Showing NP-Card for Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside] (NP0048996)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2022-03-17 21:05:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2022-03-17 21:05:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0048996 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside] belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside] is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside] has been detected, but not quantified in, onion-family vegetables. Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside] is found in Allium vineale. This could make diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside] a potential biomarker for the consumption of these foods. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])
Mrv0541 05061310102D
83 93 0 0 0 0 999 V2000
2.5224 -0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3009 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9688 -5.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2004 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4876 -2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8476 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3768 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0240 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5532 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7645 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9382 -9.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8754 -4.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0971 -8.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1245 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7924 -5.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9409 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2179 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2937 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7470 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4701 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5679 -8.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3287 -3.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2735 -8.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5778 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0212 -7.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8202 -9.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4014 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6510 -7.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9966 -9.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9862 -6.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8274 -7.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7717 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6263 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4396 -5.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6056 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1626 -6.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1523 -3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2354 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3740 -7.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3184 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0693 -4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0796 -7.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4118 -1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5707 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0998 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7618 -9.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0518 -4.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2075 1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8448 -8.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1905 -9.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1043 -6.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5432 -9.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3565 -7.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4571 -6.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8027 -8.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2632 -5.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4293 -2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5504 -7.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4948 -0.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2457 -4.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0415 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7443 -8.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9584 -2.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9032 -7.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7093 -6.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5226 -4.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6887 -1.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 9 1 0 0 0 0
21 1 1 0 0 0 0
21 9 1 0 0 0 0
21 19 1 0 0 0 0
22 2 1 0 0 0 0
23 3 1 0 0 0 0
24 4 1 0 0 0 0
25 7 2 0 0 0 0
25 15 1 0 0 0 0
26 10 1 0 0 0 0
26 15 1 0 0 0 0
27 8 1 0 0 0 0
28 11 1 0 0 0 0
28 27 1 0 0 0 0
29 16 1 0 0 0 0
29 27 1 0 0 0 0
30 16 1 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 20 1 0 0 0 0
34 22 1 0 0 0 0
34 30 1 0 0 0 0
35 23 1 0 0 0 0
36 31 1 0 0 0 0
37 33 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
42 39 1 0 0 0 0
43 38 1 0 0 0 0
44 40 1 0 0 0 0
45 41 1 0 0 0 0
47 24 1 0 0 0 0
47 41 1 0 0 0 0
48 32 1 0 0 0 0
48 46 1 0 0 0 0
49 46 1 0 0 0 0
50 42 1 0 0 0 0
51 43 1 0 0 0 0
52 45 1 0 0 0 0
53 44 1 0 0 0 0
54 49 1 0 0 0 0
55 5 1 0 0 0 0
55 12 1 0 0 0 0
55 25 1 0 0 0 0
55 28 1 0 0 0 0
56 6 1 0 0 0 0
56 13 1 0 0 0 0
56 29 1 0 0 0 0
56 34 1 0 0 0 0
57 14 1 0 0 0 0
57 22 1 0 0 0 0
58 17 1 0 0 0 0
59 18 1 0 0 0 0
60 35 1 0 0 0 0
61 36 1 0 0 0 0
62 37 1 0 0 0 0
63 38 1 0 0 0 0
64 39 1 0 0 0 0
65 40 1 0 0 0 0
66 41 1 0 0 0 0
