Showing NP-Card for Gomphandranoside H (NP0350659)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2025-01-27 06:15:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2025-07-30 23:36:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0350659 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product DOI | https://doi.org/10.57994/3638 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Gomphandranoside H | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Based on a literature review very few articles have been published on Gomphandranoside H. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0350659 (Gomphandranoside H)
Mrv2104 04262306232D
92100 0 0 1 0 999 V2000
-8.0087 4.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5962 3.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 3.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3587 4.3034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7712 5.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 4.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1212 5.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 3.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2962 3.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3587 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 2.8744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1212 2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 2.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8837 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.8744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0988 3.5419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3537 4.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 3.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4003 2.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 3.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 3.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 2.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5996 1.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 4.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 1.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 1.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6462 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6462 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0587 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -1.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8837 -1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -2.1269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1212 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 -2.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3587 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 -3.5558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5337 -4.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -3.5558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8837 -4.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 -2.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0587 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 1.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4957 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 2.1896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4957 2.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.6021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0668 3.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 2.1896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 2.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8371 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 1.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2962 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
4 3 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
3 10 1 0 0 0 0
11 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 6 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 6 0 0 0
20 19 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 0 0 0 0
22 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
19 30 1 0 0 0 0
24 31 2 0 0 0 0
17 32 2 0 0 0 0
33 16 1 0 0 0 0
33 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
37 36 1 1 0 0 0
38 37 1 0 0 0 0
38 39 1 1 0 0 0
39 40 2 0 0 0 0
38 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
48 45 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 43 1 0 0 0 0
52 53 1 6 0 0 0
41 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
37 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 6 0 0 0
60 59 1 0 0 0 0
60 61 1 6 0 0 0
62 60 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 6 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
67 66 1 0 0 0 0
67 68 1 1 0 0 0
