0
17 18 1 0
32 33 1 0
33 34 1 0
45 46 1 0
31 30 1 0
31 32 1 0
19 17 1 0
17 15 1 0
46 47 1 1
21 9 1 0
26 27 1 1
24 23 1 0
23 22 1 0
45 34 1 0
9 7 1 0
7 6 1 0
6 53 1 0
53 52 1 0
34 35 1 0
36 43 1 0
45 43 1 0
52 21 1 0
43 44 1 0
6 5 1 0
50122 1 6
31 94 1 1
7 8 1 0
39 40 1 0
9 10 1 0
34 98 1 1
15 13 1 0
45114 1 6
53 54 1 0
32 95 1 6
13 12 1 0
54 55 1 0
12 11 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 41 1 0
41 42 1 0
11 19 1 0
56 58 1 0
58 60 1 0
60 2 1 0
2 3 1 0
3 4 1 0
4 56 1 0
4 5 1 0
2 1 1 0
60 61 1 0
58 59 1 0
36 42 1 0
19 20 1 0
36 35 1 1
21 22 1 0
56 57 1 0
20 81 1 0
19 80 1 6
13 72 1 1
14 73 1 0
14 74 1 0
14 75 1 0
11 71 1 1
15 76 1 1
16 77 1 0
17 78 1 6
18 79 1 0
37 99 1 0
37100 1 0
38101 1 0
38102 1 0
39103 1 6
41107 1 0
41108 1 0
42109 1 0
21 82 1 1
6 67 1 6
7 68 1 1
8 69 1 0
9 70 1 6
53125 1 1
54126 1 0
54127 1 0
55128 1 0
51123 1 0
51124 1 0
24 84 1 0
24 85 1 0
23 83 1 6
25 86 1 0
25 87 1 0
29 91 1 0
48118 1 0
48119 1 0
49120 1 0
49121 1 0
33 96 1 0
33 97 1 0
30 92 1 0
30 93 1 0
47115 1 0
47116 1 0
47117 1 0
27 88 1 0
27 89 1 0
27 90 1 0
43110 1 1
44111 1 0
44112 1 0
44113 1 0
40104 1 0
40105 1 0
40106 1 0
57130 1 0
56129 1 1
2 65 1 1
1 62 1 0
1 63 1 0
1 64 1 0
4 66 1 1
60133 1 6
61134 1 0
58131 1 1
59132 1 0
M END
3D SDF for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)
Mrv1652306212100293D
134142 0 0 0 0 999 V2000
3.8064 3.4731 -8.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 2.3142 -8.6189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5285 1.1600 -8.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -0.0152 -8.0438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7165 0.1617 -7.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -0.1951 -5.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8677 0.9763 -5.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2203 1.0678 -5.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9749 0.8315 -3.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4102 2.1088 -3.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 2.0130 -1.9804 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0806 3.0177 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 3.0967 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8578 1.9177 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 3.3206 -0.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5791 4.6432 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8550 2.3298 -1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0896 1.0241 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 2.2473 -2.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1442 1.1829 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 0.4526 -2.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8367 0.1895 -1.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 0.0717 -0.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2965 -1.4061 -0.5494 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9131 -1.5808 0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7763 -0.8864 1.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2824 -1.6334 2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 0.5549 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 1.6128 2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 1.5323 3.1523 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2410 0.1066 3.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6120 0.0142 4.3230 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0128 1.0069 5.4431 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8630 0.1487 6.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1087 0.5897 6.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8588 -0.6295 7.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9934 -0.7750 8.7213 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8598 0.3241 9.3318 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2061 0.4010 8.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0473 1.5537 9.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9859 0.5520 7.0992 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1670 -0.5311 6.5496 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.9930 -1.8216 6.6138 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7555 -3.0364 6.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 -1.0745 5.5467 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9111 -1.4160 4.