Showing NP-Card for Agavasaponin C (NP0084575)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:16:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:16:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0084575 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Agavasaponin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Agavasaponin C is found in Agave americana . Based on a literature review very few articles have been published on (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosane]-10'-one. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0084575 (Agavasaponin C)
Mrv1652304292207162D
70 78 0 0 1 0 999 V2000
4.4542 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 0.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6386 -0.1330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2253 -0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -0.3342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7738 -0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 0.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4353 1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7723 0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5863 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 0.8587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6817 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 -1.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 0.4799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5617 0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 -0.1809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9914 -0.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 -0.2768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 0.3646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9327 0.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 1.0059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2097 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5800 0.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 1.6473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4866 1.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 2.3845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7460 3.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 3.8110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8291 4.5003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6527 4.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 5.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9121 5.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 5.2855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2649 6.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 6.0707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0120 5.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 5.4293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2890 4.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9187 4.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 6.1666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0295 6.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 6.8558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1229 7.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0710 6.8079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5243 7.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 4.5962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3582 4.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 3.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 3.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 2.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0988 3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9084 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 0.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3137 1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
14 15 1 6 0 0 0
5 16 1 6 0 0 0
5 17 1 0 0 0 0
2 17 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 6 0 0 0
3 19 1 6 0 0 0
3 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 1 6 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
43 52 1 0 0 0 0
52 53 1 6 0 0 0
41 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
36 57 1 0 0 0 0
34 58 1 0 0 0 0
58 59 1 1 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
29 61 1 0 0 0 0
27 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
24 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
20 66 1 0 0 0 0
66 67 1 6 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
2 69 1 0 0 0 0
69 70 2 0 0 0 0
M END
3D MOL for NP0084575 (Agavasaponin C)
RDKit 3D
136144 0 0 0 0 0 0 0 0999 V2000
-9.2458 -1.8360 2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0997 -0.7277 1.9103 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8938 -0.9272 1.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4508 -1.2306 -0.3369 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5100 -0.5475 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3488 -0.2035 -0.4669 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4343 0.8623 -0.9920 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8264 0.3685 -2.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 1.0989 -2.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5809 1.0225 -1.5638 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1938 1.3863 -1.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 1.5684 -0.6903 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9903 1.6945 -0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 0.8254 -0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7618 1.4629 0.5407 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 0.5383 1.4709 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8376 1.0713 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9886 1.8242 2.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9262 -0.6459 0.8664 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0462 -0.3568 0.1587 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2340 -0.7812 0.7040 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1034 0.2429 0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7778 0.6079 -0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9286 1.3887 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4769 2.5927 -0.6761 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5152 -0.5022 -0.9539 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7195 -0.7063 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8044 -0.5586 -1.1325 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5620 -1.6937 -1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1726 -2.0310 0.0687 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4583 -3.0871 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2257 -3.3503 2.0373 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4465 -0.8352 0.9715 C 0 0 1 0 0 0 0 0 0 0 0 0
13.6066 -1.1345 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
