Showing NP-Card for Cucurbitarin C (NP0014409)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 23:35:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:17:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014409 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Cucurbitarin C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Cucurbitarin C is found in Unknown sp. KC871044.1. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-({3,5-dimethoxy-4-phenyl-[1,1'-biphenyl]-2-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0014409 (Cucurbitarin C)
Mrv1652306242119553D
62 65 0 0 0 0 999 V2000
-5.2957 0.7846 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -0.2617 -1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 -0.0418 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 1.2241 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 1.4681 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 2.8423 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 3.3088 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 4.6513 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 5.5342 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 5.0695 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 3.7429 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 0.3853 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 0.4525 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 0.4805 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5138 -0.7660 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -0.6512 -0.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3422 -2.0438 -0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6906 -1.9740 -1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -0.0883 0.7185 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9022 0.3172 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.0415 1.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1705 0.5826 2.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 1.5820 0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3025 2.3304 -0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 -0.9017 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -2.0236 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 -2.6552 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 -1.1315 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 -2.4759 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -3.0434 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -4.3157 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -5.0120 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 -4.4345 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 -3.1638 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 1.5368 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 1.2063 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 0.3403 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2544 2.0805 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 2.6508 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3232 5.0401 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 6.5950 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 5.7615 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 3.3873 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 0.6403 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -0.0464 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -2.7590 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 -2.3645 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 -1.1032 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -0.9176 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 -0.4232 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 1.8605 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 -0.4078 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 2.2850 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 3.2986 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -3.7462 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 -2.5734 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -2.2015 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -2.4729 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -4.7374 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -6.0185 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 -4.9937 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 -2.7316 1.3463 H 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
5 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
28 3 1 0 0 0 0
34 29 1 0 0 0 0
11 6 1 0 0 0 0
23 14 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
4 38 1 0 0 0 0
7 39 1 0 0 0 0
8 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
14 44 1 6 0 0 0
16 45 1 6 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 1 0 0 0
20 50 1 0 0 0 0
21 51 1 1 0 0 0
22 52 1 0 0 0 0
23 53 1 1 0 0 0
24 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
M END
3D MOL for NP0014409 (Cucurbitarin C)
RDKit 3D
62 65 0 0 0 0 0 0 0 0999 V2000
-5.2957 0.7846 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -0.2617 -1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 -0.0418 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 1.2241 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 1.4681 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 2.8423 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 3.3088 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 4.6513 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 5.5342 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 5.0695 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 3.7429 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 0.3853 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 0.4525 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 0.4805 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5138 -0.7660 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -0.6512 -0.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3422 -2.0438 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6906 -1.9740 -1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -0.0883 0.7185 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9022 0.3172 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.0415 1.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1705 0.5826 2.