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8643 -1.9665 5.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 -2.3441 3.6543 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7095 -2.3226 2.8241 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1917 -0.8994 2.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8681 0.7531 0.5933 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1081 -0.7172 -3.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -0.5391 -4.9218 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1995 -1.8502 -5.4188 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1769 -1.8209 -6.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0525 -0.3747 -9.3923 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0231 -0.7650 -10.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 0.8283 -9.9437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8197 0.5519 -11.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 2.0685 -9.9957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4000 3.1922 -10.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 3.6243 -7.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6318 3.2578 -9.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 4.4063 -8.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0362 2.5770 -7.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 -0.8382 -7.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 -1.0774 -5.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 1.9283 -5.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 1.3179 -6.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 0.0544 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 1.0281 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7124 3.9912 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 1.8585 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5113 2.0333 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 0.9555 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1550 3.2559 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1922 5.2705 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7997 2.6409 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1782 0.4472 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 3.1802 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 1.2525 -4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 1.2886 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 0.5755 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1684 -1.9369 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 -1.8846 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -1.1832 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -2.6552 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -2.7059 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -1.5462 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -1.2449 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 2.6146 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 1.9533 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 2.1752 4.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -0.1478 4.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 0.2179 3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 1.8631 5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1314 1.3848 5.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -0.0928 7.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 -0.7281 9.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4284 -1.7522 8.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0120 0.1217 10.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3363 1.2860 9.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7548 -0.5330 8.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2234 1.4321 10.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5509 2.5178 8.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0220 1.5912 8.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5320 1.5245 6.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9564 0.5356 6.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0057 -0.3287 5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2990 -2.1729 7.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3980 -2.7952 5.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 -3.8135 5.