12.6806 0.4068 0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6925 1.5214 1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6470 0.6502 -0.8739 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3549 0.8950 -2.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6909 -1.7274 -1.1172 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9335 -1.6257 -2.2899 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8699 -1.9830 0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7458 -2.4990 1.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 -1.3098 -0.0440 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5850 -2.2690 -0.8035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4890 -0.2232 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6621 -0.8015 -1.9947 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9698 2.7055 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2628 2.1045 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2033 1.8591 -0.4429 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6069 3.2160 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3536 1.0378 0.0529 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8899 1.4676 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9504 0.4907 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8901 -0.0520 2.8612 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0354 0.2590 0.8291 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8317 1.5079 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7069 -0.6247 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2318 -0.8039 0.9295 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.2229 0.3010 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6374 -0.2102 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.9297 -1.2878 0.2567 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.2466 -0.6835 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7974 -2.2603 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8292 -2.0626 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2707 -1.6933 3.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4647 -1.7657 3.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2365 -2.8201 2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1418 0.2199 2.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 -1.7532 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5006 -2.3191 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2832 -1.1907 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0181 0.3979 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7370 -1.0770 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9668 1.8107 -1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6563 -0.7252 -2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5746 0.5558 -3.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 2.1477 -2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1959 0.5702 -3.5970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 -0.0406 -1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7841 0.5637 -2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1090 2.3296 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4798 0.6750 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1681 0.2044 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2188 0.0585 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 0.2343 3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1362 1.7470 3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1107 2.5155 3.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1032 -1.3151 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9439 -1.1492 1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5585 1.3485 0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0869 0.8002 -1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5585 1.6993 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9031 3.0975 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7666 -0.1734 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4276 -0.4235 -2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1723 -2.4882 -0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4507 -2.7571 1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3295 -4.0432 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0882 -2.6095 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6152 -0.6637 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2972 -0.4434 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7148 0.3228 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2667 2.3268 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0561 1.5852 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0455 0.1928 -2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3192 -2.6459 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4891 -1.2093 -2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1483 -2.8302 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2349 -2.6049 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0512 -1.7106 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 -3.1739 -0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 0.1669 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9642 -1.3151 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3650 3.0049 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3002 3.5595 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 2.9366 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0578 1.2107 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 3.9345 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5975 3.2666 -1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 3.5236 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 0.0001 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0760 1.4080 2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3270 2.4926 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2354 1.8281 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6917 1.4214 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2344 2.3752 0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0207 0.8473 2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2094 1.0872 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8090 -0.5806 2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3116 0.6509 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8501 -1.8153 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3617 -0.2852 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.6410 -1.5130 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0403 0.0929 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1545 -3.2892 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3161 -2.1848 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 47 1 0
47 48 1 0
48 49 1 0
49 50 1 6
49 51 1 0
51 52 1 0
52 53 1 0
53 54 2 0
53 55 1 0
55 56 1 6
55 3 1 0
3 2 1 0
2 1 1 0
2 58 1 0
58 59 1 0
59 60 1 0
60 61 1 0
61 62 1 0
61 63 1 0
63 64 1 0
58 57 1 6
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
23 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
30 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
35 37 1 0
