Showing NP-Card for (6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol (NP0011974)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:29:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:10:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011974 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | (6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol is found in Penicillium. Based on a literature review very few articles have been published on CHEMBL2408945. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)
Mrv1652306242117003D
72 73 0 0 0 0 999 V2000
9.2046 1.0724 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4904 0.7812 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 -0.1095 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2924 1.3217 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5022 1.0908 1.7966 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2170 0.3965 1.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1748 0.9817 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4415 1.2180 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 2.2022 1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 0.0832 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6372 -0.0454 2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 -1.2365 0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8631 -2.0856 0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7566 -1.3364 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -0.9655 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 -0.9559 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 -0.2022 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7414 -0.9751 -0.4066 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7801 -0.1747 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 0.2206 -2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 0.2008 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 0.9988 -1.1076 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1650 0.1950 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 -0.5343 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8702 -1.1188 -1.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0464 -0.8059 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9976 -1.1211 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9321 -0.6473 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8832 0.1722 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9336 0.4846 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9798 0.0213 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0113 0.3420 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4439 1.1263 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6285 2.1049 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0125 -0.5785 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3598 0.4452 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4213 -0.9477 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9069 1.9652 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 0.4126 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4324 2.0162 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 0.2348 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 -0.6733 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 2.2894 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4973 1.0624 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 0.6232 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 2.7488 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.6495 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 0.7345 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -1.7779 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -1.0188 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -3.0429 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -2.2544 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.1170 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -1.4711 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -1.4616 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.1971 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 0.7244 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 -0.0037 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 -1.2398 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 -1.8988 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -0.1957 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 1.3320 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -0.1148 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -0.0491 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 1.9235 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 1.2879 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3940 -0.6357 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5056 -1.7275 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8259 -1.7589 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6736 -0.8845 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8380 0.5404 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1059 1.1242 1.6349 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
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 1 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 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
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 23 1 0 0 0 0
31 26 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 46 1 0 0 0 0
10 47 1 6 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
M END
3D MOL for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)
RDKit 3D
72 73 0 0 0 0 0 0 0 0999 V2000
9.2046 1.0724 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4904 0.7812 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 -0.1095 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2924 1.3217 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5022 1.0908 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 0.3965 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 0.9817 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4415 1.2180 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 2.2022 1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 0.0832 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6372 -0.0454 2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 -1.2365 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -2.0856 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -1.3364 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -0.9655 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 -0.9559 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 -0.2022 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 -0.9751 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -0.1747 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 0.2206 -2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 0.2008 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 0.9988 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1650 0.1950 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 -0.5343 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8702 -1.1188 -1.