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3802 -3.4596 6.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9605 -0.7992 4.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -2.9064 6.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 -1.2777 6.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -2.1766 5.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 -2.0386 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 -3.3716 3.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9459 -2.8819 3.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8916 -2.8890 1.9032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9157 -0.5166 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 1.8187 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 0.3676 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1037 0.2649 -5.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 -2.0826 -4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -2.6875 -5.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -1.0806 -6.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -1.2180 -9.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -1.5295 -10.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 1.0363 -9.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 0.0394 -11.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 1.9284 -10.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 2.8757 -11.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0 0 0 0
13 14 1 0 0 0 0
50 31 1 0 0 0 0
50 49 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
26 50 1 0 0 0 0
24 25 1 0 0 0 0
23 51 1 0 0 0 0
51 28 1 0 0 0 0
26 25 1 0 0 0 0
26 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
46 32 1 0 0 0 0
15 16 1 0 0 0 0
17 18 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
45 46 1 0 0 0 0
31 30 1 0 0 0 0
31 32 1 0 0 0 0
19 17 1 0 0 0 0
17 15 1 0 0 0 0
46 47 1 1 0 0 0
21 9 1 0 0 0 0
26 27 1 1 0 0 0
24 23 1 0 0 0 0
23 22 1 0 0 0 0
45 34 1 0 0 0 0
9 7 1 0 0 0 0
7 6 1 0 0 0 0
6 53 1 0 0 0 0
53 52 1 0 0 0 0
34 35 1 0 0 0 0
36 43 1 0 0 0 0
45 43 1 0 0 0 0
52 21 1 0 0 0 0
43 44 1 0 0 0 0
6 5 1 0 0 0 0
50122 1 6 0 0 0
31 94 1 1 0 0 0
7 8 1 0 0 0 0
39 40 1 0 0 0 0
9 10 1 0 0 0 0
34 98 1 1 0 0 0
15 13 1 0 0 0 0
45114 1 6 0 0 0
53 54 1 0 0 0 0
32 95 1 6 0 0 0
13 12 1 0 0 0 0
54 55 1 0 0 0 0
12 11 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 41 1 0 0 0 0
41 42 1 0 0 0 0
11 19 1 0 0 0 0
56 58 1 0 0 0 0
58 60 1 0 0 0 0
60 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 56 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
60 61 1 0 0 0 0
58 59 1 0 0 0 0
36 42 1 0 0 0 0
19 20 1 0 0 0 0
36 35 1 1 0 0 0
21 22 1 0 0 0 0
56 57 1 0 0 0 0
20 81 1 0 0 0 0
19 80 1 6 0 0 0
13 72 1 1 0 0 0
14 73 1 0 0 0 0
14 74 1 0 0 0 0
14 75 1 0 0 0 0
11 71 1 1 0 0 0
15 76 1 1 0 0 0
16 77 1 0 0 0 0
17 78 1 6 0 0 0
18 79 1 0 0 0 0
37 99 1 0 0 0 0
37100 1 0 0 0 0
38101 1 0 0 0 0
38102 1 0 0 0 0
39103 1 6 0 0 0
41107 1 0 0 0 0
41108 1 0 0 0 0
42109 1 0 0 0 0
21 82 1 1 0 0 0
6 67 1 6 0 0 0
7 68 1 1 0 0 0
8 69 1 0 0 0 0
9 70 1 6 0 0 0
53125 1 1 0 0 0
54126 1 0 0 0 0
54127 1 0 0 0 0
55128 1 0 0 0 0
51123 1 0 0 0 0
51124 1 0 0 0 0
24 84 1 0 0 0 0
24 85 1 0 0 0 0
23 83 1 6 0 0 0
25 86 1 0 0 0 0
25 87 1 0 0 0 0
29 91 1 0 0 0 0
48118 1 0 0 0 0
48119 1 0 0 0 0
49120 1 0 0 0 0
49121 1 0 0 0 0
33 96 1 0 0 0 0
33 97 1 0 0 0 0
30 92 1 0 0 0 0
30 93 1 0 0 0 0
47115 1 0 0 0 0
47116 1 0 0 0 0
47117 1 0 0 0 0
27 88 1 0 0 0 0
27 89 1 0 0 0 0
27 90 1 0 0 0 0
43110 1 1 0 0 0
44111 1 0 0 0 0
44112 1 0 0 0 0
44113 1 0 0 0 0
40104 1 0 0 0 0
40105 1 0 0 0 0
40106 1 0 0 0 0
57130 1 0 0 0 0
56129 1 1 0 0 0
2 65 1 1 0 0 0
1 62 1 0 0 0 0
1 63 1 0 0 0 0
1 64 1 0 0 0 0
4 66 1 1 0 0 0
60133 1 6 0 0 0
61134 1 0 0 0 0
58131 1 1 0 0 0
59132 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040300
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@@]6([H])O[C@@]7(N([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
> <INCHI_KEY>
MBWUSSKCCUMJHO-LLEQCTEASA-N
> <FORMULA>
C45H73NO15
> <MOLECULAR_WEIGHT>
868.071
> <EXACT_MASS>
867.498020655
> <JCHEM_ACCEPTOR_COUNT>
16
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
97.25811996080958
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <ALOGPS_LOGP>
1.52
> <JCHEM_LOGP>
1.3911905436666674
> <ALOGPS_LOGS>
-3.64
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
12.373951471612845
