Showing NP-Card for Ceparoside D (NP0085487)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-29 05:59:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-29 05:59:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0085487 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ceparoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ceparoside D is found in Allium cepa . Based on a literature review very few articles have been published on (1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]Icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0085487 (Ceparoside D)
Mrv1652304292207592D
78 86 0 0 1 0 999 V2000
10.1318 3.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3118 3.2844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8231 2.6197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0031 2.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6718 3.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1605 4.1308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9805 4.0400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4692 4.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8292 4.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8519 3.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3632 2.8923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6945 2.1368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2058 1.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3858 1.5629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0545 2.3185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5432 2.9832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2119 3.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 3.1649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0833 3.2557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7519 4.0113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2406 4.6760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0606 4.5851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3919 3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 5.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 5.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 4.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 0.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5885 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 0.5970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7972 1.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 0.6878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5591 -0.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 1.4434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4659 2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6172 1.2617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4372 1.1708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9259 1.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 1.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 0.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4312 2.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 0.5558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8437 1.3618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5558 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8407 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9780 1.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 0.9719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8950 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2564 -0.0720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0059 -0.8580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5614 -1.4680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3674 -1.2919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6179 -0.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0624 0.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 -0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9794 -0.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9229 -1.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 -2.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1999 -1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 1.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 -0.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5145 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8458 1.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1544 1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6657 1.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 0 0 0
6 9 1 6 0 0 0
5 10 1 1 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 1 0 0 0
15 18 1 6 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
23 25 1 6 0 0 0
22 26 1 1 0 0 0
21 27 1 6 0 0 0
20 28 1 6 0 0 0
14 29 1 1 0 0 0
30 29 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
35 42 1 0 0 0 0
42 43 1 0 0 0 0
32 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
30 45 1 0 0 0 0
43 46 1 6 0 0 0
42 47 1 1 0 0 0
39 48 1 6 0 0 0
37 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
39 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
54 55 1 0 0 0 0
50 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 66 1 0 0 0 0
65 67 1 1 0 0 0
67 68 1 0 0 0 0
64 69 1 6 0 0 0
63 70 1 1 0 0 0
62 71 1 6 0 0 0
58 72 1 1 0 0 0
51 73 1 1 0 0 0
50 74 1 1 0 0 0
12 75 1 1 0 0 0
75 76 1 0 0 0 0
3 77 1 1 0 0 0
77 78 1 0 0 0 0
M END
3D MOL for NP0085487 (Ceparoside D)
RDKit 3D
155163 0 0 0 0 0 0 0 0999 V2000
6.5107 4.0609 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 2.8113 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0988 1.8156 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4368 1.7563 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5591 0.6065 1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4011 -0.7461 0.9317 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5710 -1.8137 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3469 -0.9873 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6725 -0.9068 0.2261 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5580 -1.1033 -0.8325 C 0 0 2 0 0 0 0 0 0 0 0 0
