Showing NP-Card for Hypsiziprenol-AA13 (NP0001829)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:45:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:23 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001829 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-AA13 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (6E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. Hypsiziprenol-AA13 is found in Hypsizygus marmoreus. Based on a literature review very few articles have been published on (6E)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001829 (Hypsiziprenol-AA13)
Mrv1652307012117063D
203202 0 0 0 0 999 V2000
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31125 1 0 0 0 0
31126 1 0 0 0 0
32127 1 0 0 0 0
32128 1 0 0 0 0
34129 1 0 0 0 0
34130 1 0 0 0 0
34131 1 0 0 0 0
35132 1 0 0 0 0
36133 1 0 0 0 0
36134 1 0 0 0 0
37135 1 0 0 0 0
37136 1 0 0 0 0
38137 1 0 0 0 0
38138 1 0 0 0 0
40139 1 0 0 0 0
40140 1 0 0 0 0
40141 1 0 0 0 0
41142 1 0 0 0 0
42143 1 0 0 0 0
42144 1 0 0 0 0
43145 1 0 0 0 0
43146 1 0 0 0 0
44147 1 0 0 0 0
44148 1 0 0 0 0
46149 1 0 0 0 0
46150 1 0 0 0 0
46151 1 0 0 0 0
47152 1 0 0 0 0
48153 1 0 0 0 0
48154 1 0 0 0 0
49155 1 0 0 0 0
49156 1 0 0 0 0
50157 1 0 0 0 0
50158 1 0 0 0 0
52159 1 0 0 0 0
52160 1 0 0 0 0
52161 1 0 0 0 0
53162 1 0 0 0 0
54163 1 0 0 0 0
54164 1 0 0 0 0
55165 1 0 0 0 0
55166 1 0 0 0 0
56167 1 0 0 0 0
56168 1 0 0 0 0
58169 1 0 0 0 0
58170 1 0 0 0 0
58171 1 0 0 0 0
59172 1 0 0 0 0
60173 1 0 0 0 0
60174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
62177 1 0 0 0 0
62178 1 0 0 0 0
64179 1 0 0 0 0
64180 1 0 0 0 0
64181 1 0 0 0 0
65182 1 0 0 0 0
66183 1 0 0 0 0
66184 1 0 0 0 0
67185 1 0 0 0 0
67186 1 0 0 0 0
68187 1 0 0 0 0
68188 1 0 0 0 0
70189 1 0 0 0 0
70190 1 0 0 0 0
70191 1 0 0 0 0
71192 1 0 0 0 0
72193 1 0 0 0 0
72194 1 0 0 0 0
73195 1 0 0 0 0
73196 1 0 0 0 0
74197 1 0 0 0 0
76198 1 0 0 0 0
76199 1 0 0 0 0
76200 1 0 0 0 0
77201 1 0 0 0 0
77202 1 0 0 0 0
77203 1 0 0 0 0
M END
3D MOL for NP0001829 (Hypsiziprenol-AA13) RDKit 3D
203202 0 0 0 0 0 0 0 0999 V2000
-19.1289 0.8972 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9397 1.8029 -2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2684 3.2176 -2.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.7750 3.4155 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8226 3.9830 -3.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
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-17.0929 3.7238 -0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.4669 2.4237 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7239 1.8329 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6382 2.6198 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0523 0.5653 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.4182 -0.6217 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.2349 -0.6843 1.8068 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.7365 -1.9421 2.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.7776 -0.6172 2.3176 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.0087 -0.4059 3.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.2088 0.4930 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.1746 -1.9525 2.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8099 -2.2218 2.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5944 -1.6431 1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1545 -2.0722 0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.0322 -2.6207 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2659 -3.4914 0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0208 -4.1031 -0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0127 -4.6844 1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8815 -3.0982 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7171 -1.8445 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 -1.5859 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -0.3547 -1.7566 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7808 0.8108 -1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 -0.6596 -2.9020 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7418 -0.0896 -2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6151 0.1130 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7901 1.2310 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3024 1.5618 0.5849 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6221 0.4386 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 2.5484 1.