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 1.5820 0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3025 2.3304 -0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 -0.9017 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -2.0236 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 -2.6552 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 -1.1315 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 -2.4759 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -3.0434 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -4.3157 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -5.0120 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 -4.4345 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 -3.1638 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 1.5368 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 1.2063 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 0.3403 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2544 2.0805 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 2.6508 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3232 5.0401 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 6.5950 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 5.7615 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 3.3873 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 0.6403 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -0.0464 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -2.7590 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 -2.3645 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 -1.1032 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -0.9176 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 -0.4232 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 1.8605 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 -0.4078 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 2.2850 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 3.2986 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -3.7462 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 -2.5734 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -2.2015 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -2.4729 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -4.7374 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -6.0185 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 -4.9937 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 -2.7316 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
5 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
12 25 1 0
25 26 1 0
26 27 1 0
25 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
28 3 1 0
34 29 1 0
11 6 1 0
23 14 1 0
1 35 1 0
1 36 1 0
1 37 1 0
4 38 1 0
7 39 1 0
8 40 1 0
9 41 1 0
10 42 1 0
11 43 1 0
14 44 1 6
16 45 1 6
17 46 1 0
17 47 1 0
18 48 1 0
19 49 1 1
20 50 1 0
21 51 1 1
22 52 1 0
23 53 1 1
24 54 1 0
27 55 1 0
27 56 1 0
27 57 1 0
30 58 1 0
31 59 1 0
32 60 1 0
33 61 1 0
34 62 1 0
M END
3D SDF for NP0014409 (Cucurbitarin C)
Mrv1652306242119553D
62 65 0 0 0 0 999 V2000
-5.2957 0.7846 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -0.2617 -1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 -0.0418 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 1.2241 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 1.4681 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 2.8423 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 3.3088 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 4.6513 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 5.5342 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 5.0695 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 3.7429 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 0.3853 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 0.4525 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 0.4805 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5138 -0.7660 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -0.6512 -0.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3422 -2.0438 -0.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6906 -1.9740 -1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -0.0883 0.7185 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9022 0.3172 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.0415 1.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1705 0.5826 2.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 1.5820 0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3025 2.3304 -0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 -0.9017 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -2.0236 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 -2.6552 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 -1.1315 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 -2.4759 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -3.0434 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -4.3157 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -5.0120 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 -4.4345 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 -3.1638 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 1.5368 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 1.2063 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 0.3403 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2544 2.0805 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 2.6508 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3232 5.0401 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 6.5950 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 5.7615 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 3.3873 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 0.6403 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -0.0464 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -2.7590 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 -2.3645 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 -1.1032 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -0.9176 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 -0.4232 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 1.8605 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 -0.4078 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 2.2850 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 3.2986 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -3.7462 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 -2.5734 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -2.2015 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -2.4729 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -4.7374 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -6.0185 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 -4.9937 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 -2.7316 1.3463 H 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 2 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