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.88593874237386
> <JCHEM_PKA_STRONGEST_BASIC>
9.53968073522942
> <JCHEM_POLAR_SURFACE_AREA>
238.47999999999996
> <JCHEM_REFRACTIVITY>
216.09930000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.98e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)
RDKit 3D
134142 0 0 0 0 0 0 0 0999 V2000
3.8064 3.4731 -8.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8149 2.3142 -8.6189 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5285 1.1600 -8.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -0.0152 -8.0438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7165 0.1617 -7.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -0.1951 -5.7114 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8677 0.9763 -5.0465 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2203 1.0678 -5.5511 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9749 0.8315 -3.5253 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4102 2.1088 -3.0218 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3898 2.0130 -1.9804 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0806 3.0177 -1.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0137 3.0967 0.0723 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8578 1.9177 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4578 3.3206 -0.4275 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5791 4.6432 -0.9793 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8550 2.3298 -1.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0896 1.0241 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7803 2.2473 -2.6110 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1442 1.1829 -3.5135 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 0.4526 -2.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8367 0.1895 -1.5168 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6303 0.0717 -0.7580 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2965 -1.4061 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9131 -1.5808 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7763 -0.8864 1.7563 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2824 -1.6334 2.6026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2884 0.5549 1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 1.6128 2.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 1.5323 3.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2410 0.1066 3.6538 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6120 0.0142 4.3230 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0128 1.0069 5.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 0.1487 6.3735 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1087 0.5897 6.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8588 -0.6295 7.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9934 -0.7750 8.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8598 0.3241 9.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2061 0.4010 8.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.0473 1.5537 9.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9859 0.5520 7.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1670 -0.5311 6.5496 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9930 -1.8216 6.6138 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7555 -3.0364 6.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2348 -1.0745 5.5467 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9111 -1.4160 4.8713 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8643 -1.9665 5.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0086 -2.3441 3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7095 -2.3226 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1917 -0.8994 2.4617 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8681 0.7531 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1081 -0.7172 -3.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8407 -0.5391 -4.9218 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1995 -1.8502 -5.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1769 -1.8209 -6.7890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0525 -0.3747 -9.3923 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0231 -0.7650 -10.