37 38 1 0
26 39 1 0
39 40 1 0
39 41 1 0
41 42 1 0
19 43 1 0
43 44 1 0
43 45 1 0
45 46 1 0
3 4 1 0
64 58 1 0
45 14 1 0
57 4 1 0
41 21 1 0
55 6 1 0
37 28 1 0
51 7 1 0
49 10 1 0
4 70 1 6
5 71 1 0
5 72 1 0
6 73 1 1
7 74 1 6
8 75 1 0
8 76 1 0
9 77 1 0
9 78 1 0
10 79 1 1
11 80 1 0
11 81 1 0
12 82 1 1
47114 1 0
47115 1 0
48116 1 0
48117 1 0
50118 1 0
50119 1 0
50120 1 0
51121 1 1
52122 1 0
52123 1 0
56124 1 0
56125 1 0
56126 1 0
3 69 1 1
2 68 1 1
1 65 1 0
1 66 1 0
1 67 1 0
59127 1 0
59128 1 0
60129 1 0
60130 1 0
61131 1 1
62132 1 0
62133 1 0
62134 1 0
63135 1 0
63136 1 0
14 83 1 1
16 84 1 1
17 85 1 0
17 86 1 0
18 87 1 0
19 88 1 1
21 89 1 1
23 90 1 1
24 91 1 0
24 92 1 0
25 93 1 0
26 94 1 6
28 95 1 6
30 96 1 6
31 97 1 0
31 98 1 0
32 99 1 0
33100 1 1
34101 1 0
35102 1 6
36103 1 0
37104 1 1
38105 1 0
39106 1 6
40107 1 0
41108 1 6
42109 1 0
43110 1 1
44111 1 0
45112 1 6
46113 1 0
M END
3D SDF for NP0084575 (Agavasaponin C)
Mrv1652304292207162D
70 78 0 0 1 0 999 V2000
4.4542 1.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0089 0.6043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6386 -0.1330 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2253 -0.7129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9582 -0.3342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7738 -0.4585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1441 0.2787 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4353 1.0506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2494 1.1844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7723 0.5463 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5863 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4811 -0.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6670 -0.3594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5574 0.8587 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6817 1.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0920 -1.1482 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 0.4799 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5617 0.1096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 0.5563 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 -0.1809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9914 -0.2289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4447 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6211 -0.9661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1678 -0.2768 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -0.3247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 0.3646 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9327 0.3166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3861 1.0059 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2097 0.9580 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5800 0.2207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 1.6473 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4866 1.5993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 2.3845 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7460 3.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3757 3.8110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8291 4.5003 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6527 4.4524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 5.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9121 5.9268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6352 5.2855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2649 6.0227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 6.0707 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0120 5.3814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8356 5.4293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2890 4.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9187 4.0028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2059 6.1666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0295 6.2145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7526 6.8558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1229 7.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0710 6.8079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5243 7.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1819 4.5962 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3582 4.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 3.9548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5521 3.8590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 2.4324 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0988 3.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2752 3.2176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0158 1.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 1.1018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 1.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5381 0.4604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9084 1.1977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3617 0.5084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3137 1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 1.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5556 1.2936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9259 2.0308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
7 6 1 6 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 6 0 0 0
10 12 1 0 0 0 0
12 13 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
14 15 1 6 0 0 0
5 16 1 6 0 0 0
5 17 1 0 0 0 0
2 17 1 0 0 0 0
14 17 1 0 0 0 0
17 18 1 6 0 0 0
3 19 1 6 0 0 0
3 20 1 0 0 0 0
20 21 1 1 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 6 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 1 6 0 0 0
30 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 1 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 1 0 0 0
39 41 1 0 0 0 0
41 42 1 6 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
45 48 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
43 52 1 0 0 0 0
52 53 1 6 0 0 0
41 54 1 0 0 0 0
54 55 1 1 0 0 0
55 56 1 0 0 0 0
54 57 1 0 0 0 0
36 57 1 0 0 0 0
34 58 1 0 0 0 0
58 59 1 1 0 0 0
59 60 1 0 0 0 0
58 61 1 0 0 0 0
29 61 1 0 0 0 0
27 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
24 64 1 0 0 0 0
64 65 1 1 0 0 0
64 66 1 0 0 0 0
20 66 1 0 0 0 0
66 67 1 6 0 0 0
66 68 1 0 0 0 0
68 69 1 0 0 0 0
2 69 1 0 0 0 0
69 70 2 0 0 0 0
M END
> <DATABASE_ID>
NP0084575
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-36(55)33(52)38(27(15-47)60-40)63-42-37(56)34(53)39(28(16-48)61-42)62-41-35(54)32(51)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-/m1/s1
> <INCHI_KEY>
KTFHPQODYKNDKE-FYCJIGEFSA-N
> <FORMULA>
C45H72O19
> <MOLECULAR_WEIGHT>
917.052
> <EXACT_MASS>
916.466780098
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
98.76765814966305
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one
> <ALOGPS_LOGP>
-0.26
> <JCHEM_LOGP>
-0.6469053629999976
> <ALOGPS_LOGS>
-3.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.230136777517238
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.77557056611614