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 2.2815 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5299 2.7796 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 2.0740 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 1.1565 0.8308 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4014 0.6575 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4110 1.8573 0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9856 -0.1100 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0132 -1.0360 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6808 -0.5339 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7506 -1.3677 -2.1806 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0830 -0.5293 -3.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2654 -2.5624 -2.6359 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0822 -1.3976 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2480 -1.8932 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7742 -1.8015 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9506 -2.3104 1.6215 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0707 -1.4490 2.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4159 -3.6171 1.7245 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3391 -2.3772 2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1848 -1.2017 2.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6296 -0.2984 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5462 -0.7917 0.1033 C 0 0 2 0 0 0 0 0 0 0 0 0
13.0443 -1.8786 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7718 -1.1930 0.6483 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7915 0.4516 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6682 0.1788 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0560 -0.1996 -1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8911 0.8564 -0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0
18.2489 0.1626 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3832 1.2952 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
17.0286 1.9986 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8046 3.1706 -1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2038 2.8898 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6929 3.1358 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1377 2.8236 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8952 3.7230 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8913 -0.1265 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.5226 1.1803 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5475 1.4702 -3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0541 3.5297 -0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.0389 4.3758 -2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3333 2.5747 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.5640 4.4947 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9417 3.1034 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.9434 4.7910 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6564 4.3015 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.7732 4.3752 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5484 1.8877 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.6536 2.9944 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.1677 2.1541 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0646 3.5735 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.2756 0.2875 -1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9141 0.7054 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9156 -1.5098 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5312 -0.8028 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.8748 0.0453 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9387 -1.8726 3.