67 42 1 0 0 0 0
68 43 1 0 0 0 0
69 44 1 0 0 0 0
70 45 1 0 0 0 0
71 46 1 0 0 0 0
72 20 1 0 0 0 0
72 50 1 0 0 0 0
73 19 1 0 0 0 0
73 57 1 0 0 0 0
74 23 1 0 0 0 0
74 51 1 0 0 0 0
75 24 1 0 0 0 0
75 52 1 0 0 0 0
76 26 1 0 0 0 0
76 54 1 0 0 0 0
77 31 1 0 0 0 0
77 50 1 0 0 0 0
78 32 1 0 0 0 0
78 54 1 0 0 0 0
79 33 1 0 0 0 0
79 53 1 0 0 0 0
80 47 1 0 0 0 0
80 53 1 0 0 0 0
81 48 1 0 0 0 0
81 52 1 0 0 0 0
82 49 1 0 0 0 0
82 51 1 0 0 0 0
83 30 1 0 0 0 0
83 57 1 0 0 0 0
M END
3D MOL for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])3D SDF for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])
Mrv0541 05061310102D
83 93 0 0 0 0 999 V2000
2.5224 -0.8848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4270 0.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3009 0.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9688 -5.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2004 -0.3672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 -0.2661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4876 -2.5309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6640 -2.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 -1.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8476 -0.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3768 -0.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0240 -0.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5532 -0.2713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4417 -1.9243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7645 -1.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8834 -2.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9382 -9.4058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8754 -4.1013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 -0.3805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0971 -8.5247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3365 -1.0186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5514 -0.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1245 0.1783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7924 -5.5278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9409 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2179 -1.2003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2937 -1.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7470 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4701 -1.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1505 -1.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5679 -8.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3287 -3.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2735 -8.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2843 -1.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5778 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0212 -7.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8202 -9.1661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4014 0.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6510 -7.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9966 -9.1181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9862 -6.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8274 -7.1941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7717 0.0824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6263 -8.3809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4396 -5.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6056 -2.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1626 -6.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1523 -3.4599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2354 -2.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3740 -7.8834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3184 -0.6069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0693 -4.8865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0796 -7.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4118 -1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5707 -1.1044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0998 -0.9606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9646 -1.2861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7618 -9.4537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0518 -4.0534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2075 1.6048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.8448 -8.0272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.1905 -9.9033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8548 1.5089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1043 -6.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5432 -9.8074 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3565 -7.0502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4571 -6.4568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5953 0.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8027 -8.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2632 -5.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4293 -2.8186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5504 -7.8354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6734 -0.5142 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4948 -0.5590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2457 -4.8385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0415 -1.2482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7443 -8.6206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9584 -2.6748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9032 -7.7395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7093 -6.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5226 -4.1972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6887 -1.3441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3349 -2.0234 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