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2887 0.8283 -9.9437 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8197 0.5519 -11.2762 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1859 2.0685 -9.9957 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4000 3.1922 -10.4065 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2535 3.6243 -7.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6318 3.2578 -9.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 4.4063 -8.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0362 2.5770 -7.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 -0.8382 -7.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7750 -1.0774 -5.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 1.9283 -5.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1507 1.3179 -6.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 0.0544 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3319 1.0281 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7124 3.9912 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 1.8585 1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5113 2.0333 1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 0.9555 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1550 3.2559 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1922 5.2705 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7997 2.6409 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1782 0.4472 -1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7707 3.1802 -3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5244 1.2525 -4.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9162 1.2886 -3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2033 0.5755 -1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1684 -1.9369 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0859 -1.8846 -1.5123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7926 -1.1832 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0914 -2.6552 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0718 -2.7059 2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -1.5462 2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -1.2449 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4659 2.6146 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8617 1.9533 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7325 2.1752 4.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 -0.1478 4.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3426 0.2179 3.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5683 1.8631 5.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1314 1.3848 5.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 -0.0928 7.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 -0.7281 9.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4284 -1.7522 8.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0120 0.1217 10.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3363 1.2860 9.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7548 -0.5330 8.7916 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2234 1.4321 10.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5509 2.5178 8.9979 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0220 1.5912 8.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5320 1.5245 6.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9564 0.5356 6.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0057 -0.3287 5.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2990 -2.1729 7.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3980 -2.7952 5.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0570 -3.8135 5.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3802 -3.4596 6.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9605 -0.7992 4.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2148 -2.9064 6.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6414 -1.2777 6.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9015 -2.1766 5.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8413 -2.0386 3.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 -3.3716 3.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.9157 -0.5166 1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0664 1.8187 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7894 0.3676 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1037 0.2649 -5.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6900 -2.0826 -4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8918 -2.6875 -5.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7979 -1.0806 -6.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -1.2180 -9.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5124 -1.5295 -10.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 1.0363 -9.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5415 0.0394 -11.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9662 1.9284 -10.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8764 2.8757 -11.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