5 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
12 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
25 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
28 3 1 0 0 0 0
34 29 1 0 0 0 0
11 6 1 0 0 0 0
23 14 1 0 0 0 0
1 35 1 0 0 0 0
1 36 1 0 0 0 0
1 37 1 0 0 0 0
4 38 1 0 0 0 0
7 39 1 0 0 0 0
8 40 1 0 0 0 0
9 41 1 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
14 44 1 6 0 0 0
16 45 1 6 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 1 0 0 0
20 50 1 0 0 0 0
21 51 1 1 0 0 0
22 52 1 0 0 0 0
23 53 1 1 0 0 0
24 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014409
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(C([H])=C(OC([H])([H])[H])C(=C2OC([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O8/c1-31-18-13-17(15-9-5-3-6-10-15)24(25(32-2)20(18)16-11-7-4-8-12-16)34-26-23(30)22(29)21(28)19(14-27)33-26/h3-13,19,21-23,26-30H,14H2,1-2H3/t19-,21-,22+,23-,26+/m1/s1
> <INCHI_KEY>
GDPLQMBFEYGZBG-YRHADEBDSA-N
> <FORMULA>
C26H28O8
> <MOLECULAR_WEIGHT>
468.502
> <EXACT_MASS>
468.178417862
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
62
> <JCHEM_AVERAGE_POLARIZABILITY>
49.14226032519103
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-({2,6-dimethoxy-4-phenyl-[1,1'-biphenyl]-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
2.57
> <JCHEM_LOGP>
2.380720593666666
> <ALOGPS_LOGS>
-3.80
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.19603261519184
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199985345437314
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923574391532
> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002
> <JCHEM_REFRACTIVITY>
123.38210000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.42e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-({2,6-dimethoxy-4-phenyl-[1,1'-biphenyl]-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014409 (Cucurbitarin C)
RDKit 3D
62 65 0 0 0 0 0 0 0 0999 V2000
-5.2957 0.7846 -1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4226 -0.2617 -1.3269 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 -0.0418 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6452 1.2241 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3605 1.4681 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9610 2.8423 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4507 3.3088 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0813 4.6513 1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 5.5342 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7394 5.0695 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0959 3.7429 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5765 0.3853 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6921 0.4525 0.6958 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8645 0.4805 -0.0961 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5138 -0.7660 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -0.6512 -0.4378 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3422 -2.0438 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6906 -1.9740 -1.1575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6046 -0.0883 0.7185 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9022 0.3172 0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 1.0415 1.3201 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1705 0.5826 2.4667 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7526 1.5820 0.3938 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3025 2.3304 -0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 -0.9017 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3037 -2.0236 0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3190 -2.6552 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3416 -1.1315 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8707 -2.4759 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 -3.0434 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4058 -4.3157 -2.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8963 -5.0120 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8756 -4.4345 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3602 -3.1638 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 1.5368 -2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6563 1.2063 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1569 0.3403 -2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2544 2.0805 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 2.6508 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3232 5.0401 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0611 6.5950 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8528 5.7615 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 3.3873 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6594 0.6403 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -0.0464 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1815 -2.7590 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7898 -2.3645 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7935 -1.1032 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7354 -0.9176 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5587 -0.4232 0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5127 1.8605 1.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1278 -0.4078 2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1577 2.2850 1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1465 3.2986 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -3.7462 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 -2.5734 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -2.2015 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4988 -2.4729 -2.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4077 -4.7374 -3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -6.0185 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 -4.9937 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3549 -2.7316 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
5 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
16 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 1 0
12 25 1 0
25 26 1 0
26 27 1 0
25 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
28 3 1 0
34 29 1 0
11 6 1 0
23 14 1 0
1 35 1 0
1 36 1 0
1 37 1 0
4 38 1 0
7 39 1 0
8 40 1 0
9 41 1 0
10 42 1 0
11 43 1 0
14 44 1 6
