Showing NP-Card for Triploside A (NP0078793)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-04-28 23:51:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-04-28 23:51:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0078793 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Triploside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (4AR,6aS,6bR,8aS,10R,12aS,12bR,14bR)-10-{[(2S,3R,4R,5R)-3-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-4-{[(2R,3S,4S,5S,6R)-5-{[(2R,3R,4R,5S)-4-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triploside A is found in Strychnos spinosa . Based on a literature review very few articles have been published on (4aR,6aS,6bR,8aS,10R,12aS,12bR,14bR)-10-{[(2S,3R,4R,5R)-3-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-4-{[(2R,3S,4S,5S,6R)-5-{[(2R,3R,4R,5S)-4-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0078793 (Triploside A)
Mrv1652304292201512D
98109 0 0 1 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -4.5888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7770 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3020 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -6.0177 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -7.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -8.1612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 -8.8756 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -8.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -10.3046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -11.0190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 -11.7335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -10.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -12.4480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7770 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 -12.4480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6020 -13.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -13.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -11.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -11.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -11.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -8.1612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3977 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 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
1 6 1 0 0 0 0
5 7 1 6 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 1 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
15 20 1 0 0 0 0
19 21 1 1 0 0 0
18 22 1 6 0 0 0
17 23 1 1 0 0 0
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 6 0 0 0
28 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 6 0 0 0
35 39 1 1 0 0 0
40 39 1 1 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
44 45 1 0 0 0 0
40 45 1 0 0 0 0
43 46 1 6 0 0 0
42 47 1 1 0 0 0
48 47 1 1 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
48 53 1 0 0 0 0
51 54 1 6 0 0 0
55 54 1 6 0 0 0
55 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
55 60 1 0 0 0 0
58 61 1 6 0 0 0
57 62 1 1 0 0 0
56 63 1 1 0 0 0
50 64 1 1 0 0 0
49 65 1 1 0 0 0
41 66 1 1 0 0 0
34 67 1 1 0 0 0
33 68 1 6 0 0 0
27 69 1 6 0 0 0
16 70 1 6 0 0 0
12 71 1 1 0 0 0
11 72 1 1 0 0 0
4 73 1 0 0 0 0
4 74 1 0 0 0 0
3 75 1 6 0 0 0
75 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 1 0 0 0 0
2 78 1 0 0 0 0
78 79 1 1 0 0 0
79 80 1 0 0 0 0
80 81 2 0 0 0 0
81 82 1 0 0 0 0
77 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
84 85 1 0 0 0 0
85 86 1 0 0 0 0
86 81 1 1 0 0 0
86 87 1 0 0 0 0
87 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
85 90 1 0 0 0 0
88 91 1 0 0 0 0
88 92 1 0 0 0 0
85 93 1 6 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
82 96 1 6 0 0 0
77 97 1 1 0 0 0
2 98 1 6 0 0 0
M END
3D MOL for NP0078793 (Triploside A)
RDKit 3D
206217 0 0 0 0 0 0 0 0999 V2000
4.0121 5.5663 3.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0263 6.7382 3.1250 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0452 6.6388 4.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 6.1501 3.6274 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2937 5.5000 4.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 5.9619 5.0593 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9484 4.8712 5.1824 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5561 3.7590 4.5366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 2.5996 5.3048 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0984 2.1577 5.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 0.7315 5.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2935 0.3512 3.9525 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2995 1.3081 2.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 0.3950 4.0576 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3210 0.1032 2.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4599 -0.8371 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 -1.8449 2.7713 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9681 -2.5417 3.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0972 -1.0884 3.6896 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4041 -1.8915 4.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -3.2668 4.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5613 -3.7234 3.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9409 -5.1623 2.9628 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2039 -6.0932 3.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 -7.5387 3.