68 69 1 0 0 0 0
70 67 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 1 0 0 0
72 74 1 0 0 0 0
74 65 1 0 0 0 0
74 75 1 6 0 0 0
63 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 2 0 0 0 0
62 83 1 6 0 0 0
62 84 1 0 0 0 0
84 78 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
59 86 1 0 0 0 0
57 87 2 0 0 0 0
36 88 1 0 0 0 0
88 89 2 0 0 0 0
90 33 1 0 0 0 0
90 13 1 0 0 0 0
90 91 1 6 0 0 0
91 92 2 0 0 0 0
M END
3D SDF for NP0350659 (Gomphandranoside H)
Mrv2104 04262306232D
92100 0 0 1 0 999 V2000
-8.0087 4.3034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5962 3.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 3.5889 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3587 4.3034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7712 5.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 4.3034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1212 5.0178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 3.5889 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2962 3.5889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3587 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 2.8744 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1212 2.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 2.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8837 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 2.8744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 2.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 2.8744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.8744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0988 3.5419 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3537 4.3265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 3.2869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4003 2.8744 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 3.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 3.2869 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1148 2.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 2.0494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6858 2.4619 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5996 1.6414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0988 2.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4003 4.5244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 1.4455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 1.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6462 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6462 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0587 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0587 -1.4124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8837 -1.4124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -2.1269 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1212 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5337 -2.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3587 -2.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7712 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 -3.5558 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5337 -4.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2962 -3.5558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8837 -4.2703 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 -2.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0587 -2.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6462 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 -2.1269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4087 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -0.6979 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1387 -0.0305 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8838 0.7541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -0.2854 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 0.1271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6378 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 1.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0668 0.9521 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 1.3646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4957 0.9521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2102 1.3646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7812 2.1896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4957 2.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0668 2.6021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0668 3.4271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 2.1896 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6378 2.6021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -0.2854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -3.5854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -0.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -1.1104 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8371 -1.9309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -2.1269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 0.0165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 0.7310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8837 1.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2962 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1212 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