16 45 1 6
17 46 1 0
17 47 1 0
18 48 1 0
19 49 1 1
20 50 1 0
21 51 1 1
22 52 1 0
23 53 1 1
24 54 1 0
27 55 1 0
27 56 1 0
27 57 1 0
30 58 1 0
31 59 1 0
32 60 1 0
33 61 1 0
34 62 1 0
M END
PDB for NP0014409 (Cucurbitarin C)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 -5.296 0.785 -1.650 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.423 -0.262 -1.327 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.137 -0.042 -0.817 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.645 1.224 -0.599 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.361 1.468 -0.088 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.961 2.842 0.130 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.451 3.309 1.312 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.081 4.651 1.465 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.227 5.534 0.416 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.739 5.069 -0.774 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.096 3.743 -0.900 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.577 0.385 0.199 0.00 0.00 C+0 HETATM 13 O UNK 0 0.692 0.453 0.696 0.00 0.00 O+0 HETATM 14 C UNK 0 1.865 0.481 -0.096 0.00 0.00 C+0 HETATM 15 O UNK 0 2.514 -0.766 -0.049 0.00 0.00 O+0 HETATM 16 C UNK 0 3.846 -0.651 -0.438 0.00 0.00 C+0 HETATM 17 C UNK 0 4.342 -2.044 -0.761 0.00 0.00 C+0 HETATM 18 O UNK 0 5.691 -1.974 -1.157 0.00 0.00 O+0 HETATM 19 C UNK 0 4.605 -0.088 0.719 0.00 0.00 C+0 HETATM 20 O UNK 0 5.902 0.317 0.385 0.00 0.00 O+0 HETATM 21 C UNK 0 3.821 1.042 1.320 0.00 0.00 C+0 HETATM 22 O UNK 0 3.171 0.583 2.467 0.00 0.00 O+0 HETATM 23 C UNK 0 2.753 1.582 0.394 0.00 0.00 C+0 HETATM 24 O UNK 0 3.303 2.330 -0.643 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.078 -0.902 -0.022 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.304 -2.024 0.262 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.319 -2.655 1.526 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.342 -1.131 -0.524 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.871 -2.476 -0.756 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.891 -3.043 -1.989 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.406 -4.316 -2.125 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.896 -5.012 -1.029 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.876 -4.434 0.224 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.360 -3.164 0.353 0.00 0.00 C+0 HETATM 35 H UNK 0 -4.742 1.537 -2.229 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.656 1.206 -0.667 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.157 0.340 -2.211 0.00 0.00 H+0 HETATM 38 H UNK 0 -3.254 2.080 -0.823 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.321 2.651 2.155 0.00 0.00 H+0 HETATM 40 H UNK 0 0.323 5.040 2.388 0.00 0.00 H+0 HETATM 41 H UNK 0 0.061 6.595 0.526 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.853 5.761 -1.591 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.500 3.387 -1.848 0.00 0.00 H+0 HETATM 44 H UNK 0 1.659 0.640 -1.171 0.00 0.00 H+0 HETATM 45 H UNK 0 3.963 -0.046 -1.365 0.00 0.00 H+0 HETATM 46 H UNK 0 4.181 -2.759 0.058 0.00 0.00 H+0 HETATM 47 H UNK 0 3.790 -2.365 -1.694 0.00 0.00 H+0 HETATM 48 H UNK 0 5.793 -1.103 -1.620 0.00 0.00 H+0 HETATM 49 H UNK 0 4.735 -0.918 1.460 0.00 0.00 H+0 HETATM 50 H UNK 0 6.559 -0.423 0.549 0.00 0.00 H+0 HETATM 51 H UNK 0 4.513 1.861 1.600 0.00 0.00 H+0 HETATM 52 H UNK 0 3.128 -0.408 2.479 0.00 0.00 H+0 HETATM 53 H UNK 0 2.158 2.285 1.003 0.00 0.00 H+0 HETATM 54 H UNK 0 3.147 3.299 -0.539 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.484 -3.746 1.336 0.00 0.00 H+0 HETATM 56 H UNK 0 0.702 -2.573 1.948 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.090 -2.201 2.156 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.499 -2.473 -2.832 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.408 -4.737 -3.116 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.297 -6.019 -1.171 0.00 0.00 H+0 HETATM 61 H UNK 0 -4.263 -4.994 1.075 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.355 -2.732 1.346 0.00 0.00 H+0 CONECT 1 2 35 36 37 CONECT 2 1 3 CONECT 3 2 4 28 CONECT 4 3 5 38 CONECT 5 4 6 12 CONECT 6 5 7 11 CONECT 7 6 8 39 CONECT 8 7 9 40 CONECT 9 8 10 41 CONECT 10 9 11 42 CONECT 11 10 6 43 CONECT 12 5 13 25 CONECT 13 12 14 CONECT 14 13 15 23 44 CONECT 15 14 16 CONECT 16 15 17 19 45 CONECT 17 16 18 46 47 CONECT 18 17 48 CONECT 19 16 20 21 49 CONECT 20 19 50 CONECT 21 19 22 23 51 CONECT 22 21 52 CONECT 23 21 24 14 53 CONECT 24 23 54 CONECT 25 12 26 28 CONECT 26 25 27 CONECT 27 26 55 56 57 CONECT 28 25 29 3 CONECT 29 28 30 34 CONECT 30 29 31 58 CONECT 31 30 32 59 CONECT 32 31 33 60 CONECT 33 32 34 61 CONECT 34 33 29 62 CONECT 35 1 CONECT 36 1 CONECT 37 1 CONECT 38 4 CONECT 39 7 CONECT 40 8 CONECT 41 9 CONECT 42 10 CONECT 43 11 CONECT 44 14 CONECT 45 16 CONECT 46 17 CONECT 47 17 CONECT 48 18 CONECT 49 19 CONECT 50 20 CONECT 51 21 CONECT 52 22 CONECT 53 23 CONECT 54 24 CONECT 55 27 CONECT 56 27 CONECT 57 27 CONECT 58 30 CONECT 59 31 CONECT 60 32 CONECT 61 33 CONECT 62 34 MASTER 0 0 0 0 0 0 0 0 62 0 130 0 END SMILES for NP0014409 (Cucurbitarin C)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C(C([H])=C(OC([H])([H])[H])C(=C2OC([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0014409 (Cucurbitarin C)InChI=1S/C26H28O8/c1-31-18-13-17(15-9-5-3-6-10-15)24(25(32-2)20(18)16-11-7-4-8-12-16)34-26-23(30)22(29)21(28)19(14-27)33-26/h3-13,19,21-23,26-30H,14H2,1-2H3/t19-,21-,22+,23-,26+/m1/s1 3D Structure for NP0014409 (Cucurbitarin C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C26H28O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 468.5020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 468.17842 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-2-({2,6-dimethoxy-4-phenyl-[1,1'-biphenyl]-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-2-({2,6-dimethoxy-4-phenyl-[1,1'-biphenyl]-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | COC1=C(C2=CC=CC=C2)C(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=C1)C1=CC=CC=C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C26H28O8/c1-31-18-13-17(15-9-5-3-6-10-15)24(25(32-2)20(18)16-11-7-4-8-12-16)34-26-23(30)22(29)21(28)19(14-27)33-26/h3-13,19,21-23,26-30H,14H2,1-2H3/t19-,21-,22+,23-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | GDPLQMBFEYGZBG-YRHADEBDSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA011516 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78441175 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139586295 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