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0464 -0.8059 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9976 -1.1211 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9321 -0.6473 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8832 0.1722 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9336 0.4846 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9798 0.0213 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0113 0.3420 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4439 1.1263 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6285 2.1049 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0125 -0.5785 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3598 0.4452 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4213 -0.9477 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9069 1.9652 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 0.4126 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4324 2.0162 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 0.2348 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 -0.6733 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 2.2894 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4973 1.0624 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 0.6232 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 2.7488 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.6495 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 0.7345 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -1.7779 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -1.0188 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -3.0429 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -2.2544 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.1170 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -1.4711 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -1.4616 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.1971 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 0.7244 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 -0.0037 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 -1.2398 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 -1.8988 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -0.1957 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 1.3320 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -0.1148 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -0.0491 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 1.9235 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 1.2879 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3940 -0.6357 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5056 -1.7275 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8259 -1.7589 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6736 -0.8845 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8380 0.5404 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1059 1.1242 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 1
7 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 23 1 0
31 26 1 0
1 32 1 0
1 33 1 0
1 34 1 0
3 35 1 0
3 36 1 0
3 37 1 0
4 38 1 0
5 39 1 0
5 40 1 0
6 41 1 0
6 42 1 0
8 43 1 0
8 44 1 0
8 45 1 0
9 46 1 0
10 47 1 6
11 48 1 0
12 49 1 0
12 50 1 0
13 51 1 0
13 52 1 0
15 53 1 0
15 54 1 0
15 55 1 0
16 56 1 0
17 57 1 0
17 58 1 0
18 59 1 0
18 60 1 0
20 61 1 0
20 62 1 0
20 63 1 0
21 64 1 0
22 65 1 0
22 66 1 0
24 67 1 0
25 68 1 0
27 69 1 0
28 70 1 0
29 71 1 0
30 72 1 0
M END
3D SDF for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)
Mrv1652306242117003D
72 73 0 0 0 0 999 V2000
9.2046 1.0724 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4904 0.7812 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 -0.1095 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2924 1.3217 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5022 1.0908 1.7966 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2170 0.3965 1.6077 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1748 0.9817 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4415 1.2180 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 2.2022 1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 0.0832 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6372 -0.0454 2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 -1.2365 0.1733 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8631 -2.0856 0.2863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7566 -1.3364 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -0.9655 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 -0.9559 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 -0.2022 -0.4504 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7414 -0.9751 -0.4066 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7801 -0.1747 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 0.2206 -2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 0.2008 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 0.9988 -1.1076 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1650 0.1950 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 -0.5343 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8702 -1.1188 -1.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0464 -0.8059 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9976 -1.1211 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9321 -0.6473 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8832 0.1722 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9336 0.4846 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9798 0.0213 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0113 0.3420 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4439 1.1263 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6285 2.1049 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0125 -0.5785 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3598 0.4452 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4213 -0.9477 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9069 1.9652 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 0.4126 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4324 2.0162 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 0.2348 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 -0.6733 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 2.2894 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4973 1.0624 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 0.6232 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 2.7488 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.6495 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 0.7345 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -1.7779 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -1.0188 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -3.0429 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -2.2544 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.1170 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -1.4711 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -1.4616 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.1971 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 0.7244 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 -0.0037 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 -1.2398 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 -1.8988 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -0.1957 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 1.3320 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -0.1148 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -0.0491 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 1.9235 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 1.2879 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3940 -0.6357 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5056 -1.7275 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8259 -1.7589 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6736 -0.8845 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8380 0.5404 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1059 1.1242 1.6349 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