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.8034 0.3460 4.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.0683 -0.0156 4.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2836 -1.3260 4.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4342 0.4417 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.2795 -2.2278 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.8443 -2.7058 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7633 -2.2322 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
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-7.7562 -3.3143 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1646 -3.1580 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5055 -3.9172 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 -0.9274 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.8520 0.9129 -1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9719 0.6907 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3197 1.7542 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4840 -1.4738 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 -1.0045 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7753 0.7171 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4428 -0.8792 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 0.2546 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7471 1.0297 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0356 2.1479 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3876 -0.0577 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 0.8287 2.4836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2536 -0.3547 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2366 2.2236 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6680 1.6958 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9073 3.2019 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 3.6018 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1310 3.4877 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 2.8947 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1394 1.5343 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3666 0.3974 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8525 -0.1508 2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5207 1.5496 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5776 2.7124 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -0.0603 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5993 -0.7009 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -1.9328 -0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5889 -1.4519 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0940 0.5033 -1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8961 -0.4055 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3832 0.4843 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9341 -1.0181 -3.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1622 -0.4573 -4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8562 -2.5170 -3.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5246 -0.3620 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8005 -2.0190 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7339 -1.2016 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9491 -2.9029 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9658 -0.7298 0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2559 -2.3768 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0073 -1.7848 2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0749 -0.3987 2.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3902 -1.4831 3.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4556 -3.5963 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2641 -2.7523 3.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8937 -3.2500 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