12.2632 -2.2664 -0.6144 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0656 -2.2752 0.5007 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5513 -3.2816 1.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4020 -3.2639 2.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2794 -0.9455 1.1524 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4223 -0.9932 1.9590 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5740 0.0501 0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7409 1.3342 0.5840 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5283 0.0340 -1.0220 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1696 -0.1317 -2.2542 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 0.8319 -0.8795 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3186 1.1480 -1.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1939 0.2854 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1134 1.2761 -0.6849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8267 0.9615 0.0032 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3213 -0.3989 -0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1099 -0.4985 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 0.4944 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3553 0.3138 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1300 0.4522 -0.7753 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4922 0.4166 -0.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1188 -0.6673 -1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9473 -0.3332 -2.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2025 -1.5447 -2.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5451 -1.3429 -4.3420 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6393 -0.5545 -4.5958 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0855 -2.4560 -2.1313 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3104 -1.8790 -1.9017 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3682 -2.6748 -2.3533 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.0256 -1.9900 -3.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9584 -1.0853 -2.9618 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0011 0.0909 -3.9176 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.9877 0.9850 -3.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8279 -0.6131 -1.5280 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.9101 0.2075 -1.2251 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8926 -1.8148 -0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.1639 -1.4644 0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3476 -3.0472 -1.2818 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4439 -3.6437 -1.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3968 -2.6988 -0.7793 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1176 -3.5491 0.0128 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0573 -1.3719 -0.1903 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5377 -1.4646 1.0974 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3793 -0.8037 1.9743 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7082 0.3902 2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8677 1.2649 3.1497 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.3639 1.9349 2.0324 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9841 0.3874 3.6815 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7452 0.9648 4.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3236 -0.8688 4.2441 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1733 -1.5739 5.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9494 -1.7258 3.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1211 -2.3568 2.6490 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7608 1.7660 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 2.0325 -1.6045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5381 1.8530 -0.2666 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1113 2.9360 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8962 2.0803 -0.4667 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4518 3.3368 0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8464 3.6251 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7666 2.4627 -0.0003 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1227 2.2333 1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0478 2.5474 -0.8125 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2915 4.6849 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8972 3.7922 1.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5579 4.6094 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2679 1.6484 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6047 2.7306 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6092 0.6227 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8580 0.6484 2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3574 -0.8037 0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9218 -2.7562 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6447 -1.9408 2.5933 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3873 -1.4934 2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1431 -1.9519 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1989 -0.2083 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9874 -1.2852 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0907 -2.6388 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5461 -4.2988 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5518 -2.9691 1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0115 -4.0534 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4111 -0.5838 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4344 -0.1935 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5819 -0.2376 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0749 1.9682 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9202 0.9681 -1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8592 0.5630 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 1.0876 -2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4721 -0.1572 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -0.5317 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9016 1.5970 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8806 1.1046 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 -0.7747 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -1.0945 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4537 -1.5174 0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 0.9419 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4555 -0.7450 0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7451 -0.3919 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4338 -1.4254 -1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1839 -2.0552 -2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6580 -0.8260 -4.