11 10 1 0
13 14 1 0
50 31 1 0
50 49 1 0
46 48 1 0
48 49 1 0
26 50 1 0
24 25 1 0
23 51 1 0
51 28 1 0
26 25 1 0
26 28 1 0
28 29 2 0
29 30 1 0
46 32 1 0
15 16 1 0
17 18 1 0
32 33 1 0
33 34 1 0
45 46 1 0
31 30 1 0
31 32 1 0
19 17 1 0
17 15 1 0
46 47 1 1
21 9 1 0
26 27 1 1
24 23 1 0
23 22 1 0
45 34 1 0
9 7 1 0
7 6 1 0
6 53 1 0
53 52 1 0
34 35 1 0
36 43 1 0
45 43 1 0
52 21 1 0
43 44 1 0
6 5 1 0
50122 1 6
31 94 1 1
7 8 1 0
39 40 1 0
9 10 1 0
34 98 1 1
15 13 1 0
45114 1 6
53 54 1 0
32 95 1 6
13 12 1 0
54 55 1 0
12 11 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 41 1 0
41 42 1 0
11 19 1 0
56 58 1 0
58 60 1 0
60 2 1 0
2 3 1 0
3 4 1 0
4 56 1 0
4 5 1 0
2 1 1 0
60 61 1 0
58 59 1 0
36 42 1 0
19 20 1 0
36 35 1 1
21 22 1 0
56 57 1 0
20 81 1 0
19 80 1 6
13 72 1 1
14 73 1 0
14 74 1 0
14 75 1 0
11 71 1 1
15 76 1 1
16 77 1 0
17 78 1 6
18 79 1 0
37 99 1 0
37100 1 0
38101 1 0
38102 1 0
39103 1 6
41107 1 0
41108 1 0
42109 1 0
21 82 1 1
6 67 1 6
7 68 1 1
8 69 1 0
9 70 1 6
53125 1 1
54126 1 0
54127 1 0
55128 1 0
51123 1 0
51124 1 0
24 84 1 0
24 85 1 0
23 83 1 6
25 86 1 0
25 87 1 0
29 91 1 0
48118 1 0
48119 1 0
49120 1 0
49121 1 0
33 96 1 0
33 97 1 0
30 92 1 0
30 93 1 0
47115 1 0
47116 1 0
47117 1 0
27 88 1 0
27 89 1 0
27 90 1 0
43110 1 1
44111 1 0
44112 1 0
44113 1 0
40104 1 0
40105 1 0
40106 1 0
57130 1 0
56129 1 1
2 65 1 1
1 62 1 0
1 63 1 0
1 64 1 0
4 66 1 1
60133 1 6
61134 1 0
58131 1 1
59132 1 0
M END
PDB for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 3.806 3.473 -8.658 0.00 0.00 C+0 HETATM 2 C UNK 0 2.815 2.314 -8.619 0.00 0.00 C+0 HETATM 3 O UNK 0 3.529 1.160 -8.144 0.00 0.00 O+0 HETATM 4 C UNK 0 2.716 -0.015 -8.044 0.00 0.00 C+0 HETATM 5 O UNK 0 1.716 0.162 -7.046 0.00 0.00 O+0 HETATM 6 C UNK 0 2.122 -0.195 -5.711 0.00 0.00 C+0 HETATM 7 C UNK 0 2.868 0.976 -5.046 0.00 0.00 C+0 HETATM 8 O UNK 0 4.220 1.068 -5.551 0.00 0.00 O+0 HETATM 9 C UNK 0 2.975 0.832 -3.525 0.00 0.00 C+0 HETATM 10 O UNK 0 3.410 2.109 -3.022 0.00 0.00 O+0 HETATM 11 C UNK 0 4.390 2.013 -1.980 0.00 0.00 C+0 HETATM 12 O UNK 0 4.081 3.018 -1.012 0.00 0.00 O+0 HETATM 13 C UNK 0 5.014 3.097 0.072 0.00 0.00 C+0 HETATM 14 C UNK 0 4.858 1.918 1.030 0.00 0.00 C+0 HETATM 15 C UNK 0 6.458 3.321 -0.428 0.00 0.00 C+0 HETATM 16 O UNK 0 6.579 4.643 -0.979 0.00 0.00 O+0 HETATM 17 C UNK 0 6.855 2.330 -1.524 0.00 0.00 C+0 HETATM 18 O UNK 0 7.090 1.024 -0.978 0.00 0.00 O+0 HETATM 19 C UNK 0 5.780 2.247 -2.611 0.00 0.00 C+0 HETATM 20 O UNK 0 6.144 1.183 -3.514 0.00 0.00 O+0 HETATM 21 C UNK 0 1.621 0.453 -2.907 0.00 0.00 C+0 HETATM 22 O UNK 0 1.837 0.190 -1.517 0.00 0.00 O+0 HETATM 23 C UNK 0 0.630 0.072 -0.758 0.00 0.00 C+0 HETATM 24 C UNK 0 0.297 -1.406 -0.549 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.913 -1.581 0.370 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.776 -0.886 1.756 0.00 0.00 C+0 HETATM 27 C UNK 0 0.282 -1.633 2.603 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.288 0.555 1.550 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.842 1.613 2.169 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.968 1.532 3.152 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.241 0.107 3.654 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.612 0.014 4.323 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.013 1.007 5.443 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.863 0.149 6.373 0.00 0.00 C+0 HETATM 35 O UNK 0 -6.109 0.590 6.883 0.00 0.00 O+0 HETATM 36 C UNK 0 -6.859 -0.630 7.196 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.993 -0.775 8.721 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.860 0.324 9.332 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.206 0.401 8.609 0.00 0.00 C+0 HETATM 40 C UNK 0 -10.047 1.554 9.153 0.00 0.00 C+0 HETATM 41 C UNK 0 -8.986 0.552 7.099 0.00 0.00 C+0 HETATM 42 N UNK 0 -8.167 -0.531 6.550 