13.1783 -1.6269 2.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8730 -0.5905 3.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8586 0.3202 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2006 0.5506 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8864 -2.2398 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2878 -1.4235 -1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5707 -2.7369 -0.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6962 -1.8633 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1285 1.2233 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7334 0.7188 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6191 1.0342 -2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2557 -0.6726 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0967 -1.1873 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
16.5855 -0.4133 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1073 -0.9659 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
18.6843 0.4883 0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
18.9050 0.3437 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2055 2.2438 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
15.9935 2.3556 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4926 1.5861 -2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
17.7405 3.9892 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3326 3.6588 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
19.8447 2.4702 -1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
21.2585 1.8304 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
21.7268 2.8571 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
21.5041 3.6082 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5181 3.9486 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
18.0793 3.0563 1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
18.4389 4.6821 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3
2 3 1 0
3 4 1 0
3 5 1 6
3 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
13 15 1 0
15 16 1 0
15 17 1 6
15 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
21 23 1 1
21 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 1 0
27 29 1 1
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 6
33 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
39 40 1 0
39 41 1 1
39 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
45 46 1 0
45 47 1 6
45 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
51 52 1 0
51 53 1 6
51 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
57 58 1 0
57 59 1 6
57 60 1 0
60 61 1 0
61 62 1 0
62 63 1 0
63 64 1 0
63 65 1 1
63 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
69 70 1 0
69 71 1 1
69 72 1 0
72 73 1 0
73 74 1 0
74 75 2 3
75 76 1 0
75 77 1 0
1 78 1 0
1 79 1 0
2 80 1 0
4 81 1 0
4 82 1 0
4 83 1 0
5 84 1 0
6 85 1 0
6 86 1 0
7 87 1 0
7 88 1 0
8 89 1 0
10 90 1 0
10 91 1 0
10 92 1 0
11 93 1 0
11 94 1 0
12 95 1 0
12 96 1 0
13 97 1 1
14 98 1 0
16 99 1 0
16100 1 0
16101 1 0
17102 1 0
18103 1 0
18104 1 0
19105 1 0
19106 1 0
20107 1 0
20108 1 0
22109 1 0
22110 1 0
22111 1 0
23112 1 0
24113 1 0
24114 1 0
25115 1 0
25116 1 0
26117 1 0
26118 1 0
28119 1 0
28120 1 0
28121 1 0
29122 1 0
30123 1 0
30124 1 0
31125 1 0
31126 1 0
32127 1 0
32128 1 0
34129 1 0
34130 1 0
34131 1 0
35132 1 0
36133 1 0
36134 1 0
37135 1 0
37136 1 0
38137 1 0
38138 1 0
40139 1 0
40140 1 0
40141 1 0
41142 1 0
42143 1 0
42144 1 0
43145 1 0
43146 1 0
44147 1 0
44148 1 0
46149 1 0
46150 1 0
46151 1 0
47152 1 0
48153 1 0
48154 1 0
49155 1 0
49156 1 0
50157 1 0
50158 1 0
52159 1 0
52160 1 0
52161 1 0
53162 1 0
54163 1 0
54164 1 0
55165 1 0
55166 1 0
56167 1 0
56168 1 0
58169 1 0
58170 1 0
58171 1 0
59172 1 0
60173 1 0
60174 1 0
61175 1 0
61176 1 0
62177 1 0
62178 1 0
64179 1 0
64180 1 0
64181 1 0
65182 1 0
66183 1 0
66184 1 0
67185 1 0
67186 1 0
68187 1 0
68188 1 0
70189 1 0
70190 1 0
70191 1 0
71192 1 0
72193 1 0
72194 1 0
73195 1 0
73196 1 0
74197 1 0
76198 1 0
76199 1 0
76200 1 0
77201 1 0
77202 1 0
77203 1 0
M END
3D SDF for NP0001829 (Hypsiziprenol-AA13)
Mrv1652307012117063D
203202 0 0 0 0 999 V2000