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6495 -2.3419 -4.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.0439 0.6167 -3.9824 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.5333 -3.8499 0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0142 -0.7751 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2411 -0.3790 1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0511 0.1002 3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1774 0.9876 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5367 2.0281 3.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7919 2.7030 1.7509 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6572 0.0442 2.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9222 1.9157 4.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4071 -0.6567 4.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3497 -1.0507 5.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2387 -2.4778 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9340 -1.9741 3.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 1.8064 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2324 2.6173 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 3.0810 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8692 1.4204 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1064 3.8811 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1731 2.7977 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5400 3.1421 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1045 2.2015 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 3.1276 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8566 4.2333 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9236 3.9237 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2095 4.4750 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 2.0878 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9064 3.1249 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6735 1.3729 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9009 3.2683 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 30 1 0
30 64 1 0
64 65 1 0
65 66 1 0
66 67 1 1
66 68 1 0
68 69 1 0
69 70 1 0
70 71 1 0
71 72 1 1
71 73 1 0
73 2 1 0
2 1 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
12 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
17 19 1 0
19 20 1 0
3 21 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
34 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
41 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
37 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
73 22 1 0
19 10 1 0
52 32 1 0
62 54 1 0
21 22 1 0
48 39 1 0
71 24 1 0
68 25 1 0
66 28 1 0
22 98 1 6
23 99 1 0
23100 1 0
24101 1 6
25102 1 1
26103 1 0
26104 1 0
27105 1 0
29106 1 0
29107 1 0
30108 1 6
64140 1 0
64141 1 0
65142 1 0
65143 1 0
67144 1 0
67145 1 0
67146 1 0
68147 1 6
69148 1 0
69149 1 0
70150 1 0
70151 1 0
72152 1 0
72153 1 0
72154 1 0
73155 1 6
1 74 1 0
1 75 1 0
1 76 1 0
4 77 1 0
4 78 1 0
5 79 1 0
5 80 1 0
6 81 1 6
7 82 1 0
7 83 1 0
7 84 1 0
8 85 1 0
8 86 1 0
10 87 1 6
12 88 1 6
13 89 1 0
13 90 1 0
14 91 1 0
15 92 1 1
16 93 1 0
17 94 1 6
18 95 1 0
19 96 1 6
20 97 1 0
32109 1 6
34110 1 6
35111 1 0
35112 1 0
36113 1 0
37114 1 6
39115 1 6
41116 1 1
42117 1 0
42118 1 0
43119 1 0
44120 1 6
45121 1 0
46122 1 1
47123 1 0
48124 1 1
49125 1 0
50126 1 6
51127 1 0
52128 1 1
54129 1 6
55130 1 0
55131 1 0
56132 1 1
57133 1 0
58134 1 6
59135 1 0
60136 1 1
61137 1 0
62138 1 1
63139 1 0
M END
3D SDF for NP0085487 (Ceparoside D)
Mrv1652304292207592D
78 86 0 0 1 0 999 V2000
10.1318 3.1936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3118 3.2844 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8231 2.6197 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0031 2.7106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6718 3.4661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1605 4.1308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9805 4.0400 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4692 4.7047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8292 4.8864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8519 3.5570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3632 2.8923 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.6945 2.1368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2058 1.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3858 1.5629 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0545 2.3185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5432 2.9832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2119 3.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2345 2.4093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 3.1649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0833 3.2557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7519 4.0113 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2406 4.6760 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0606 4.5851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3919 3.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 5.2498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9093 5.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9320 4.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5946 2.5910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 0.8982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0772 0.9891 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5885 0.3244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7685 0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4598 -0.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1285 0.5970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7972 1.3525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3086 0.6878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5591 -0.0982 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 1.4434 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4659 2.1081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2859 2.