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2604 -8.1494 4.8139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8236 -8.3692 3.6166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2236 -7.8418 2.4115 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5356 -7.0322 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0232 -5.5853 1.5663 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4758 -5.6664 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4039 -5.4047 1.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8370 -6.0313 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3273 -4.7384 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -3.9066 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 -2.8976 2.0988 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0564 -2.3239 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3861 1.5805 4.7348 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3563 2.2820 3.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3355 1.1288 5.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1689 5.4480 4.7993 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3856 6.5848 5.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 6.8313 6.7206 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8799 6.0805 7.8402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0400 6.7229 6.3944 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4148 6.0535 7.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9392 5.2699 2.4210 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4027 4.9630 2.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5793 5.9700 1.2438 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1015 5.1198 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5046 5.2799 -0.9463 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3422 5.8424 -1.8928 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1208 5.3883 -3.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6630 5.3396 -3.4897 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1659 6.6258 -3.6670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1708 4.5184 -2.5473 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8082 3.5219 -3.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 3.5874 -3.1021 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7435 3.8153 -4.3166 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7863 2.9991 -4.7133 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0873 3.2501 -4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2621 1.5798 -4.5915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9573 1.6286 -5.0459 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6296 0.7175 -6.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4030 1.4580 -7.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 0.5637 -8.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3505 0.0927 -7.9447 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9122 -0.5966 -9.0161 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3400 -0.7286 -6.6831 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6747 -0.8829 -6.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9978 -2.2017 -6.0029 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0943 -2.4980 -6.8415 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0891 -3.9094 -6.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 -4.4749 -5.5713 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3084 -5.2150 -5.0721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 -6.5078 -4.8279 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5528 -6.7750 -3.4600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9778 -8.0345 -3.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5375 -8.8199 -4.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8038 -10.1183 -3.8036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 -8.8959 -5.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1237 -9.2741 -6.5738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -7.5295 -5.5865 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9254 -7.1938 -6.9631 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6987 -3.3109 -4.6306 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7210 -2.5923 -5.2254 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4500 -2.4575 -4.5832 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6662 -1.2628 -3.8970 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 0.0581 -5.6006 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5423 1.1014 -5.2529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1968 1.2738 -3.1104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5033 0.0859 -2.8867 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 2.4253 -2.3006 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6474 2.8321 -1.3432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 4.0157 -1.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1924 3.3927 -0.4338 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 7.0118 1.7264 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9961 8.2694 1.7104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 4.7979 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 5.9181 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 5.1725 4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6859 7.6191 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 6.9816 3.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3167 6.7054 4.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0349 4.5873 6.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9121 2.9571 6.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0730 2.2246 6.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 2.8897 5.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 0.0912 6.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 0.6472 5.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 1.7622 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 0.7772 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 2.1150 3.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9717 -0.4543 4.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 1.0779 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3913 -0.1984 2.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -0.3385 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