12 10 1 0 0 0 0
13 11 1 0 0 0 0
14 9 1 0 0 0 0
21 1 1 0 0 0 0
21 9 1 0 0 0 0
21 19 1 0 0 0 0
22 2 1 0 0 0 0
23 3 1 0 0 0 0
24 4 1 0 0 0 0
25 7 2 0 0 0 0
25 15 1 0 0 0 0
26 10 1 0 0 0 0
26 15 1 0 0 0 0
27 8 1 0 0 0 0
28 11 1 0 0 0 0
28 27 1 0 0 0 0
29 16 1 0 0 0 0
29 27 1 0 0 0 0
30 16 1 0 0 0 0
31 17 1 0 0 0 0
32 18 1 0 0 0 0
33 20 1 0 0 0 0
34 22 1 0 0 0 0
34 30 1 0 0 0 0
35 23 1 0 0 0 0
36 31 1 0 0 0 0
37 33 1 0 0 0 0
38 35 1 0 0 0 0
39 36 1 0 0 0 0
40 37 1 0 0 0 0
42 39 1 0 0 0 0
43 38 1 0 0 0 0
44 40 1 0 0 0 0
45 41 1 0 0 0 0
47 24 1 0 0 0 0
47 41 1 0 0 0 0
48 32 1 0 0 0 0
48 46 1 0 0 0 0
49 46 1 0 0 0 0
50 42 1 0 0 0 0
51 43 1 0 0 0 0
52 45 1 0 0 0 0
53 44 1 0 0 0 0
54 49 1 0 0 0 0
55 5 1 0 0 0 0
55 12 1 0 0 0 0
55 25 1 0 0 0 0
55 28 1 0 0 0 0
56 6 1 0 0 0 0
56 13 1 0 0 0 0
56 29 1 0 0 0 0
56 34 1 0 0 0 0
57 14 1 0 0 0 0
57 22 1 0 0 0 0
58 17 1 0 0 0 0
59 18 1 0 0 0 0
60 35 1 0 0 0 0
61 36 1 0 0 0 0
62 37 1 0 0 0 0
63 38 1 0 0 0 0
64 39 1 0 0 0 0
65 40 1 0 0 0 0
66 41 1 0 0 0 0
67 42 1 0 0 0 0
68 43 1 0 0 0 0
69 44 1 0 0 0 0
70 45 1 0 0 0 0
71 46 1 0 0 0 0
72 20 1 0 0 0 0
72 50 1 0 0 0 0
73 19 1 0 0 0 0
73 57 1 0 0 0 0
74 23 1 0 0 0 0
74 51 1 0 0 0 0
75 24 1 0 0 0 0
75 52 1 0 0 0 0
76 26 1 0 0 0 0
76 54 1 0 0 0 0
77 31 1 0 0 0 0
77 50 1 0 0 0 0
78 32 1 0 0 0 0
78 54 1 0 0 0 0
79 33 1 0 0 0 0
79 53 1 0 0 0 0
80 47 1 0 0 0 0
80 53 1 0 0 0 0
81 48 1 0 0 0 0
81 52 1 0 0 0 0
82 49 1 0 0 0 0
82 51 1 0 0 0 0
83 30 1 0 0 0 0
83 57 1 0 0 0 0
M END
> <DATABASE_ID>
NP0048996
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1
> <INCHI_IDENTIFIER>
InChI=1S/C57H92O26/c1-21-9-14-57(73-19-21)22(2)34-30(83-57)16-29-27-8-7-25-15-26(10-12-55(25,5)28(27)11-13-56(29,34)6)76-54-49(82-51-43(68)38(63)35(60)23(3)74-51)46(71)48(32(18-59)78-54)81-52-45(70)41(66)47(24(4)75-52)80-53-44(69)40(65)37(62)33(79-53)20-72-50-42(67)39(64)36(61)31(17-58)77-50/h7,21-24,26-54,58-71H,8-20H2,1-6H3
> <INCHI_KEY>
RARXBXNBVUQZTI-UHFFFAOYSA-N
> <FORMULA>
C57H92O26
> <MOLECULAR_WEIGHT>
1193.3248
> <EXACT_MASS>
1192.587683116
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_AVERAGE_POLARIZABILITY>
125.9896561813359
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
14
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
-0.06
> <JCHEM_LOGP>
-1.8330528409999998
> <ALOGPS_LOGS>
-2.86
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.084078686120321
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.674974172792325
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304886
> <JCHEM_POLAR_SURFACE_AREA>
393.9800000000002
> <JCHEM_REFRACTIVITY>
279.24500000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.64e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])PDB for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])HEADER PROTEIN 06-MAY-13 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 06-MAY-13 0 HETATM 1 C UNK 0 4.708 -1.652 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 10.130 0.204 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 21.095 0.422 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 20.475 -10.229 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 17.174 -0.685 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 12.422 -0.497 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 17.710 -4.724 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 16.173 -4.635 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 6.772 -3.342 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 20.249 -0.864 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 15.637 -0.596 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 18.711 -0.775 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 14.099 -0.506 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 8.291 -3.592 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 20.094 -3.527 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 12.849 -4.252 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 31.618 -17.557 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 22.167 -7.656 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 7.204 -0.710 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 26.315 -15.913 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 6.228 -1.901 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 10.363 -1.318 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 22.632 0.333 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 22.012 -10.319 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 18.556 -3.438 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 20.940 -2.241 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 15.482 -3.259 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 16.328 -1.972 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 13.944 -3.169 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 11.481 -3.545 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 30.927 -16.181 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 23.014 -6.369 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 24.777 -15.823 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 11.731 -2.025 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 23.479 1.620 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 31.773 -14.895 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 23.931 -17.110 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 25.016 1.530 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 31.082 -13.518 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 22.394 -17.020 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 24.241 -11.784 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 29.544 -13.429 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 25.707 0.154 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 21.702 -15.644 