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6172 1.2617 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4372 1.1708 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9259 1.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 1.7446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1059 1.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9485 0.5061 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4312 2.1602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 0.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0198 0.5558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8437 1.3618 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5558 1.7783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6374 2.5992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1720 1.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8407 0.4742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9780 1.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5335 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3395 0.9719 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8950 0.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7010 0.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2564 -0.0720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0059 -0.8580 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5614 -1.4680 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3674 -1.2919 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6179 -0.5059 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0624 0.1041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4239 -0.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9794 -0.9398 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9229 -1.9019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3109 -2.2541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1999 -1.0341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5900 1.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 1.0305 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 -0.2502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5145 2.0459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8458 1.2903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1544 1.8642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6657 1.1995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 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
6 7 1 0 0 0 0
2 7 1 0 0 0 0
7 8 1 1 0 0 0
6 9 1 6 0 0 0
5 10 1 1 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
11 16 1 0 0 0 0
16 17 1 1 0 0 0
15 18 1 6 0 0 0
19 18 1 1 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
19 24 1 0 0 0 0
23 25 1 6 0 0 0
22 26 1 1 0 0 0
21 27 1 6 0 0 0
20 28 1 6 0 0 0
14 29 1 1 0 0 0
30 29 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 6 0 0 0
35 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
35 42 1 0 0 0 0
42 43 1 0 0 0 0
32 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
30 45 1 0 0 0 0
43 46 1 6 0 0 0
42 47 1 1 0 0 0
39 48 1 6 0 0 0
37 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
39 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 2 0 0 0 0
54 55 1 0 0 0 0
50 55 1 0 0 0 0
54 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
59 60 1 0 0 0 0
61 60 1 1 0 0 0
61 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
65 66 1 0 0 0 0
61 66 1 0 0 0 0
65 67 1 1 0 0 0
67 68 1 0 0 0 0
64 69 1 6 0 0 0
63 70 1 1 0 0 0
62 71 1 6 0 0 0
58 72 1 1 0 0 0
51 73 1 1 0 0 0
50 74 1 1 0 0 0
12 75 1 1 0 0 0
75 76 1 0 0 0 0
3 77 1 1 0 0 0
77 78 1 0 0 0 0
M END
> <DATABASE_ID>
NP0085487
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C51H82O22/c1-20(19-66-47-42(63)40(61)37(58)31(16-52)70-47)5-8-28-21(2)34-29(68-28)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,34)4)67-49-46(69-30-15-27(55)35(56)39(60)36(30)57)44(65)45(33(18-54)72-49)73-48-43(64)41(62)38(59)32(17-53)71-48/h6,20,23-27,29-49,52-65H,5,7-19H2,1-4H3/t20-,23-,24+,25-,26-,27+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-,49+,50-,51-/m0/s1
> <INCHI_KEY>
IQNADYCHEXSSOU-UBMCCKHCSA-N
> <FORMULA>
C51H82O22
> <MOLECULAR_WEIGHT>
1047.195
> <EXACT_MASS>
1046.52977428
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
155
> <JCHEM_AVERAGE_POLARIZABILITY>
113.05055536037705
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol
> <ALOGPS_LOGP>
-0.91
> <JCHEM_LOGP>
-3.398048370999998
> <ALOGPS_LOGS>
-3.13
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.308955969092889
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.84777966025457
> <JCHEM_PKA_STRONGEST_BASIC>
-3.641729960372084
> <JCHEM_POLAR_SURFACE_AREA>
357.06
> <JCHEM_REFRACTIVITY>
251.85460000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.82e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0085487 (Ceparoside D)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 O UNK 0 18.913 5.961 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 17.382 6.131 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 16.470 4.890 0.000 0.00 0.00 C+0 HETATM 4 O UNK 0 14.939 5.060 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 14.321 6.470 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 15.233 7.711 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 16.764 7.541 0.000 0.00 0.00 C+0 HETATM 8 O UNK 0 17.676 8.782 0.000 0.00 0.00 O+0 HETATM 9 O UNK 0 14.615 9.121 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 12.790 6.640 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 11.878 5.399 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 12.496 3.989 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 11.584 2.748 0.000 0.00 0.00 O+0 HETATM 14 C UNK 0 10.054 2.917 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 9.435 4.328 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 10.347 5.569 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 9.729 6.979 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 7.904 4.497 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 7.286 5.908 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 5.755 6.077 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 5.137 7.488 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 6.049 8.729 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 7.580 8.559 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 8.198 7.149 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 8.492 9.800 0.000 