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92200 1 0
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96204 1 0
97205 1 6
98206 1 0
M END
3D SDF for NP0078793 (Triploside A)
Mrv1652304292201512D
98109 0 0 1 0 999 V2000
5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5520 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3145 -1.0164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0770 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2520 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0770 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4895 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0145 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3645 -3.8743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7770 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.5395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.3020 -4.5888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -5.3033 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 -6.0177 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.5395 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3020 -7.4467 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.1270 -8.8756 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -8.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -7.4467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -9.5901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -10.3046 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1105 -11.0190 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3020 -11.7335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1270 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5395 -11.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 -10.3046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -12.4480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7770 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -11.7335 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 -12.4480 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6020 -13.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -13.1624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -12.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 -11.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -11.0190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9355 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1105 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -5.3033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2732 -1.1265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
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1 6 1 0 0 0 0
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8 13 1 0 0 0 0
13 14 1 1 0 0 0
15 14 1 1 0 0 0
15 16 1 0 0 0 0
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24 23 1 1 0 0 0
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28 29 1 0 0 0 0
24 29 1 0 0 0 0
29 30 1 6 0 0 0
28 31 1 1 0 0 0
32 31 1 1 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
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36 37 1 0 0 0 0
32 37 1 0 0 0 0
36 38 1 6 0 0 0
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40 39 1 1 0 0 0
40 41 1 0 0 0 0
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42 43 1 0 0 0 0
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76 77 1 0 0 0 0
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78 79 1 1 0 0 0
79 80 1 0 0 0 0
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81 82 1 0 0 0 0
77 82 1 0 0 0 0
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86 87 1 0 0 0 0
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88 89 1 0 0 0 0
89 90 1 0 0 0 0
85 90 1 0 0 0 0
88 91 1 0 0 0 0
88 92 1 0 0 0 0
85 93 1 6 0 0 0
93 94 2 0 0 0 0
93 95 1 0 0 0 0
82 96 1 6 0 0 0
77 97 1 1 0 0 0
2 98 1 6 0 0 0
M END
> <DATABASE_ID>
NP0078793
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)CO[C@H]2O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@@H](O)[C@H](O[C@H]2OC[C@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O[C@H]4OC[C@H](O)[C@@H](O[C@H]5OC[C@H](O[C@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C67H108O31/c1-26-38(72)52(97-57-47(81)51(33(71)24-87-57)96-58-45(79)42(76)49(27(2)91-58)94-56-46(80)50(32(70)23-86-56)95-55-44(78)41(75)34(25-89-55)92-54-43(77)39(73)30(68)21-85-54)48(82)59(90-26)98-53-40(74)31(69)22-88-60(53)93-37-13-14-64(7)35(63(37,5)6)12-15-66(9)36(64)11-10-28-29-20-62(3,4)16-18-67(29,61(83)84)19-17-65(28,66)8/h10,26-27,29-60,68-82H,11-25H2,1-9H3,(H,83,84)/t26-,27+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,64+,65+,66+,67+/m0/s1
> <INCHI_KEY>
YAKGWSAMHXZIMS-SMMUQLIISA-N
> <FORMULA>
C67H108O31
> <MOLECULAR_WEIGHT>
1409.57
> <EXACT_MASS>
1408.687456698
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
206
> <JCHEM_AVERAGE_POLARIZABILITY>
147.32211904373096
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aR,6aS,6bR,8aS,10R,12aS,12bR,14bR)-10-{[(2S,3R,4R,5R)-3-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-4-{[(2R,3S,4S,5S,6R)-5-{[(2R,3R,4R,5S)-4-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