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 25.087 -10.498 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 25.397 -5.172 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 22.704 -11.695 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 24.551 -6.458 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 24.706 -3.796 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 28.698 -14.716 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 24.861 -1.133 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 24.396 -9.121 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 22.549 -14.358 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 23.169 -3.706 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 17.865 -2.062 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 13.253 -1.793 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 9.267 -2.401 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 33.155 -17.647 0.000 0.00 0.00 O+0 HETATM 59 O UNK 0 20.630 -7.566 0.000 0.00 0.00 O+0 HETATM 60 O UNK 0 22.787 2.996 0.000 0.00 0.00 O+0 HETATM 61 O UNK 0 33.310 -14.984 0.000 0.00 0.00 O+0 HETATM 62 O UNK 0 24.622 -18.486 0.000 0.00 0.00 O+0 HETATM 63 O UNK 0 25.862 2.817 0.000 0.00 0.00 O+0 HETATM 64 O UNK 0 31.928 -12.232 0.000 0.00 0.00 O+0 HETATM 65 O UNK 0 21.547 -18.307 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 24.932 -13.160 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 28.853 -12.053 0.000 0.00 0.00 O+0 HETATM 68 O UNK 0 27.245 0.064 0.000 0.00 0.00 O+0 HETATM 69 O UNK 0 20.165 -15.555 0.000 0.00 0.00 O+0 HETATM 70 O UNK 0 26.625 -10.587 0.000 0.00 0.00 O+0 HETATM 71 O UNK 0 26.935 -5.261 0.000 0.00 0.00 O+0 HETATM 72 O UNK 0 27.161 -14.626 0.000 0.00 0.00 O+0 HETATM 73 O UNK 0 8.724 -0.960 0.000 0.00 0.00 O+0 HETATM 74 O UNK 0 23.324 -1.043 0.000 0.00 0.00 O+0 HETATM 75 O UNK 0 22.859 -9.032 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 22.477 -2.330 0.000 0.00 0.00 O+0 HETATM 77 O UNK 0 29.389 -16.092 0.000 0.00 0.00 O+0 HETATM 78 O UNK 0 22.322 -4.993 0.000 0.00 0.00 O+0 HETATM 79 O UNK 0 24.086 -14.447 0.000 0.00 0.00 O+0 HETATM 80 O UNK 0 21.857 -12.982 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 25.242 -7.835 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 25.552 -2.509 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 9.958 -3.777 0.000 0.00 0.00 O+0 CONECT 1 21 CONECT 2 22 CONECT 3 23 CONECT 4 24 CONECT 5 55 CONECT 6 56 CONECT 7 8 25 CONECT 8 7 27 CONECT 9 14 21 CONECT 10 12 26 CONECT 11 13 28 CONECT 12 10 55 CONECT 13 11 56 CONECT 14 9 57 CONECT 15 25 26 CONECT 16 29 30 CONECT 17 31 58 CONECT 18 32 59 CONECT 19 21 73 CONECT 20 33 72 CONECT 21 1 9 19 CONECT 22 2 34 57 CONECT 23 3 35 74 CONECT 24 4 47 75 CONECT 25 7 15 55 CONECT 26 10 15 76 CONECT 27 8 28 29 CONECT 28 11 27 55 CONECT 29 16 27 56 CONECT 30 16 34 83 CONECT 31 17 36 77 CONECT 32 18 48 78 CONECT 33 20 37 79 CONECT 34 22 30 56 CONECT 35 23 38 60 CONECT 36 31 39 61 CONECT 37 33 40 62 CONECT 38 35 43 63 CONECT 39 36 42 64 CONECT 40 37 44 65 CONECT 41 45 47 66 CONECT 42 39 50 67 CONECT 43 38 51 68 CONECT 44 40 53 69 CONECT 45 41 52 70 CONECT 46 48 49 71 CONECT 47 24 41 80 CONECT 48 32 46 81 CONECT 49 46 54 82 CONECT 50 42 72 77 CONECT 51 43 74 82 CONECT 52 45 75 81 CONECT 53 44 79 80 CONECT 54 49 76 78 CONECT 55 5 12 25 28 CONECT 56 6 13 29 34 CONECT 57 14 22 73 83 CONECT 58 17 CONECT 59 18 CONECT 60 35 CONECT 61 36 CONECT 62 37 CONECT 63 38 CONECT 64 39 CONECT 65 40 CONECT 66 41 CONECT 67 42 CONECT 68 43 CONECT 69 44 CONECT 70 45 CONECT 71 46 CONECT 72 20 50 CONECT 73 19 57 CONECT 74 23 51 CONECT 75 24 52 CONECT 76 26 54 CONECT 77 31 50 CONECT 78 32 54 CONECT 79 33 53 CONECT 80 47 53 CONECT 81 48 52 CONECT 82 49 51 CONECT 83 30 57 MASTER 0 0 0 0 0 0 0 0 83 0 186 0 END 3D PDB for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])SMILES for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 INCHI for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])InChI=1S/C57H92O26/c1-21-9-14-57(73-19-21)22(2)34-30(83-57)16-29-27-8-7-25-15-26(10-12-55(25,5)28(27)11-13-56(29,34)6)76-54-49(82-51-43(68)38(63)35(60)23(3)74-51)46(71)48(32(18-59)78-54)81-52-45(70)41(66)47(24(4)75-52)80-53-44(69)40(65)37(62)33(79-53)20-72-50-42(67)39(64)36(61)31(17-58)77-50/h7,21-24,26-54,58-71H,8-20H2,1-6H3 Structure for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside])
3D Structure for NP0048996 (Diosgenin 3-[glucosyl-(1->6)-glucosyl-(1->4)-rhamnosyl-(1->4)[rhamnosyl-(1->2)]-glucoside]) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C57H92O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1193.3248 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1192.58768 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 2-[(4,5-dihydroxy-6-{[4-hydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl]oxy}-2-methyloxan-3-yl)oxy]-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 121372-76-7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(O)C3O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC11CCC(C)CO1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C57H92O26/c1-21-9-14-57(73-19-21)22(2)34-30(83-57)16-29-27-8-7-25-15-26(10-12-55(25,5)28(27)11-13-56(29,34)6)76-54-49(82-51-43(68)38(63)35(60)23(3)74-51)46(71)48(32(18-59)78-54)81-52-45(70)41(66)47(24(4)75-52)80-53-44(69)40(65)37(62)33(79-53)20-72-50-42(67)39(64)36(61)31(17-58)77-50/h7,21-24,26-54,58-71H,8-20H2,1-6H3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RARXBXNBVUQZTI-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Steroidal glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Steroidal saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0038023 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | FDB017232 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | 14393907 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