3 2 1 6 0 0 0
4 3 1 0 0 0 0
4 5 1 1 0 0 0
4 6 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
8 9 1 1 0 0 0
3 10 1 0 0 0 0
11 10 1 0 0 0 0
8 11 1 0 0 0 0
11 12 1 6 0 0 0
13 12 1 6 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
19 18 1 6 0 0 0
20 19 1 0 0 0 0
20 21 1 6 0 0 0
20 22 1 0 0 0 0
22 23 1 6 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 0 0 0 0
22 28 1 0 0 0 0
28 29 1 6 0 0 0
28 30 1 0 0 0 0
19 30 1 0 0 0 0
24 31 2 0 0 0 0
17 32 2 0 0 0 0
33 16 1 0 0 0 0
33 34 1 6 0 0 0
34 35 1 0 0 0 0
35 36 2 0 0 0 0
37 36 1 1 0 0 0
38 37 1 0 0 0 0
38 39 1 1 0 0 0
39 40 2 0 0 0 0
38 41 1 0 0 0 0
41 42 1 1 0 0 0
43 42 1 1 0 0 0
43 44 1 0 0 0 0
45 44 1 0 0 0 0
45 46 1 1 0 0 0
46 47 1 0 0 0 0
48 45 1 0 0 0 0
48 49 1 6 0 0 0
48 50 1 0 0 0 0
50 51 1 1 0 0 0
50 52 1 0 0 0 0
52 43 1 0 0 0 0
52 53 1 6 0 0 0
41 54 1 0 0 0 0
54 55 1 0 0 0 0
55 56 2 0 0 0 0
37 56 1 0 0 0 0
56 57 1 0 0 0 0
57 58 1 0 0 0 0
59 58 1 6 0 0 0
60 59 1 0 0 0 0
60 61 1 6 0 0 0
62 60 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 6 0 0 0
65 64 1 1 0 0 0
65 66 1 0 0 0 0
67 66 1 0 0 0 0
67 68 1 1 0 0 0
68 69 1 0 0 0 0
70 67 1 0 0 0 0
70 71 1 6 0 0 0
70 72 1 0 0 0 0
72 73 1 1 0 0 0
72 74 1 0 0 0 0
74 65 1 0 0 0 0
74 75 1 6 0 0 0
63 76 1 0 0 0 0
76 77 1 0 0 0 0
77 78 2 0 0 0 0
78 79 1 0 0 0 0
79 80 1 0 0 0 0
80 81 1 0 0 0 0
79 82 2 0 0 0 0
62 83 1 6 0 0 0
62 84 1 0 0 0 0
84 78 1 0 0 0 0
84 85 1 6 0 0 0
84 86 1 0 0 0 0
59 86 1 0 0 0 0
57 87 2 0 0 0 0
36 88 1 0 0 0 0
88 89 2 0 0 0 0
90 33 1 0 0 0 0
90 13 1 0 0 0 0
90 91 1 6 0 0 0
91 92 2 0 0 0 0
M END
> <DATABASE_ID>
NP0350659
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H][C@]12C[C@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C=C)[C@H]3C\C=C(\C=O)[C@@H]3[C@H](C=C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O[C@H]3C[C@]4([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4([H])[C@H]3C)C(=O)OC)[C@H](C)[C@@]1([H])C(=O)OCC2
> <INCHI_IDENTIFIER>
InChI=1S/C58H78O30/c1-6-25-27(29(50(73)81-32-12-23-10-11-77-52(75)37(23)21(32)3)18-78-53(25)86-56-46(69)43(66)40(63)34(15-60)83-56)9-8-24(14-59)39-26(7-2)54(87-57-47(70)44(67)41(64)35(16-61)84-57)79-20-31(39)51(74)82-33-13-28-30(49(72)76-5)19-80-55(38(28)22(33)4)88-58-48(71)45(68)42(65)36(17-62)85-58/h6-8,14,18-23,25-28,32-48,53-58,60-71H,1-2,9-13,15-17H2,3-5H3/b24-8-/t21-,22-,23-,25-,26-,27+,28+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,53-,54-,55-,56-,57-,58-/m0/s1
> <INCHI_KEY>
MAIBHFGRXMMJMV-UDQSWTSUSA-N
> <FORMULA>
C58H78O30
> <MOLECULAR_WEIGHT>
1255.232
> <EXACT_MASS>
1254.457791112
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
166
> <JCHEM_AVERAGE_POLARIZABILITY>
122.46514562123448
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4aS,6S,7R,7aS)-7-methyl-1-oxo-octahydrocyclopenta[c]pyran-6-yl (2S,3S,4R)-4-[(2E)-3-[(2S,3S,4S)-5-({[(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl]-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate
> <JCHEM_LOGP>
-2.832733890666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.78999561806812
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.497201554069918
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483797285060358
> <JCHEM_POLAR_SURFACE_AREA>
448.10000000000014
> <JCHEM_REFRACTIVITY>
289.2723000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(4aS,6S,7R,7aS)-7-methyl-1-oxo-hexahydro-3H-cyclopenta[c]pyran-6-yl (4R,5S,6S)-4-[(2E)-3-[(2S,3S,4S)-5-({[(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl]-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for NP0350659 (Gomphandranoside H)HEADER PROTEIN 26-APR-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 26-APR-23 0 HETATM 1 O UNK 0 -14.950 8.033 0.000 0.00 0.00 O+0 HETATM 2 C UNK 0 -14.180 6.699 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -12.640 6.699 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -11.870 8.033 0.000 0.00 0.00 C+0 HETATM 5 O UNK 0 -12.640 9.367 0.000 0.00 0.00 O+0 HETATM 6 C UNK 0 -10.330 8.033 0.000 0.00 0.00 C+0 HETATM 7 O UNK 0 -9.560 9.367 0.000 0.00 0.00 O+0 HETATM 