0.00 0.00 N+0 HETATM 43 C UNK 0 -5.993 -1.822 6.614 0.00 0.00 C+0 HETATM 44 C UNK 0 -6.755 -3.036 6.109 0.00 0.00 C+0 HETATM 45 C UNK 0 -5.235 -1.075 5.547 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.911 -1.416 4.871 0.00 0.00 C+0 HETATM 47 C UNK 0 -2.864 -1.966 5.866 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.009 -2.344 3.654 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.709 -2.323 2.824 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.192 -0.899 2.462 0.00 0.00 C+0 HETATM 51 C UNK 0 0.868 0.753 0.593 0.00 0.00 C+0 HETATM 52 O UNK 0 1.108 -0.717 -3.532 0.00 0.00 O+0 HETATM 53 C UNK 0 0.841 -0.539 -4.922 0.00 0.00 C+0 HETATM 54 C UNK 0 0.200 -1.850 -5.419 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.177 -1.821 -6.789 0.00 0.00 O+0 HETATM 56 C UNK 0 2.053 -0.375 -9.392 0.00 0.00 C+0 HETATM 57 O UNK 0 3.023 -0.765 -10.385 0.00 0.00 O+0 HETATM 58 C UNK 0 1.289 0.828 -9.944 0.00 0.00 C+0 HETATM 59 O UNK 0 0.820 0.552 -11.276 0.00 0.00 O+0 HETATM 60 C UNK 0 2.186 2.068 -9.996 0.00 0.00 C+0 HETATM 61 O UNK 0 1.400 3.192 -10.406 0.00 0.00 O+0 HETATM 62 H UNK 0 4.253 3.624 -7.669 0.00 0.00 H+0 HETATM 63 H UNK 0 4.632 3.258 -9.345 0.00 0.00 H+0 HETATM 64 H UNK 0 3.326 4.406 -8.966 0.00 0.00 H+0 HETATM 65 H UNK 0 2.036 2.577 -7.891 0.00 0.00 H+0 HETATM 66 H UNK 0 3.388 -0.838 -7.774 0.00 0.00 H+0 HETATM 67 H UNK 0 2.775 -1.077 -5.736 0.00 0.00 H+0 HETATM 68 H UNK 0 2.385 1.928 -5.301 0.00 0.00 H+0 HETATM 69 H UNK 0 4.151 1.318 -6.498 0.00 0.00 H+0 HETATM 70 H UNK 0 3.719 0.054 -3.302 0.00 0.00 H+0 HETATM 71 H UNK 0 4.332 1.028 -1.505 0.00 0.00 H+0 HETATM 72 H UNK 0 4.712 3.991 0.632 0.00 0.00 H+0 HETATM 73 H UNK 0 3.823 1.859 1.383 0.00 0.00 H+0 HETATM 74 H UNK 0 5.511 2.033 1.900 0.00 0.00 H+0 HETATM 75 H UNK 0 5.079 0.956 0.563 0.00 0.00 H+0 HETATM 76 H UNK 0 7.155 3.256 0.416 0.00 0.00 H+0 HETATM 77 H UNK 0 6.192 5.271 -0.344 0.00 0.00 H+0 HETATM 78 H UNK 0 7.800 2.641 -1.986 0.00 0.00 H+0 HETATM 79 H UNK 0 7.178 0.447 -1.767 0.00 0.00 H+0 HETATM 80 H UNK 0 5.771 3.180 -3.188 0.00 0.00 H+0 HETATM 81 H UNK 0 5.524 1.252 -4.276 0.00 0.00 H+0 HETATM 82 H UNK 0 0.916 1.289 -3.007 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.203 0.576 -1.266 0.00 0.00 H+0 HETATM 84 H UNK 0 1.168 -1.937 -0.148 0.00 0.00 H+0 HETATM 85 H UNK 0 0.086 -1.885 -1.512 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.793 -1.183 -0.155 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.091 -2.655 0.498 0.00 0.00 H+0 HETATM 88 H UNK 0 0.072 -2.706 2.661 0.00 0.00 H+0 HETATM 89 H UNK 0 1.290 -1.546 2.181 0.00 0.00 H+0 HETATM 90 H UNK 0 0.334 -1.245 3.625 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.466 2.615 1.970 0.00 0.00 H+0 HETATM 92 H UNK 0 -2.862 1.953 2.676 0.00 0.00 H+0 HETATM 93 H UNK 0 -1.732 2.175 4.009 0.00 0.00 H+0 HETATM 94 H UNK 0 -1.465 -0.148 4.385 0.00 0.00 H+0 HETATM 95 H UNK 0 -4.343 0.218 3.520 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.568 1.863 5.048 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.131 1.385 5.972 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.252 -0.093 7.254 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.005 -0.728 9.194 0.00 0.00 H+0 HETATM 100 H UNK 0 -7.428 -1.752 8.967 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.012 0.122 10.399 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.336 1.286 9.262 0.00 0.00 H+0 HETATM 103 H UNK 0 -9.755 -0.533 8.792 0.00 0.00 H+0 HETATM 104 H UNK 0 -10.223 1.432 10.227 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.551 2.518 8.998 0.00 0.00 H+0 HETATM 106 H UNK 0 -11.022 1.591 8.655 0.00 0.00 H+0 HETATM 107 H UNK 0 -8.532 1.525 6.870 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.956 0.536 6.590 0.00 0.00 H+0 HETATM 109 H UNK 0 -8.006 -0.329 5.565 0.00 0.00 H+0 HETATM 110 H UNK 0 -5.299 -2.173 7.390 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.398 -2.795 5.257 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.057 -3.813 5.782 0.00 0.00 H+0 HETATM 113 H UNK 0 -7.380 -3.460 6.902 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.960 -0.799 4.763 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.215 -2.906 6.306 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.641 -1.278 6.684 0.00 0.00 H+0 HETATM 117 H UNK 0 -1.902 -2.177 5.393 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.841 -2.039 3.008 0.00 0.00 H+0 HETATM 