-19.1289 0.8972 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.9397 1.8029 -2.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.2684 3.2176 -2.0937 C 0 0 2 0 0 0 0 0 0 0 0 0
-20.7750 3.4155 -1.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.8226 3.9830 -3.1907 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.5755 3.7359 -0.8879 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.0929 3.7238 -0.9812 C 0 0 2 0 0 0 0 0 0 0 0 0
-16.4669 2.4237 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.7239 1.8329 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6382 2.6198 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.0523 0.5653 -0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0001829
> <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@@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([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/C65H126O12/c1-16-55(5,67)32-18-29-53(4)30-31-54(66)65(15,77)51-27-50-64(14,76)49-26-48-63(13,75)47-25-46-62(12,74)45-24-44-61(11,73)43-23-42-60(10,72)41-22-40-59(9,71)39-21-38-58(8,70)37-20-36-57(7,69)35-19-34-56(6,68)33-17-28-52(2)3/h16,28-29,54,66-77H,1,17-27,30-51H2,2-15H3/b53-29+/t54-,55+,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-/m1/s1
> <INCHI_KEY>
BHOKARMPSWNIEZ-JHYFMFTFSA-N
> <FORMULA>
C65H126O12
> <MOLECULAR_WEIGHT>
1099.711
> <EXACT_MASS>
1098.924929497
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
203
> <JCHEM_AVERAGE_POLARIZABILITY>
135.13032745054508
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,6E,10R,11R,15R,19R,23R,27R,31S,35S,39R,43S,47S)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol
> <ALOGPS_LOGP>
4.60
> <JCHEM_LOGP>
9.953631133999998
> <ALOGPS_LOGS>
-5.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.14294661341231
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.732037358180474
> <JCHEM_PKA_STRONGEST_BASIC>
-0.13131280721350802
> <JCHEM_POLAR_SURFACE_AREA>
242.75999999999996
> <JCHEM_REFRACTIVITY>
322.4876999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.29e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,6E,10R,11R,15R,19R,23R,27R,31S,35S,39R,43S,47S)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001829 (Hypsiziprenol-AA13) RDKit 3D
203202 0 0 0 0 0 0 0 0999 V2000
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77203 1 0
M END
PDB for NP0001829 (Hypsiziprenol-AA13)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -19.129 0.897 -1.398 0.00 0.00 C+0 HETATM 2 C UNK 0 -18.940 1.803 -2.345 0.00 0.00 C+0 HETATM 3 C UNK 0 -19.268 3.218 -2.094 0.00 0.00 C+0 HETATM 4 C UNK 0 -20.775 3.416 -1.929 0.00 0.00 C+0 HETATM 5 O UNK 0 -18.823 3.983 -3.191 0.00 0.00 O+0 HETATM 6 C UNK 0 -18.576 3.736 -0.888 0.00 0.00 C+0 HETATM 7 C UNK 0 -17.093 3.724 -0.981 0.00 0.00 C+0 HETATM 8 C UNK 0 -16.467 2.424 -1.176 0.00 0.00 C+0 HETATM 9 C UNK 0 -15.724 1.833 -0.183 0.00 0.00 C+0 HETATM 10 C UNK 0 -15.638 2.620 1.049 0.00 0.00 C+0 HETATM 11 C UNK 0 -15.052 0.565 -0.426 0.00 0.00 C+0 HETATM 12 C UNK 0 -15.418 -0.622 0.361 0.00 0.00 C+0 HETATM 13 C UNK 0 -15.235 -0.684 1.807 0.00 0.00 C+0 HETATM 14 O UNK 0 -15.736 -1.942 2.288 0.00 0.00 O+0 HETATM 15 C UNK 0 -13.778 -0.617 2.318 0.00 0.00 C+0 HETATM 16 C UNK 0 -14.009 -0.406 3.848 0.00 0.00 C+0 HETATM 17 O UNK 0 -13.209 0.493 1.825 0.00 0.00 O+0 HETATM 18 C UNK 0 -13.175 -1.952 2.099 0.00 0.00 C+0 HETATM 19 C UNK 0 -11.810 -2.222 2.539 0.00 0.00 C+0 HETATM 20 C UNK 0 -10.594 -1.643 1.991 0.00 0.00 C+0 HETATM 21 C UNK 0 -10.155 -2.072 0.640 0.00 0.00 C+0 HETATM 22 C UNK 0 -11.161 -1.819 -0.422 0.00 0.00 C+0 HETATM 23 O UNK 0 -9.928 -3.470 0.623 0.00 0.00 O+0 HETATM 24 C UNK 0 -8.908 -1.305 0.200 0.00 0.00 C+0 HETATM 25 C UNK 0 -7.744 -1.419 1.067 0.00 0.00 C+0 HETATM 26 C UNK 0 -7.032 -2.621 1.384 0.00 0.00 C+0 HETATM 27 C UNK 0 -6.266 -3.491 0.512 0.00 0.00 C+0 HETATM 28 C UNK 0 -7.021 -4.103 -0.647 0.00 0.00 C+0 HETATM 29 O UNK 0 -6.013 -4.684 1.329 0.00 0.00 O+0 HETATM 30 C UNK 0 -4.882 -3.098 0.111 0.00 0.00 C+0 HETATM 31 C UNK 0 -4.717 -1.845 -0.682 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.203 -1.586 -0.900 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.096 -0.355 -1.757 0.00 0.00 C+0 HETATM 34 C UNK 0 -3.781 0.811 -1.108 0.00 0.00 C+0 HETATM 35 O UNK 0 -3.908 -0.660 -2.902 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.742 -0.090 -2.299 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.615 0.113 -1.323 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.790 1.231 -0.400 0.00 0.00 C+0 HETATM 39 C UNK 0 0.302 1.562 0.585 0.00 0.00 C+0 HETATM 40 C UNK 0 0.622 0.439 1.496 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.310 2.548 1.439 0.00 0.00 O+0 HETATM 42 C UNK 0 1.408 2.281 -0.086 0.00 0.00 C+0 HETATM 43 C UNK 0 2.530 2.780 0.681 0.00 0.00 C+0 HETATM 44 C UNK 0 3.518 2.074 1.446 0.00 0.00 C+0 HETATM 45 C UNK 0 4.513 1.157 0.831 0.00 0.00 C+0 HETATM 46 C UNK 0 5.401 0.658 2.042 0.00 0.00 C+0 HETATM 47 O UNK 0 5.411 1.857 0.058 0.00 0.00 O+0 HETATM 48 C UNK 0 3.986 -0.110 0.291 0.00 0.00 C+0 HETATM 49 C UNK 0 5.013 -1.036 -0.336 0.00 0.00 C+0 HETATM 50 C UNK 0 5.681 -0.534 -1.543 0.00 0.00 C+0 HETATM 51 C UNK 0 6.751 -1.368 -2.181 0.00 0.00 C+0 HETATM 52 C UNK 0 7.083 -0.529 -3.500 0.00 0.00 C+0 HETATM 53 O UNK 0 6.265 -2.562 -2.636 0.00 0.00 O+0 HETATM 54 C UNK 0 8.082 -1.398 -1.532 0.00 0.00 C+0 HETATM 55 C UNK 0 8.248 -1.893 -0.148 0.00 0.00 C+0 HETATM 56 C UNK 0 9.774 -1.802 0.234 0.00 0.00 C+0 HETATM 57 C UNK 0 9.951 -2.310 1.621 0.00 0.00 C+0 HETATM 58 C UNK 0 9.071 -1.449 2.533 0.00 0.00 C+0 HETATM 59 O UNK 0 9.416 -3.617 1.724 0.00 0.00 O+0 HETATM 60 C UNK 0 11.339 -2.377 2.100 0.00 0.00 C+0 HETATM 61 C UNK 0 12.185 -1.202 2.220 0.00 0.00 C+0 HETATM 62 C UNK 0 12.630 -0.298 1.189 0.00 0.00 C+0 HETATM 63 C UNK 0 13.546 -0.792 0.103 0.00 0.00 C+0 HETATM 64 C UNK 0 13.044 -1.879 -0.761 0.00 0.00 C+0 HETATM 65 O UNK 0 14.772 -1.193 0.648 0.00 0.00 O+0 HETATM 66 C UNK 0 13.791 0.452 -0.767 0.00 0.00 C+0 HETATM 67 C UNK 0 14.668 0.179 -1.900 0.00 0.00 C+0 HETATM 68 C UNK 0 16.056 -0.200 -1.580 0.00 0.00 C+0 HETATM 69 C UNK 0 16.891 0.856 -0.860 0.00 0.00 C+0 HETATM 70 C UNK 0 18.249 0.163 -0.661 0.00 0.00 C+0 HETATM 71 O UNK 0 16.383 1.295 0.317 0.00 0.00 O+0 HETATM 72 C UNK 0 17.029 1.999 -1.826 0.00 0.00 C+0 HETATM 73 C UNK 0 17.805 3.171 -1.337 0.00 0.00 C+0 HETATM 74 C UNK 0 19.204 2.890 -0.990 0.00 0.00 C+0 HETATM 75 C UNK 0 19.693 3.136 0.196 0.00 0.00 C+0 HETATM 76 C UNK 0 21.138 2.824 0.485 0.00 0.00 C+0 HETATM 77 C UNK 0 18.895 3.723 1.278 0.00 0.00 C+0 HETATM 78 H UNK 0 -18.891 -0.127 -1.579 0.00 0.00 H+0 HETATM 79 H UNK 0 -19.523 1.180 -0.441 0.00 0.00 H+0 HETATM 80 H UNK 0 -18.547 1.470 -3.303 0.00 0.00 H+0 HETATM 81 H UNK 0 -21.054 3.530 -0.869 0.00 0.00 H+0 HETATM 82 H UNK 0 -21.039 4.376 -2.459 0.00 0.00 H+0 HETATM 83 H UNK 0 -21.333 2.575 -2.330 0.00 0.00 H+0 HETATM 84 H UNK 0 -19.564 4.495 -3.562 0.00 0.00 H+0 HETATM 85 H UNK 0 -18.942 3.103 -0.020 0.00 0.00 H+0 HETATM 86 H UNK 0 -18.943 4.791 -0.678 0.00 0.00 H+0 HETATM 87 H UNK 0 -16.656 4.301 -0.125 0.00 0.00 H+0 HETATM 88 H UNK 0 -16.773 4.375 -1.871 0.00 0.00 H+0 HETATM 89 H UNK 0 -16.548 1.888 -2.114 0.00 0.00 H+0 HETATM 90 H UNK 0 -16.654 2.994 1.370 0.00 0.00 H+0 HETATM 91 H UNK 0 -15.168 2.154 1.901 0.00 0.00 H+0 HETATM 92 H UNK 0 -15.065 3.574 0.810 0.00 0.00 H+0 HETATM 93 H UNK 0 -15.276 0.288 -1.518 0.00 0.00 H+0 HETATM 94 H UNK 0 -13.914 0.705 -0.486 0.00 0.00 H+0 HETATM 95 H UNK 0 -14.916 -1.510 -0.160 0.00 0.00 H+0 HETATM 96 H UNK 0 -16.531 -0.803 0.157 0.00 0.00 H+0 HETATM 97 H UNK 0 -15.875 0.045 2.330 0.00 0.00 H+0 HETATM 98 H UNK 0 -15.939 -1.873 3.255 0.00 0.00 H+0 HETATM 99 H UNK 0 -14.803 0.346 4.012 0.00 0.00 H+0 HETATM 100 H UNK 0 -13.068 -0.016 4.239 0.00 0.00 H+0 HETATM 101 H UNK 0 -14.284 -1.326 4.344 0.00 0.00 H+0 HETATM 102 H UNK 0 -12.434 0.442 1.309 0.00 0.00 H+0 HETATM 103 H UNK 0 -13.280 -2.228 1.010 0.00 0.00 H+0 HETATM 104 H UNK 0 -13.844 -2.706 2.600 0.00 0.00 H+0 HETATM 105 H UNK 0 -11.763 -2.232 3.712 0.00 0.00 H+0 HETATM 106 H UNK 0 -11.684 -3.375 2.399 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.583 -0.517 2.095 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.770 -1.900 2.761 0.00 0.00 H+0 HETATM 