8 C UNK 0 -9.560 6.699 0.000 0.00 0.00 C+0 HETATM 9 O UNK 0 -8.020 6.699 0.000 0.00 0.00 O+0 HETATM 10 O UNK 0 -11.870 5.366 0.000 0.00 0.00 O+0 HETATM 11 C UNK 0 -10.330 5.366 0.000 0.00 0.00 C+0 HETATM 12 O UNK 0 -9.560 4.032 0.000 0.00 0.00 O+0 HETATM 13 C UNK 0 -8.020 4.032 0.000 0.00 0.00 C+0 HETATM 14 O UNK 0 -7.250 5.366 0.000 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.710 5.366 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -4.940 4.032 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.400 4.032 0.000 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.630 5.366 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.090 5.366 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.184 6.611 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.660 8.076 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 1.280 6.136 0.000 0.00 0.00 C+0 HETATM 23 H UNK 0 2.614 5.366 0.000 0.00 0.00 H+0 HETATM 24 C UNK 0 2.614 6.906 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 3.948 6.136 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 3.948 4.596 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 2.614 3.826 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 1.280 4.596 0.000 0.00 0.00 C+0 HETATM 29 H UNK 0 1.119 3.064 0.000 0.00 0.00 H+0 HETATM 30 C UNK 0 -0.184 4.120 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 2.614 8.446 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -2.630 2.698 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.710 2.698 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 -4.940 1.365 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 -3.400 1.365 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -2.630 0.031 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.400 -1.303 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.940 -1.303 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -5.710 0.031 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -7.250 0.031 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.710 -2.637 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 -7.250 -2.637 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 -8.020 -3.970 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 -9.560 -3.970 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -10.330 -5.304 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 -11.870 -5.304 0.000 0.00 0.00 C+0 HETATM 47 O UNK 0 -12.640 -3.970 0.000 0.00 0.00 O+0 HETATM 48 C UNK 0 -9.560 -6.638 0.000 0.00 0.00 C+0 HETATM 49 O UNK 0 -10.330 -7.971 0.000 0.00 0.00 O+0 HETATM 50 C UNK 0 -8.020 -6.638 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 -7.250 -7.971 0.000 0.00 0.00 O+0 HETATM 52 C UNK 0 -7.250 -5.304 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.710 -5.304 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -4.940 -3.970 0.000 0.00 0.00 O+0 HETATM 55 C UNK 0 -3.400 -3.970 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.630 -2.637 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 -1.090 -2.637 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.320 -1.303 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 1.220 -1.303 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 2.126 -0.057 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 1.650 1.408 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 3.590 -0.533 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 4.924 0.237 0.000 0.00 0.00 C+0 HETATM 64 O UNK 0 4.924 1.777 0.000 0.00 0.00 O+0 HETATM 65 C UNK 0 6.258 2.547 0.000 0.00 0.00 C+0 HETATM 66 O UNK 0 7.591 1.777 0.000 0.00 0.00 O+0 HETATM 67 C UNK 0 8.925 2.547 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 10.259 1.777 0.000 0.00 0.00 C+0 HETATM 69 O UNK 0 11.592 2.547 0.000 0.00 0.00 O+0 HETATM 70 C UNK 0 8.925 4.087 0.000 0.00 0.00 C+0 HETATM 71 O UNK 0 10.259 4.857 0.000 0.00 0.00 O+0 HETATM 72 C UNK 0 7.591 4.857 0.000 0.00 0.00 C+0 HETATM 73 O UNK 0 7.591 6.397 0.000 0.00 0.00 O+0 HETATM 74 C UNK 0 6.258 4.087 0.000 0.00 0.00 C+0 HETATM 75 O UNK 0 4.924 4.857 0.000 0.00 0.00 O+0 HETATM 76 O UNK 0 6.258 -0.533 0.000 0.00 0.00 O+0 HETATM 77 C UNK 0 6.258 -2.073 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 4.924 -2.843 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 4.924 -4.383 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 6.258 -5.153 0.000 0.00 0.00 O+0 HETATM 81 C UNK 0 6.258 -6.693 0.000 0.00 0.00 C+0 HETATM 82 O UNK 0 3.590 -5.153 0.000 0.00 0.00 O+0 HETATM 83 H UNK 0 4.924 -1.303 0.000 0.00 0.00 H+0 HETATM 84 C UNK 0 3.590 -2.073 0.000 0.00 0.00 C+0 HETATM 85 H UNK 0 3.429 -3.604 0.000 0.00 0.00 H+0 HETATM 86 C UNK 0 2.126 -2.549 