119 H UNK 0 -4.226 -3.372 3.970 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.946 -2.882 3.371 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.892 -2.889 1.903 0.00 0.00 H+0 HETATM 122 H UNK 0 -2.916 -0.517 1.723 0.00 0.00 H+0 HETATM 123 H UNK 0 1.066 1.819 0.418 0.00 0.00 H+0 HETATM 124 H UNK 0 1.789 0.368 1.048 0.00 0.00 H+0 HETATM 125 H UNK 0 0.104 0.265 -5.053 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.690 -2.083 -4.822 0.00 0.00 H+0 HETATM 127 H UNK 0 0.892 -2.688 -5.275 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.798 -1.081 -6.907 0.00 0.00 H+0 HETATM 129 H UNK 0 1.363 -1.218 -9.275 0.00 0.00 H+0 HETATM 130 H UNK 0 3.512 -1.530 -10.030 0.00 0.00 H+0 HETATM 131 H UNK 0 0.400 1.036 -9.336 0.00 0.00 H+0 HETATM 132 H UNK 0 1.542 0.039 -11.697 0.00 0.00 H+0 HETATM 133 H UNK 0 2.966 1.928 -10.754 0.00 0.00 H+0 HETATM 134 H UNK 0 0.876 2.876 -11.170 0.00 0.00 H+0 CONECT 1 2 62 63 64 CONECT 2 60 3 1 65 CONECT 3 2 4 CONECT 4 3 56 5 66 CONECT 5 6 4 CONECT 6 7 53 5 67 CONECT 7 9 6 8 68 CONECT 8 7 69 CONECT 9 21 7 10 70 CONECT 10 11 9 CONECT 11 10 12 19 71 CONECT 12 13 11 CONECT 13 14 15 12 72 CONECT 14 13 73 74 75 CONECT 15 16 17 13 76 CONECT 16 15 77 CONECT 17 18 19 15 78 CONECT 18 17 79 CONECT 19 17 11 20 80 CONECT 20 19 81 CONECT 21 9 52 22 82 CONECT 22 23 21 CONECT 23 51 24 22 83 CONECT 24 25 23 84 85 CONECT 25 24 26 86 87 CONECT 26 50 25 28 27 CONECT 27 26 88 89 90 CONECT 28 51 26 29 CONECT 29 28 30 91 CONECT 30 29 31 92 93 CONECT 31 50 30 32 94 CONECT 32 46 33 31 95 CONECT 33 32 34 96 97 CONECT 34 33 45 35 98 CONECT 35 34 36 CONECT 36 43 37 42 35 CONECT 37 36 38 99 100 CONECT 38 37 39 101 102 CONECT 39 40 38 41 103 CONECT 40 39 104 105 106 CONECT 41 39 42 107 108 CONECT 42 41 36 109 CONECT 43 36 45 44 110 CONECT 44 43 111 112 113 CONECT 45 46 34 43 114 CONECT 46 48 32 45 47 CONECT 47 46 115 116 117 CONECT 48 46 49 118 119 CONECT 49 50 48 120 121 CONECT 50 31 49 26 122 CONECT 51 23 28 123 124 CONECT 52 53 21 CONECT 53 6 52 54 125 CONECT 54 53 55 126 127 CONECT 55 54 128 CONECT 56 58 4 57 129 CONECT 57 56 130 CONECT 58 56 60 59 131 CONECT 59 58 132 CONECT 60 58 2 61 133 CONECT 61 60 134 CONECT 62 1 CONECT 63 1 CONECT 64 1 CONECT 65 2 CONECT 66 4 CONECT 67 6 CONECT 68 7 CONECT 69 8 CONECT 70 9 CONECT 71 11 CONECT 72 13 CONECT 73 14 CONECT 74 14 CONECT 75 14 CONECT 76 15 CONECT 77 16 CONECT 78 17 CONECT 79 18 CONECT 80 19 CONECT 81 20 CONECT 82 21 CONECT 83 23 CONECT 84 24 CONECT 85 24 CONECT 86 25 CONECT 87 25 CONECT 88 27 CONECT 89 27 CONECT 90 27 CONECT 91 29 CONECT 92 30 CONECT 93 30 CONECT 94 31 CONECT 95 32 CONECT 96 33 CONECT 97 33 CONECT 98 34 CONECT 99 37 CONECT 100 37 CONECT 101 38 CONECT 102 38 CONECT 103 39 CONECT 104 40 CONECT 105 40 CONECT 106 40 CONECT 107 41 CONECT 108 41 CONECT 109 42 CONECT 110 43 CONECT 111 44 CONECT 112 44 CONECT 113 44 CONECT 114 45 CONECT 115 47 CONECT 116 47 CONECT 117 47 CONECT 118 48 CONECT 119 48 CONECT 120 49 CONECT 121 49 CONECT 122 50 CONECT 123 51 CONECT 124 51 CONECT 125 53 CONECT 126 54 CONECT 127 54 CONECT 128 55 CONECT 129 56 CONECT 130 57 CONECT 131 58 CONECT 132 59 CONECT 133 60 CONECT 134 61 MASTER 0 0 0 0 0 0 0 0 134 0 284 0 END 3D PDB for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)SMILES for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@@]6([H])O[C@@]7(N([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 Structure for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+)
3D Structure for NP0040300 ((22R,25R)-16beta-H-22alpha-N-spirosol-3beta-ol-5-ene 3-O-alpha-L-rhamnopy+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C45H73NO15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 868.0710 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 867.49802 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4R,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane-6,2'-piperidin]-18-eneoxy]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])C([H])([H])C3=C([H])C([H])([H])[C@@]4([H])[C@]5([H])C([H])([H])[C@@]6([H])O[C@@]7(N([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[C@]1([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28-,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MBWUSSKCCUMJHO-LLEQCTEASA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 53231635 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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