> <ALOGPS_LOGP>
0.86
> <JCHEM_LOGP>
-0.5555214430000021
> <ALOGPS_LOGS>
-3.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.570752963155833
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259127822612
> <JCHEM_PKA_STRONGEST_BASIC>
-3.683369794662175
> <JCHEM_POLAR_SURFACE_AREA>
469.9700000000001
> <JCHEM_REFRACTIVITY>
327.61770000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4aR,6aS,6bR,8aS,10R,12aS,12bR,14bR)-10-{[(2S,3R,4R,5R)-3-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-4-{[(2R,3S,4S,5S,6R)-5-{[(2R,3R,4R,5S)-4-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0078793 (Triploside A)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 9.804 -0.564 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 9.034 0.770 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 9.804 2.104 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 11.344 2.104 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 12.114 0.770 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 11.344 -0.564 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 13.654 0.770 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 14.424 -0.564 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 15.964 -0.564 0.000 0.00 0.00 O+0 HETATM 10 C UNK 0 16.734 -1.897 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.964 -3.231 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 14.424 -3.231 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 13.654 -1.897 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 12.114 -1.897 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 11.344 -3.231 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.804 -3.231 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.034 -4.565 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 9.804 -5.898 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.344 -5.898 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 12.114 -4.565 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 12.114 -7.232 0.000 0.00 0.00 C+0 HETATM 22 O UNK 0 9.034 -7.232 0.000 0.00 0.00 O+0 HETATM 23 O UNK 0 7.494 -4.565 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 6.724 -5.898 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 7.494 -7.232 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 6.724 -8.566 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 5.184 -8.566 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 4.414 -7.232 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 5.184 -5.898 0.000 0.00 0.00 C+0 HETATM 30 O UNK 0 4.414 -4.565 0.000 0.00 0.00 O+0 HETATM 31 O UNK 0 2.874 -7.232 0.000 0.00 0.00 O+0 HETATM 32 C UNK 0 2.104 -8.566 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.564 -8.566 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.206 -9.899 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.564 -11.233 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 2.104 -11.233 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 2.874 -9.899 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 2.874 -12.567 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.206 -12.567 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 0.564 -13.900 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.206 -15.234 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.564 -16.568 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 2.104 -16.568 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 2.874 -15.234 0.000 0.00 0.00 C+0 HETATM 45 O UNK 0 2.104 -13.900 0.000 0.00 0.00 O+0 HETATM 46 O UNK 0 2.874 -17.902 0.000 0.00 0.00 O+0 HETATM 47 O UNK 0 -0.206 -17.902 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 0.564 -19.235 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -0.206 -20.569 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.564 -21.903 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 2.104 -21.903 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 2.874 -20.569 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 2.104 -19.235 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 2.874 -23.236 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 4.414 -23.236 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 5.184 -21.903 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 6.724 -21.903 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 7.494 -23.236 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 6.724 -24.570 0.000 0.00 0.00 C+0 HETATM 60 O UNK 0 5.184 -24.570 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 9.034 -23.236 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 7.494 -20.569 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 4.414 -20.569 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 -0.206 -23.236 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 -1.746 -20.569 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -1.746 -15.234 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -1.746 -9.899 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 -0.206 -7.232 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 4.414 -9.899 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 9.034 -1.897 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 13.654 -4.565 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 16.734 -4.565 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 12.650 2.920 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 11.397 3.643 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 9.034 3.437 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 7.494 3.437 