2 4 2 3 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 1 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 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
14 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 23 1 0 0 0 0
31 26 1 0 0 0 0
1 32 1 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
3 37 1 0 0 0 0
4 38 1 0 0 0 0
5 39 1 0 0 0 0
5 40 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
8 43 1 0 0 0 0
8 44 1 0 0 0 0
8 45 1 0 0 0 0
9 46 1 0 0 0 0
10 47 1 6 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 56 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
20 61 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 64 1 0 0 0 0
22 65 1 0 0 0 0
22 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011974
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)\C([H])([H])[H])\C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C28H41NO2/c1-21(2)10-9-19-28(5,31)27(30)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29-31H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28+/m1/s1
> <INCHI_KEY>
QSCZFXVTYWFEJV-IQRZJAOQSA-N
> <FORMULA>
C28H41NO2
> <MOLECULAR_WEIGHT>
423.641
> <EXACT_MASS>
423.313729564
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
72
> <JCHEM_AVERAGE_POLARIZABILITY>
52.60335625884551
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol
> <ALOGPS_LOGP>
6.45
> <JCHEM_LOGP>
6.717232552666665
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.095908159311854
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.725225640812834
> <JCHEM_PKA_STRONGEST_BASIC>
-3.2115662024038896
> <JCHEM_POLAR_SURFACE_AREA>
56.25
> <JCHEM_REFRACTIVITY>
135.06570000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.54e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)
RDKit 3D
72 73 0 0 0 0 0 0 0 0999 V2000
9.2046 1.0724 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4904 0.7812 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1096 -0.1095 1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2924 1.3217 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5022 1.0908 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 0.3965 1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1748 0.9817 0.7579 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4415 1.2180 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 2.2022 1.3578 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 0.0832 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6372 -0.0454 2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 -1.2365 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8631 -2.0856 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -1.3364 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -0.9655 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3473 -0.9559 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4405 -0.2022 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7414 -0.9751 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 -0.1747 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 0.2206 -2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8554 0.2008 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 0.9988 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1650 0.1950 -1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 -0.5343 -2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8702 -1.1188 -1.5755 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0464 -0.8059 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9976 -1.1211 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9321 -0.6473 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8832 0.1722 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9336 0.4846 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9798 0.0213 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0113 0.3420 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4439 1.1263 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6285 2.1049 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0125 -0.5785 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3598 0.4452 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4213 -0.9477 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9069 1.9652 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1413 0.4126 2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4324 2.0162 2.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7479 0.2348 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4721 -0.6733 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6700 2.2894 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4973 1.0624 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2343 0.6232 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 2.7488 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0723 0.6495 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 0.7345 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0144 -1.7779 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -1.0188 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0910 -3.0429 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5983 -2.2544 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 0.1170 -1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7321 -1.4711 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 -1.4616 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4602 -1.1971 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5912 0.7244 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2090 -0.0037 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0500 -1.2398 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5858 -1.8988 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7955 -0.1957 -3.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5596 1.3320 -2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5665 -0.1148 -3.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -0.0491 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0841 1.9235 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6592 1.2879 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3940 -0.6357 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5056 -1.7275 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8259 -1.7589 0.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6736 -0.8845 2.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8380 0.5404 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1059 1.1242 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