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.320 -3.970 0.000 0.00 0.00 O+0 HETATM 88 C UNK 0 -1.090 0.031 0.000 0.00 0.00 C+0 HETATM 89 O UNK 0 -0.320 1.365 0.000 0.00 0.00 O+0 HETATM 90 C UNK 0 -7.250 2.698 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -8.020 1.365 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -9.560 1.365 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 CONECT 3 2 4 10 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 4 7 8 CONECT 7 6 CONECT 8 6 9 11 CONECT 9 8 CONECT 10 3 11 CONECT 11 10 8 12 CONECT 12 11 13 CONECT 13 12 14 90 CONECT 14 13 15 CONECT 15 14 16 CONECT 16 15 17 33 CONECT 17 16 18 32 CONECT 18 17 19 CONECT 19 18 20 30 CONECT 20 19 21 22 CONECT 21 20 CONECT 22 20 23 24 28 CONECT 23 22 CONECT 24 22 25 31 CONECT 25 24 26 CONECT 26 25 27 CONECT 27 26 28 CONECT 28 27 22 29 30 CONECT 29 28 CONECT 30 28 19 CONECT 31 24 CONECT 32 17 CONECT 33 16 34 90 CONECT 34 33 35 CONECT 35 34 36 CONECT 36 35 37 88 CONECT 37 36 38 56 CONECT 38 37 39 41 CONECT 39 38 40 CONECT 40 39 CONECT 41 38 42 54 CONECT 42 41 43 CONECT 43 42 44 52 CONECT 44 43 45 CONECT 45 44 46 48 CONECT 46 45 47 CONECT 47 46 CONECT 48 45 49 50 CONECT 49 48 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 43 53 CONECT 53 52 CONECT 54 41 55 CONECT 55 54 56 CONECT 56 55 37 57 CONECT 57 56 58 87 CONECT 58 57 59 CONECT 59 58 60 86 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 83 84 CONECT 63 62 64 76 CONECT 64 63 65 CONECT 65 64 66 74 CONECT 66 65 67 CONECT 67 66 68 70 CONECT 68 67 69 CONECT 69 68 CONECT 70 67 71 72 CONECT 71 70 CONECT 72 70 73 74 CONECT 73 72 CONECT 74 72 65 75 CONECT 75 74 CONECT 76 63 77 CONECT 77 76 78 CONECT 78 77 79 84 CONECT 79 78 80 82 CONECT 80 79 81 CONECT 81 80 CONECT 82 79 CONECT 83 62 CONECT 84 62 78 85 86 CONECT 85 84 CONECT 86 84 59 CONECT 87 57 CONECT 88 36 89 CONECT 89 88 CONECT 90 33 13 91 CONECT 91 90 92 CONECT 92 91 MASTER 0 0 0 0 0 0 0 0 92 0 200 0 END SMILES for NP0350659 (Gomphandranoside H)[H][C@]12C[C@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C=C)[C@H]3C\C=C(\C=O)[C@@H]3[C@H](C=C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O[C@H]3C[C@]4([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4([H])[C@H]3C)C(=O)OC)[C@H](C)[C@@]1([H])C(=O)OCC2 INCHI for NP0350659 (Gomphandranoside H)InChI=1S/C58H78O30/c1-6-25-27(29(50(73)81-32-12-23-10-11-77-52(75)37(23)21(32)3)18-78-53(25)86-56-46(69)43(66)40(63)34(15-60)83-56)9-8-24(14-59)39-26(7-2)54(87-57-47(70)44(67)41(64)35(16-61)84-57)79-20-31(39)51(74)82-33-13-28-30(49(72)76-5)19-80-55(38(28)22(33)4)88-58-48(71)45(68)42(65)36(17-62)85-58/h6-8,14,18-23,25-28,32-48,53-58,60-71H,1-2,9-13,15-17H2,3-5H3/b24-8-/t21-,22-,23-,25-,26-,27+,28+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,53-,54-,55-,56-,57-,58-/m0/s1 3D Structure for NP0350659 (Gomphandranoside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C58H78O30 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1255.2320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1254.45779 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (4aS,6S,7R,7aS)-7-methyl-1-oxo-octahydrocyclopenta[c]pyran-6-yl (2S,3S,4R)-4-[(2E)-3-[(2S,3S,4S)-5-({[(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl]-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (4aS,6S,7R,7aS)-7-methyl-1-oxo-hexahydro-3H-cyclopenta[c]pyran-6-yl (4R,5S,6S)-4-[(2E)-3-[(2S,3S,4S)-5-({[(1S,4aS,6S,7R,7aS)-4-(methoxycarbonyl)-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-6-yl]oxy}carbonyl)-3-ethenyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-4-yl]-4-oxobut-2-en-1-yl]-5-ethenyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-5,6-dihydro-4H-pyran-3-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H][C@]12C[C@H](OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C=C)[C@H]3C\C=C(\C=O)[C@@H]3[C@H](C=C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC=C3C(=O)O[C@H]3C[C@]4([H])C(=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@]4([H])[C@H]3C)C(=O)OC)[C@H](C)[C@@]1([H])C(=O)OCC2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C58H78O30/c1-6-25-27(29(50(73)81-32-12-23-10-11-77-52(75)37(23)21(32)3)18-78-53(25)86-56-46(69)43(66)40(63)34(15-60)83-56)9-8-24(14-59)39-26(7-2)54(87-57-47(70)44(67)41(64)35(16-61)84-57)79-20-31(39)51(74)82-33-13-28-30(49(72)76-5)19-80-55(38(28)22(33)4)88-58-48(71)45(68)42(65)36(17-62)85-58/h6-8,14,18-23,25-28,32-48,53-58,60-71H,1-2,9-13,15-17H2,3-5H3/b24-8-/t21-,22-,23-,25-,26-,27+,28+,32-,33-,34+,35+,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48+,53-,54-,55-,56-,57-,58-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MAIBHFGRXMMJMV-UDQSWTSUSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