0.00 0.00 O+0 HETATM 26 O UNK 0 5.431 10.139 0.000 0.00 0.00 O+0 HETATM 27 O UNK 0 3.606 7.657 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 4.843 4.837 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 9.141 1.677 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 7.611 1.846 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 6.699 0.606 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 5.168 0.775 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 4.256 -0.466 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 2.725 -0.296 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 2.107 1.114 0.000 0.00 0.00 C+0 HETATM 36 H UNK 0 1.488 2.525 0.000 0.00 0.00 H+0 HETATM 37 C UNK 0 0.576 1.284 0.000 0.00 0.00 C+0 HETATM 38 H UNK 0 1.044 -0.183 0.000 0.00 0.00 H+0 HETATM 39 C UNK 0 -0.042 2.694 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.870 3.935 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 2.400 3.765 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 3.019 2.355 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 4.549 2.185 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 5.462 3.426 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 6.992 3.257 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 3.931 3.596 0.000 0.00 0.00 C+0 HETATM 47 H UNK 0 3.637 0.945 0.000 0.00 0.00 H+0 HETATM 48 C UNK 0 -0.805 4.032 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.574 0.260 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.904 1.037 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.575 2.542 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.904 3.319 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.057 4.852 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.054 2.295 0.000 0.00 0.00 C+0 HETATM 55 O UNK 0 -3.436 0.885 0.000 0.00 0.00 O+0 HETATM 56 C UNK 0 -5.559 2.624 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -6.596 1.486 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -8.100 1.814 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 -9.137 0.676 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 -10.642 1.004 0.000 0.00 0.00 O+0 HETATM 61 C UNK 0 -11.679 -0.134 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -11.211 -1.602 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -12.248 -2.740 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -13.752 -2.412 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 -14.220 -0.944 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 -13.183 0.194 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -15.725 -0.616 0.000 0.00 0.00 C+0 HETATM 68 O UNK 0 -16.762 -1.754 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 -14.789 -3.550 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 -11.780 -4.208 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 -9.707 -1.930 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 -8.568 3.281 0.000 0.00 0.00 C+0 HETATM 73 H UNK 0 -2.985 1.924 0.000 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.232 -0.467 0.000 0.00 0.00 H+0 HETATM 75 C UNK 0 14.027 3.819 0.000 0.00 0.00 C+0 HETATM 76 O UNK 0 14.645 2.409 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 17.088 3.480 0.000 0.00 0.00 C+0 HETATM 78 O UNK 0 16.176 2.239 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 7 CONECT 3 2 4 77 CONECT 4 3 5 CONECT 5 4 6 10 CONECT 6 5 7 9 CONECT 7 6 2 8 CONECT 8 7 CONECT 9 6 CONECT 10 5 11 CONECT 11 10 12 16 CONECT 12 11 13 75 CONECT 13 12 14 CONECT 14 13 15 29 CONECT 15 14 16 18 CONECT 16 15 11 17 CONECT 17 16 CONECT 18 15 19 CONECT 19 18 20 24 CONECT 20 19 21 28 CONECT 21 20 22 27 CONECT 22 21 23 26 CONECT 23 22 24 25 CONECT 24 23 19 CONECT 25 23 CONECT 26 22 CONECT 27 21 CONECT 28 20 CONECT 29 14 30 CONECT 30 29 31 45 CONECT 31 30 32 CONECT 32 31 33 43 CONECT 33 32 34 CONECT 34 33 35 CONECT 35 34 36 37 42 CONECT 36 35 CONECT 37 35 38 39 49 CONECT 38 37 CONECT 39 37 40 48 51 CONECT 40 39 41 CONECT 41 40 42 CONECT 42 41 35 43 47 CONECT 43 42 32 44 46 CONECT 44 43 45 CONECT 45 44 30 CONECT 46 43 CONECT 47 42 CONECT 48 39 CONECT 49 37 50 CONECT 50 49 51 55 74 CONECT 51 50 39 52 73 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 56 CONECT 55 54 50 CONECT 56 54 57 CONECT 57 56 58 CONECT 58 57 59 72 CONECT 59 58 60 CONECT 60 59 61 CONECT 61 60 62 66 CONECT 62 61 63 71 CONECT 63 62 64 70 CONECT 64 63 65 69 CONECT 65 64 66 67 CONECT 66 65 61 CONECT 67 65 68 CONECT 68 67 CONECT 69 64 CONECT 70 63 CONECT 71 62 CONECT 72 58 CONECT 73 51 CONECT 74 50 CONECT 75 12 76 CONECT 76 75 CONECT 77 3 78 CONECT 78 77 MASTER 0 0 0 0 0 0 0 0 78 0 172 0 END SMILES for NP0085487 (Ceparoside D)[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O INCHI for NP0085487 (Ceparoside D)InChI=1S/C51H82O22/c1-20(19-66-47-42(63)40(61)37(58)31(16-52)70-47)5-8-28-21(2)34-29(68-28)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,34)4)67-49-46(69-30-15-27(55)35(56)39(60)36(30)57)44(65)45(33(18-54)72-49)73-48-43(64)41(62)38(59)32(17-53)71-48/h6,20,23-27,29-49,52-65H,5,7-19H2,1-4H3/t20-,23-,24+,25-,26-,27+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-,49+,50-,51-/m0/s1 3D Structure for NP0085487 (Ceparoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C51H82O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1047.1950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1046.52977 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2S,3R,4R,5R)-5-{[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-{[(1S,2S,4S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[(3S)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-16-yl]oxy}oxan-3-yl]oxy}cyclohexane-1,2,3,4-tetrol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C51H82O22/c1-20(19-66-47-42(63)40(61)37(58)31(16-52)70-47)5-8-28-21(2)34-29(68-28)14-26-24-7-6-22-13-23(9-11-50(22,3)25(24)10-12-51(26,34)4)67-49-46(69-30-15-27(55)35(56)39(60)36(30)57)44(65)45(33(18-54)72-49)73-48-43(64)41(62)38(59)32(17-53)71-48/h6,20,23-27,29-49,52-65H,5,7-19H2,1-4H3/t20-,23-,24+,25-,26-,27+,29-,30+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-,49+,50-,51-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IQNADYCHEXSSOU-UBMCCKHCSA-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 | C00055363 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163183849 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