2 4 2 3
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 1
7 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
21 22 1 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 23 1 0
31 26 1 0
1 32 1 0
1 33 1 0
1 34 1 0
3 35 1 0
3 36 1 0
3 37 1 0
4 38 1 0
5 39 1 0
5 40 1 0
6 41 1 0
6 42 1 0
8 43 1 0
8 44 1 0
8 45 1 0
9 46 1 0
10 47 1 6
11 48 1 0
12 49 1 0
12 50 1 0
13 51 1 0
13 52 1 0
15 53 1 0
15 54 1 0
15 55 1 0
16 56 1 0
17 57 1 0
17 58 1 0
18 59 1 0
18 60 1 0
20 61 1 0
20 62 1 0
20 63 1 0
21 64 1 0
22 65 1 0
22 66 1 0
24 67 1 0
25 68 1 0
27 69 1 0
28 70 1 0
29 71 1 0
30 72 1 0
M END
PDB for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)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 9.205 1.072 -0.900 0.00 0.00 C+0 HETATM 2 C UNK 0 8.490 0.781 0.368 0.00 0.00 C+0 HETATM 3 C UNK 0 9.110 -0.110 1.411 0.00 0.00 C+0 HETATM 4 C UNK 0 7.292 1.322 0.565 0.00 0.00 C+0 HETATM 5 C UNK 0 6.502 1.091 1.797 0.00 0.00 C+0 HETATM 6 C UNK 0 5.217 0.397 1.608 0.00 0.00 C+0 HETATM 7 C UNK 0 4.175 0.982 0.758 0.00 0.00 C+0 HETATM 8 C UNK 0 4.441 1.218 -0.674 0.00 0.00 C+0 HETATM 9 O UNK 0 3.744 2.202 1.358 0.00 0.00 O+0 HETATM 10 C UNK 0 2.935 0.083 0.844 0.00 0.00 C+0 HETATM 11 O UNK 0 2.637 -0.045 2.196 0.00 0.00 O+0 HETATM 12 C UNK 0 3.115 -1.236 0.173 0.00 0.00 C+0 HETATM 13 C UNK 0 1.863 -2.086 0.286 0.00 0.00 C+0 HETATM 14 C UNK 0 0.757 -1.336 -0.373 0.00 0.00 C+0 HETATM 15 C UNK 0 0.850 -0.966 -1.831 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.347 -0.956 0.249 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.440 -0.202 -0.450 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.741 -0.975 -0.407 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.780 -0.175 -1.117 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.681 0.221 -2.527 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.855 0.201 -0.433 0.00 0.00 C+0 HETATM 22 C UNK 0 -5.911 0.999 -1.108 0.00 0.00 C+0 HETATM 23 C UNK 0 -7.165 0.195 -1.029 0.00 0.00 C+0 HETATM 24 C UNK 0 -7.751 -0.534 -2.048 0.00 0.00 C+0 HETATM 25 N UNK 0 -8.870 -1.119 -1.575 0.00 0.00 N+0 HETATM 26 C UNK 0 -9.046 -0.806 -0.288 0.00 0.00 C+0 HETATM 27 C UNK 0 -9.998 -1.121 0.657 0.00 0.00 C+0 HETATM 28 C UNK 0 -9.932 -0.647 1.945 0.00 0.00 C+0 HETATM 29 C UNK 0 -8.883 0.172 2.315 0.00 0.00 C+0 HETATM 30 C UNK 0 -7.934 0.485 1.365 0.00 0.00 C+0 HETATM 31 C UNK 0 -7.980 0.021 0.070 0.00 0.00 C+0 HETATM 32 H UNK 0 10.011 0.342 -1.120 0.00 0.00 H+0 HETATM 33 H UNK 0 8.444 1.126 -1.702 0.00 0.00 H+0 HETATM 34 H UNK 0 9.629 2.105 -0.793 0.00 0.00 H+0 HETATM 35 H UNK 0 10.012 -0.579 0.954 0.00 0.00 H+0 HETATM 36 H UNK 0 9.360 0.445 2.314 0.00 0.00 H+0 HETATM 37 H UNK 0 8.421 -0.948 1.633 0.00 0.00 H+0 HETATM 38 H UNK 0 6.907 1.965 -0.212 0.00 0.00 H+0 HETATM 39 H UNK 0 7.141 0.413 2.445 0.00 0.00 H+0 HETATM 40 H UNK 0 6.432 2.016 2.421 0.00 0.00 H+0 HETATM 41 H UNK 0 4.748 0.235 2.632 0.00 0.00 H+0 HETATM 42 H UNK 0 5.472 -0.673 1.313 0.00 0.00 H+0 HETATM 43 H UNK 0 4.670 2.289 -0.843 0.00 0.00 H+0 HETATM 44 H UNK 0 3.497 1.062 -1.295 0.00 0.00 H+0 HETATM 45 H UNK 0 5.234 0.623 -1.145 0.00 0.00 H+0 HETATM 46 H UNK 0 3.256 2.749 0.716 0.00 0.00 H+0 HETATM 47 H UNK 0 2.072 0.650 0.402 0.00 0.00 H+0 HETATM 48 H UNK 0 2.122 0.735 2.537 0.00 0.00 H+0 HETATM 49 H UNK 0 4.014 -1.778 0.458 0.00 0.00 H+0 HETATM 50 H UNK 0 3.230 -1.019 -0.931 0.00 0.00 H+0 HETATM 51 H UNK 0 2.091 -3.043 -0.227 0.00 0.00 H+0 HETATM 52 H UNK 0 1.598 -2.254 1.337 0.00 0.00 H+0 HETATM 53 H UNK 0 0.836 0.117 -1.974 0.00 0.00 H+0 HETATM 54 H UNK 0 1.732 -1.471 -2.250 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.040 -1.462 -2.311 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.460 -1.197 1.290 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.591 0.724 0.143 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.209 -0.004 -1.495 0.00 0.00 H+0 HETATM 59 H UNK 0 -3.050 -1.240 0.608 0.00 0.00 H+0 HETATM 60 H UNK 0 -2.586 -1.899 -0.984 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.796 -0.196 -3.044 0.00 0.00 H+0 HETATM 62 H UNK 0 -3.560 1.332 -2.577 0.00 0.00 H+0 HETATM 63 H UNK 0 -4.566 -0.115 -3.134 0.00 0.00 H+0 HETATM 64 H UNK 0 -5.006 -0.049 0.612 0.00 0.00 H+0 HETATM 65 H UNK 0 -6.084 1.924 -0.520 0.00 0.00 H+0 HETATM 66 H UNK 0 -5.659 1.288 -2.127 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.394 -0.636 -3.062 0.00 0.00 H+0 HETATM 68 H UNK 0 -9.506 -1.728 -2.136 0.00 0.00 H+0 HETATM 69 H UNK 0 -10.826 -1.759 0.393 0.00 0.00 H+0 HETATM 70 H UNK 0 -10.674 -0.885 2.708 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.838 0.540 3.327 0.00 0.00 H+0 HETATM 72 H UNK 0 -7.106 1.124 1.635 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 1 3 4 CONECT 3 2 35 36 37 CONECT 4 2 5 38 CONECT 5 4 6 39 40 CONECT 6 5 7 41 42 CONECT 7 6 8 9 10 CONECT 8 7 43 44 45 CONECT 9 7 46 CONECT 10 7 11 12 47 CONECT 11 10 48 CONECT 12 10 13 49 50 CONECT 13 12 14 51 52 CONECT 14 13 15 16 CONECT 15 14 53 54 55 CONECT 16 14 17 56 CONECT 17 16 18 57 58 CONECT 18 17 19 59 60 CONECT 19 18 20 21 CONECT 20 19 61 62 63 CONECT 21 19 22 64 CONECT 22 21 23 65 66 CONECT 23 22 24 31 CONECT 24 23 25 67 CONECT 25 24 26 68 CONECT 26 25 27 31 CONECT 27 26 28 69 CONECT 28 27 29 70 CONECT 29 28 30 71 CONECT 30 29 31 72 CONECT 31 30 23 26 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 8 CONECT 44 8 CONECT 45 8 CONECT 46 9 CONECT 47 10 CONECT 48 11 CONECT 49 12 CONECT 50 12 CONECT 51 13 CONECT 52 13 CONECT 53 15 CONECT 54 15 CONECT 55 15 CONECT 56 16 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 18 CONECT 61 20 CONECT 62 20 CONECT 63 20 CONECT 64 21 CONECT 65 22 CONECT 66 22 CONECT 67 24 CONECT 68 25 CONECT 69 27 CONECT 70 28 CONECT 71 29 CONECT 72 30 MASTER 0 0 0 0 0 0 0 0 72 0 146 0 END 3D PDB for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)SMILES for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)\C([H])([H])[H])\C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)InChI=1S/C28H41NO2/c1-21(2)10-9-19-28(5,31)27(30)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29-31H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28+/m1/s1 Structure for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol)3D Structure for NP0011974 ((6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C28H41NO2 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 423.6410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 423.31373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (6S,7R,10E,14E)-16-(1H-indol-3-yl)-2,6,10,14-tetramethylhexadeca-2,10,14-triene-6,7-diol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCC[C@](C)(O)[C@H](O)CC\C(C)=C\CC\C(C)=C\CC1=CNC2=CC=CC=C12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C28H41NO2/c1-21(2)10-9-19-28(5,31)27(30)18-16-23(4)12-8-11-22(3)15-17-24-20-29-26-14-7-6-13-25(24)26/h6-7,10,12-15,20,27,29-31H,8-9,11,16-19H2,1-5H3/b22-15+,23-12+/t27-,28+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QSCZFXVTYWFEJV-IQRZJAOQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA006565 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29784872 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 72163131 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
