Showing NP-Card for Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] (NP0334987)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2024-09-10 23:22:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2024-09-10 23:22:46 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0334987 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-Glucuronide] belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-Glucuronide]. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])
Mrv2104 05262301552D
86 96 0 0 0 0 999 V2000
0.3706 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 4.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 4.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 4.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 4.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 4.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 4.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 5.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 5.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 5.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 3.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 3.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 3.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9383 3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1419 6.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 6.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 2.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 2.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 4.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 4.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 4.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 3.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 0.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 0.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -1.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -1.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -3.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -2.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -3.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -4.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 -3.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 -1.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -5.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -4.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -4.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -5.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -6.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -5.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
23 34 1 0 0 0 0
29 30 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
37 38 1 0 0 0 0
37 43 1 0 0 0 0
38 39 1 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 52 1 0 0 0 0
49 50 1 0 0 0 0
49 54 1 0 0 0 0
50 51 1 0 0 0 0
50 55 1 0 0 0 0
51 56 1 0 0 0 0
52 53 1 0 0 0 0
54 67 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 59 1 0 0 0 0
58 66 1 0 0 0 0
59 60 1 0 0 0 0
59 65 1 0 0 0 0
60 61 1 0 0 0 0
60 64 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
68 76 1 0 0 0 0
69 70 1 0 0 0 0
69 75 1 0 0 0 0
70 71 1 0 0 0 0
70 74 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
78 86 1 0 0 0 0
79 80 1 0 0 0 0
79 85 1 0 0 0 0
80 81 1 0 0 0 0
80 84 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
M END
3D MOL for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])3D SDF for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])
Mrv2104 05262301552D
86 96 0 0 0 0 999 V2000
0.3706 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 4.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 4.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 4.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 4.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 4.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 4.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 5.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 5.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6454 5.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6719 0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4971 0.9607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 3.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 3.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 2.4998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5174 3.5629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9383 3.5629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1419 6.5778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7678 6.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0634 2.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 2.9138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 3.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 2.9138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 2.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 1.6759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 4.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 4.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 4.5643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 3.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 1.6759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 0.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 0.8507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -1.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -0.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 -0.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3706 0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 0.8507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 0.4380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0598 1.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1614 0.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0845 -0.8012 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -1.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -1.6264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -2.0362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3468 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -3.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -2.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -2.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -3.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -4.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 -3.2769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0634 -1.6264 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9179 -5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -5.7526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -5.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4902 -4.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -4.1021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -4.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7750 -5.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2054 -6.5778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -5.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 26 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