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 6.724 2.104 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 7.494 0.770 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 6.724 -0.564 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 5.184 -0.564 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 4.414 0.770 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 5.184 2.104 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 4.414 3.437 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 2.874 3.437 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 2.104 2.104 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 2.874 0.770 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 2.104 -0.564 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 0.564 -0.564 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.206 0.770 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 0.564 2.104 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.510 -2.103 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.742 -1.380 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 1.334 3.437 0.000 0.00 0.00 C+0 HETATM 94 O UNK 0 -0.206 3.437 0.000 0.00 0.00 O+0 HETATM 95 O UNK 0 2.104 4.771 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 5.954 3.437 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 6.885 3.635 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 8.264 -0.564 0.000 0.00 0.00 C+0 CONECT 1 2 6 CONECT 2 1 3 78 98 CONECT 3 2 4 75 CONECT 4 3 5 73 74 CONECT 5 4 6 7 CONECT 6 5 1 CONECT 7 5 8 CONECT 8 7 9 13 CONECT 9 8 10 CONECT 10 9 11 CONECT 11 10 12 72 CONECT 12 11 13 71 CONECT 13 12 8 14 CONECT 14 13 15 CONECT 15 14 16 20 CONECT 16 15 17 70 CONECT 17 16 18 23 CONECT 18 17 19 22 CONECT 19 18 20 21 CONECT 20 19 15 CONECT 21 19 CONECT 22 18 CONECT 23 17 24 CONECT 24 23 25 29 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 69 CONECT 28 27 29 31 CONECT 29 28 24 30 CONECT 30 29 CONECT 31 28 32 CONECT 32 31 33 37 CONECT 33 32 34 68 CONECT 34 33 35 67 CONECT 35 34 36 39 CONECT 36 35 37 38 CONECT 37 36 32 CONECT 38 36 CONECT 39 35 40 CONECT 40 39 41 45 CONECT 41 40 42 66 CONECT 42 41 43 47 CONECT 43 42 44 46 CONECT 44 43 45 CONECT 45 44 40 CONECT 46 43 CONECT 47 42 48 CONECT 48 47 49 53 CONECT 49 48 50 65 CONECT 50 49 51 64 CONECT 51 50 52 54 CONECT 52 51 53 CONECT 53 52 48 CONECT 54 51 55 CONECT 55 54 56 60 CONECT 56 55 57 63 CONECT 57 56 58 62 CONECT 58 57 59 61 CONECT 59 58 60 CONECT 60 59 55 CONECT 61 58 CONECT 62 57 CONECT 63 56 CONECT 64 50 CONECT 65 49 CONECT 66 41 CONECT 67 34 CONECT 68 33 CONECT 69 27 CONECT 70 16 CONECT 71 12 CONECT 72 11 CONECT 73 4 CONECT 74 4 CONECT 75 3 76 CONECT 76 75 77 CONECT 77 76 78 82 97 CONECT 78 77 2 79 CONECT 79 78 80 CONECT 80 79 81 CONECT 81 80 82 86 CONECT 82 81 77 83 96 CONECT 83 82 84 CONECT 84 83 85 CONECT 85 84 86 90 93 CONECT 86 85 81 87 CONECT 87 86 88 CONECT 88 87 89 91 92 CONECT 89 88 90 CONECT 90 89 85 CONECT 91 88 CONECT 92 88 CONECT 93 85 94 95 CONECT 94 93 CONECT 95 93 CONECT 96 82 CONECT 97 77 CONECT 98 2 MASTER 0 0 0 0 0 0 0 0 98 0 218 0 END SMILES for NP0078793 (Triploside A)C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)CO[C@H]2O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@@H](O)[C@H](O[C@H]2OC[C@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O[C@H]4OC[C@H](O)[C@@H](O[C@H]5OC[C@H](O[C@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O INCHI for NP0078793 (Triploside A)InChI=1S/C67H108O31/c1-26-38(72)52(97-57-47(81)51(33(71)24-87-57)96-58-45(79)42(76)49(27(2)91-58)94-56-46(80)50(32(70)23-86-56)95-55-44(78)41(75)34(25-89-55)92-54-43(77)39(73)30(68)21-85-54)48(82)59(90-26)98-53-40(74)31(69)22-88-60(53)93-37-13-14-64(7)35(63(37,5)6)12-15-66(9)36(64)11-10-28-29-20-62(3,4)16-18-67(29,61(83)84)19-17-65(28,66)8/h10,26-27,29-60,68-82H,11-25H2,1-9H3,(H,83,84)/t26-,27+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,64+,65+,66+,67+/m0/s1 3D Structure for NP0078793 (Triploside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C67H108O31 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1409.5700 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1408.68746 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aR,6aS,6bR,8aS,10R,12aS,12bR,14bR)-10-{[(2S,3R,4R,5R)-3-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-4-{[(2R,3S,4S,5S,6R)-5-{[(2R,3R,4R,5S)-4-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aR,6aS,6bR,8aS,10R,12aS,12bR,14bR)-10-{[(2S,3R,4R,5R)-3-{[(2R,3S,4R,5S,6S)-4-{[(2R,3S,4R,5S)-4-{[(2R,3S,4S,5S,6R)-5-{[(2R,3R,4R,5S)-4-{[(2R,3R,4S,5S)-3,4-dihydroxy-5-{[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@H](O)CO[C@H]2O[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@H]5CC(C)(C)CC[C@]5(CC[C@@]43C)C(O)=O)C2(C)C)[C@@H](O)[C@H](O[C@H]2OC[C@H](O)[C@@H](O[C@H]3O[C@H](C)[C@@H](O[C@H]4OC[C@H](O)[C@@H](O[C@H]5OC[C@H](O[C@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C67H108O31/c1-26-38(72)52(97-57-47(81)51(33(71)24-87-57)96-58-45(79)42(76)49(27(2)91-58)94-56-46(80)50(32(70)23-86-56)95-55-44(78)41(75)34(25-89-55)92-54-43(77)39(73)30(68)21-85-54)48(82)59(90-26)98-53-40(74)31(69)22-88-60(53)93-37-13-14-64(7)35(63(37,5)6)12-15-66(9)36(64)11-10-28-29-20-62(3,4)16-18-67(29,61(83)84)19-17-65(28,66)8/h10,26-27,29-60,68-82H,11-25H2,1-9H3,(H,83,84)/t26-,27+,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40+,41+,42-,43-,44+,45-,46+,47-,48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60-,64+,65+,66+,67+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | YAKGWSAMHXZIMS-SMMUQLIISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 163106673 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||