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780813790727
> <JCHEM_POLAR_SURFACE_AREA>
293.21
> <JCHEM_REFRACTIVITY>
217.34900000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.33e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0084575 (Agavasaponin C)HEADER PROTEIN 29-APR-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-APR-22 0 HETATM 1 C UNK 0 8.315 2.424 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.483 1.128 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 6.792 -0.248 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 7.887 -1.331 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 9.255 -0.624 0.000 0.00 0.00 C+0 HETATM 6 O UNK 0 10.778 -0.856 0.000 0.00 0.00 O+0 HETATM 7 C UNK 0 11.469 0.520 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 12.013 1.961 0.000 0.00 0.00 O+0 HETATM 9 C UNK 0 13.532 2.211 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 14.508 1.020 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 16.028 1.269 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 13.965 -0.421 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 12.445 -0.671 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 10.374 1.603 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 10.606 3.125 0.000 0.00 0.00 C+0 HETATM 16 H UNK 0 9.505 -2.143 0.000 0.00 0.00 H+0 HETATM 17 C UNK 0 9.006 0.896 0.000 0.00 0.00 C+0 HETATM 18 H UNK 0 10.382 0.205 0.000 0.00 0.00 H+0 HETATM 19 H UNK 0 5.946 1.038 0.000 0.00 0.00 H+0 HETATM 20 C UNK 0 5.255 -0.338 0.000 0.00 0.00 C+0 HETATM 21 H UNK 0 3.717 -0.427 0.000 0.00 0.00 H+0 HETATM 22 C UNK 0 4.563 -1.714 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 3.026 -1.803 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 2.180 -0.517 0.000 0.00 0.00 C+0 HETATM 25 H UNK 0 1.334 0.770 0.000 0.00 0.00 H+0 HETATM 26 C UNK 0 0.642 -0.606 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.204 0.681 0.000 0.00 0.00 C+0 HETATM 28 O UNK 0 -1.741 0.591 0.000 0.00 0.00 O+0 HETATM 29 C UNK 0 -2.587 1.878 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 -4.125 1.788 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -4.816 0.412 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 -4.971 3.075 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.508 2.985 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.280 4.451 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.126 5.738 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.435 7.114 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.281 8.401 0.000 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.818 8.311 0.000 0.00 0.00 O+0 HETATM 39 C UNK 0 -4.590 9.777 0.000 0.00 0.00 C+0 HETATM 40 O UNK 0 -5.436 11.063 0.000 0.00 0.00 O+0 HETATM 41 C UNK 0 -3.052 9.866 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.361 11.242 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -0.824 11.332 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 0.022 10.045 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 1.560 10.135 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 2.406 8.848 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 1.715 7.472 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 2.251 11.511 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 3.788 11.600 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 1.405 12.798 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 2.096 14.174 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -0.133 12.708 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -0.979 13.995 0.000 0.00 0.00 O+0 HETATM 54 C UNK 0 -2.206 8.580 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 -0.669 8.669 0.000 0.00 0.00 C+0 HETATM 56 O UNK 0 0.177 7.382 0.000 0.00 0.00 O+0 HETATM 57 O UNK 0 -2.897 7.203 0.000 0.00 0.00 O+0 HETATM 58 C UNK 0 -2.742 4.541 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.051 5.917 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -0.514 6.006 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 -1.896 3.254 0.000 0.00 0.00 O+0 HETATM 62 C UNK 0 0.487 2.057 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 2.025 2.146 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 2.871 0.859 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 3.562 2.236 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 4.408 0.949 0.000 0.00 0.00 C+0 HETATM 67 H UNK 0 4.319 2.486 0.000 0.00 0.00 H+0 HETATM 68 C UNK 0 5.100 2.325 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 6.637 2.415 0.000 0.00 0.00 C+0 HETATM 70 O UNK 0 7.328 3.791 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 17 69 CONECT 3 2 4 19 20 CONECT 4 3 5 CONECT 5 4 6 16 17 CONECT 6 5 7 CONECT 7 6 8 13 14 CONECT 8 7 9 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 7 CONECT 14 7 15 17 CONECT 15 14 CONECT 16 5 CONECT 17 5 2 14 18 CONECT 18 17 CONECT 19 3 CONECT 20 3 21 22 66 CONECT 21 20 CONECT 22 20 23 CONECT 23 22 24 CONECT 24 23 25 26 64 CONECT 25 24 CONECT 26 24 27 CONECT 27 26 28 62 CONECT 28 27 29 CONECT 29 28 30 61 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 34 CONECT 33 32 CONECT 34 32 35 58 CONECT 35 34 36 CONECT 36 35 37 57 CONECT 37 36 38 39 CONECT 38 37 CONECT 39 37 40 41 CONECT 40 39 CONECT 41 39 42 54 CONECT 42 41 43 CONECT 43 42 44 52 CONECT 44 43 45 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 43 53 CONECT 53 52 CONECT 54 41 55 57 CONECT 55 54 56 CONECT 56 55 CONECT 57 54 36 CONECT 58 34 59 61 CONECT 59 58 60 CONECT 60 59 CONECT 61 58 29 CONECT 62 27 63 CONECT 63 62 64 CONECT 64 63 24 65 66 CONECT 65 64 CONECT 66 64 20 67 68 CONECT 67 66 CONECT 68 66 69 CONECT 69 68 2 70 CONECT 70 69 MASTER 0 0 0 0 0 0 0 0 70 0 156 0 END SMILES for NP0084575 (Agavasaponin C)[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O INCHI for NP0084575 (Agavasaponin C)InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-36(55)33(52)38(27(15-47)60-40)63-42-37(56)34(53)39(28(16-48)61-42)62-41-35(54)32(51)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-/m1/s1 3D Structure for NP0084575 (Agavasaponin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C45H72O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 917.0520 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 916.46678 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-16'-{[(2R,3R,4R,5R,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-10'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])C[C@H](CC[C@]5(C)[C@@]4([H])CC(=O)[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-36(55)33(52)38(27(15-47)60-40)63-42-37(56)34(53)39(28(16-48)61-42)62-41-35(54)32(51)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3/t18-,19+,20+,21+,22-,23+,24+,25+,26-,27-,28-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43+,44-,45-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | KTFHPQODYKNDKE-FYCJIGEFSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00054056 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 103884845 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101713742 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