23 34 1 0 0 0 0
29 30 1 0 0 0 0
34 35 1 0 0 0 0
34 39 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 40 1 0 0 0 0
37 38 1 0 0 0 0
37 43 1 0 0 0 0
38 39 1 0 0 0 0
38 44 1 0 0 0 0
39 45 1 0 0 0 0
40 41 1 0 0 0 0
40 42 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
46 51 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
48 52 1 0 0 0 0
49 50 1 0 0 0 0
49 54 1 0 0 0 0
50 51 1 0 0 0 0
50 55 1 0 0 0 0
51 56 1 0 0 0 0
52 53 1 0 0 0 0
54 67 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
57 62 1 0 0 0 0
58 59 1 0 0 0 0
58 66 1 0 0 0 0
59 60 1 0 0 0 0
59 65 1 0 0 0 0
60 61 1 0 0 0 0
60 64 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
67 68 1 0 0 0 0
67 72 1 0 0 0 0
68 69 1 0 0 0 0
68 76 1 0 0 0 0
69 70 1 0 0 0 0
69 75 1 0 0 0 0
70 71 1 0 0 0 0
70 74 1 0 0 0 0
71 72 1 0 0 0 0
71 73 1 0 0 0 0
74 77 1 0 0 0 0
77 78 1 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
78 86 1 0 0 0 0
79 80 1 0 0 0 0
79 85 1 0 0 0 0
80 81 1 0 0 0 0
80 84 1 0 0 0 0
81 82 1 0 0 0 0
81 83 1 0 0 0 0
M END
> <DATABASE_ID>
NP0334987
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1OC(OC2C(C)OC(OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC4C(O)C(O)C(OC4OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC58)C(O)CC67C)C4(C)C)C(O)=O)OC3CO)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)82-43-25(3)79-51(41(72)38(43)69)83-44-26(21-61)80-52(47(42(44)73)85-50-40(71)35(66)33(64)24(2)78-50)86-46-37(68)36(67)45(48(74)75)84-53(46)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54(4,5)17-18-59(29,22-76-60)30(62)20-58(57,60)10/h23-47,49-53,61-73H,11-22H2,1-10H3,(H,74,75)
> <INCHI_KEY>
GVPGCVCHXXHJLC-UHFFFAOYNA-N
> <FORMULA>
C60H98O26
> <MOLECULAR_WEIGHT>
1235.418
> <EXACT_MASS>
1234.634633276
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
130.58753350261864
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl}oxy)oxane-2-carboxylic acid
> <JCHEM_LOGP>
-0.015678161000000135
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.80831175247705
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.364645813142785
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6923793772997224
> <JCHEM_POLAR_SURFACE_AREA>
401.82000000000005
> <JCHEM_REFRACTIVITY>
289.59130000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl}oxy)oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])PDB for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])HEADER PROTEIN 26-MAY-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-MAY-23 0 HETATM 1 C UNK 0 0.692 5.439 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.692 3.899 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 2.024 3.128 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 3.354 3.899 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 3.354 5.439 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 2.024 6.207 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 4.687 3.128 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 6.017 3.899 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.017 5.439 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.687 6.207 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 7.344 6.207 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 7.344 7.740 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 6.017 8.505 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 4.687 7.740 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 8.671 5.439 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 9.996 6.207 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 9.996 7.740 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 8.671 8.505 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 11.318 8.505 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 11.318 10.030 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 9.996 10.790 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 8.671 10.030 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.643 3.128 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 1.254 1.793 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 2.795 1.793 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 3.354 6.980 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 6.017 6.980 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 7.344 4.666 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 8.432 6.651 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 11.085 6.651 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 9.598 12.279 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 10.767 12.125 0.000 0.00 0.00 C+0 HETATM 33 O UNK 0 11.318 5.439 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -1.978 3.899 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -1.978 5.439 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -3.313 6.207 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -4.648 5.439 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.648 3.899 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -3.313 3.128 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -3.313 7.740 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -4.648 8.520 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -1.978 8.520 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -5.983 6.207 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -5.983 3.128 0.000 0.00 0.00 O+0 HETATM 45 O UNK 0 -3.313 1.588 0.000 0.00 0.00 O+0 HETATM 46 C UNK 0 -4.648 0.818 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -5.983 1.588 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -7.313 0.818 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -7.313 -0.723 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -5.983 -1.496 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -4.648 -0.723 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -8.646 1.588 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -9.981 0.818 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -8.646 -1.496 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -5.983 -3.036 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -3.313 -1.496 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -1.978 -0.723 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.643 -1.496 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.692 -0.723 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.692 0.818 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.643 1.588 0.000 0.00 0.00 C+0 HETATM 62 O UNK 0 -1.978 0.818 0.000 0.00 0.00 O+0 HETATM 63 C UNK 0 -1.978 2.348 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 2.168 1.213 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 2.024 -1.496 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -0.643 -3.036 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 -8.646 -3.036 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 -9.981 -3.801 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -9.981 -5.344 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -8.646 -6.117 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -7.313 -5.344 0.000 0.00 0.00 C+0 HETATM 72 O UNK 0 -7.313 -3.801 0.000 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.983 -6.117 0.000 0.00 0.00 C+0 HETATM 74 O UNK 0 -8.646 -7.657 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 -11.318 -6.117 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 -11.318 -3.036 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 -7.313 -8.428 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.313 -9.968 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -5.983 -10.738 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 -4.648 -9.968 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 -4.648 -8.428 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 -5.983 -7.657 0.000 0.00 0.00 O+0 HETATM 83 C UNK 0 -3.313 -7.657 0.000 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.313 -10.738 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -5.983 -12.279 0.000 0.00 0.00 O+0 HETATM 86 O UNK 0 -8.646 -10.738 0.000 0.00 0.00 O+0 CONECT 1 2 6 CONECT 2 1 3 23 CONECT 3 2 4 24 25 CONECT 4 3 5 7 CONECT 5 4 6 10 26 CONECT 6 1 5 CONECT 7 4 8 CONECT 8 7 9 CONECT 9 8 10 11 27 CONECT 10 5 9 14 CONECT 11 9 12 15 28 CONECT 12 11 13 18 29 CONECT 13 12 14 CONECT 14 10 13 CONECT 15 11 16 CONECT 16 15 17 33 CONECT 17 16 18 19 30 CONECT 18 12 17 22 CONECT 19 17 20 CONECT 20 19 21 CONECT 21 20 22 31 32 CONECT 22 18 21 CONECT 23 2 34 CONECT 24 3 CONECT 25 3 CONECT 26 5 CONECT 27 9 CONECT 28 11 CONECT 29 12 30 CONECT 30 17 29 CONECT 31 21 CONECT 32 21 CONECT 33 16 CONECT 34 23 35 39 CONECT 35 34 36 CONECT 36 35 37 40 CONECT 37 36 38 43 CONECT 38 37 39 44 CONECT 39 34 38 45 CONECT 40 36 41 42 CONECT 41 40 CONECT 42 40 CONECT 43 37 CONECT 44 38 CONECT 45 39 46 CONECT 46 45 47 51 CONECT 47 46 48 CONECT 48 47 49 52 CONECT 49 48 50 54 CONECT 50 49 51 55 CONECT 51 46 50 56 CONECT 52 48 53 CONECT 53 52 CONECT 54 49 67 CONECT 55 50 CONECT 56 51 57 CONECT 57 56 58 62 CONECT 58 57 59 66 CONECT 59 58 60 65 CONECT 60 59 61 64 CONECT 61 60 62 63 CONECT 62 57 61 CONECT 63 61 CONECT 64 60 CONECT 65 59 CONECT 66 58 CONECT 67 54 68 72 CONECT 68 67 69 76 CONECT 69 68 70 75 CONECT 70 69 71 74 CONECT 71 70 72 73 CONECT 72 67 71 CONECT 73 71 CONECT 74 70 77 CONECT 75 69 CONECT 76 68 CONECT 77 74 78 82 CONECT 78 77 79 86 CONECT 79 78 80 85 CONECT 80 79 81 84 CONECT 81 80 82 83 CONECT 82 77 81 CONECT 83 81 CONECT 84 80 CONECT 85 79 CONECT 86 78 MASTER 0 0 0 0 0 0 0 0 86 0 192 0 END 3D PDB for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])SMILES for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])CC1OC(OC2C(C)OC(OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC4C(O)C(O)C(OC4OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC58)C(O)CC67C)C4(C)C)C(O)=O)OC3CO)C(O)C2O)C(O)C(O)C1O INCHI for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])InChI=1/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)82-43-25(3)79-51(41(72)38(43)69)83-44-26(21-61)80-52(47(42(44)73)85-50-40(71)35(66)33(64)24(2)78-50)86-46-37(68)36(67)45(48(74)75)84-53(46)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54(4,5)17-18-59(29,22-76-60)30(62)20-58(57,60)10/h23-47,49-53,61-73H,11-22H2,1-10H3,(H,74,75) Structure for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide])
3D Structure for NP0334987 (Protoprimulagenin A 3-[rhamnosyl-(1->4)-rhamnosyl-(1->4)-[rhamnosyl-(1->2)]-glucosyl-(1->?)-glucuronide]) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H98O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1235.4180 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1234.63463 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl}oxy)oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 5-{[5-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)-4-hydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3,4-dihydroxy-6-({2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl}oxy)oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1OC(OC2C(C)OC(OC3C(O)C(OC4OC(C)C(O)C(O)C4O)C(OC4C(O)C(O)C(OC4OC4CCC5(C)C(CCC6(C)C5CCC57OCC8(CCC(C)(C)CC58)C(O)CC67C)C4(C)C)C(O)=O)OC3CO)C(O)C2O)C(O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1/C60H98O26/c1-23-32(63)34(65)39(70)49(77-23)82-43-25(3)79-51(41(72)38(43)69)83-44-26(21-61)80-52(47(42(44)73)85-50-40(71)35(66)33(64)24(2)78-50)86-46-37(68)36(67)45(48(74)75)84-53(46)81-31-13-14-56(8)27(55(31,6)7)11-15-57(9)28(56)12-16-60-29-19-54(4,5)17-18-59(29,22-76-60)30(62)20-58(57,60)10/h23-47,49-53,61-73H,11-22H2,1-10H3,(H,74,75) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GVPGCVCHXXHJLC-UHFFFAOYNA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