109 H UNK 0 -10.587 -1.667 -1.410 0.00 0.00 H+0 HETATM 110 H UNK 0 -11.763 -2.734 -0.675 0.00 0.00 H+0 HETATM 111 H UNK 0 -11.768 -0.926 -0.320 0.00 0.00 H+0 HETATM 112 H UNK 0 -10.092 -3.821 -0.265 0.00 0.00 H+0 HETATM 113 H UNK 0 -8.793 -1.480 -0.869 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.252 -0.221 0.261 0.00 0.00 H+0 HETATM 115 H UNK 0 -8.105 -0.980 2.099 0.00 0.00 H+0 HETATM 116 H UNK 0 -7.067 -0.543 0.784 0.00 0.00 H+0 HETATM 117 H UNK 0 -6.333 -2.353 2.276 0.00 0.00 H+0 HETATM 118 H UNK 0 -7.756 -3.314 1.969 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.584 -3.410 -1.261 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.749 -4.833 -0.210 0.00 0.00 H+0 HETATM 121 H UNK 0 -6.332 -4.753 -1.244 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.636 -5.330 0.680 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.165 -3.158 0.957 0.00 0.00 H+0 HETATM 124 H UNK 0 -4.505 -3.917 -0.583 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.095 -0.927 -0.200 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.208 -1.887 -1.675 0.00 0.00 H+0 HETATM 127 H UNK 0 -2.742 -1.497 0.089 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.785 -2.467 -1.432 0.00 0.00 H+0 HETATM 129 H UNK 0 -4.852 0.913 -1.515 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.972 0.691 -0.017 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.320 1.754 -1.402 0.00 0.00 H+0 HETATM 132 H UNK 0 -3.484 -1.474 -3.291 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.444 -1.004 -2.901 0.00 0.00 H+0 HETATM 134 H UNK 0 -1.775 0.717 -3.067 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.443 -0.879 -0.850 0.00 0.00 H+0 HETATM 136 H UNK 0 0.311 0.255 -1.963 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.747 1.030 0.188 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.036 2.148 -1.000 0.00 0.00 H+0 HETATM 139 H UNK 0 -0.388 -0.058 1.719 0.00 0.00 H+0 HETATM 140 H UNK 0 0.916 0.829 2.484 0.00 0.00 H+0 HETATM 141 H UNK 0 1.254 -0.355 1.083 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.237 2.224 1.589 0.00 0.00 H+0 HETATM 143 H UNK 0 1.668 1.696 -1.004 0.00 0.00 H+0 HETATM 144 H UNK 0 0.907 3.202 -0.553 0.00 0.00 H+0 HETATM 145 H UNK 0 2.113 3.602 1.383 0.00 0.00 H+0 HETATM 146 H UNK 0 3.131 3.488 -0.031 0.00 0.00 H+0 HETATM 147 H UNK 0 4.152 2.895 1.967 0.00 0.00 H+0 HETATM 148 H UNK 0 3.139 1.534 2.365 0.00 0.00 H+0 HETATM 149 H UNK 0 6.367 0.397 1.612 0.00 0.00 H+0 HETATM 150 H UNK 0 4.853 -0.151 2.547 0.00 0.00 H+0 HETATM 151 H UNK 0 5.521 1.550 2.678 0.00 0.00 H+0 HETATM 152 H UNK 0 5.578 2.712 0.495 0.00 0.00 H+0 HETATM 153 H UNK 0 3.150 -0.060 -0.397 0.00 0.00 H+0 HETATM 154 H UNK 0 3.599 -0.701 1.181 0.00 0.00 H+0 HETATM 155 H UNK 0 4.359 -1.933 -0.669 0.00 0.00 H+0 HETATM 156 H UNK 0 5.589 -1.452 0.477 0.00 0.00 H+0 HETATM 157 H UNK 0 6.094 0.503 -1.478 0.00 0.00 H+0 HETATM 158 H UNK 0 4.896 -0.406 -2.373 0.00 0.00 H+0 HETATM 159 H UNK 0 7.383 0.484 -3.196 0.00 0.00 H+0 HETATM 160 H UNK 0 7.934 -1.018 -3.987 0.00 0.00 H+0 HETATM 161 H UNK 0 6.162 -0.457 -4.100 0.00 0.00 H+0 HETATM 162 H UNK 0 5.856 -2.517 -3.547 0.00 0.00 H+0 HETATM 163 H UNK 0 8.525 -0.362 -1.656 0.00 0.00 H+0 HETATM 164 H UNK 0 8.800 -2.019 -2.167 0.00 0.00 H+0 HETATM 165 H UNK 0 7.734 -1.202 0.557 0.00 0.00 H+0 HETATM 166 H UNK 0 7.949 -2.903 0.047 0.00 0.00 H+0 HETATM 167 H UNK 0 9.966 -0.730 0.079 0.00 0.00 H+0 HETATM 168 H UNK 0 10.256 -2.377 -0.558 0.00 0.00 H+0 HETATM 169 H UNK 0 8.007 -1.785 2.498 0.00 0.00 H+0 HETATM 170 H UNK 0 9.075 -0.399 2.185 0.00 0.00 H+0 HETATM 171 H UNK 0 9.390 -1.483 3.569 0.00 0.00 H+0 HETATM 172 H UNK 0 8.456 -3.596 1.894 0.00 0.00 H+0 HETATM 173 H UNK 0 11.264 -2.752 3.236 0.00 0.00 H+0 HETATM 174 H UNK 0 11.894 -3.250 1.697 0.00 0.00 H+0 HETATM 175 H UNK 0 13.178 -1.627 2.683 0.00 0.00 H+0 HETATM 176 H UNK 0 11.873 -0.591 3.183 0.00 0.00 H+0 HETATM 177 H UNK 0 11.859 0.320 0.665 0.00 0.00 H+0 HETATM 178 H UNK 0 13.201 0.551 1.757 0.00 0.00 H+0 HETATM 179 H UNK 0 13.886 -2.240 -1.423 0.00 0.00 H+0 HETATM 180 H UNK 0 12.288 -1.424 -1.464 0.00 0.00 H+0 HETATM 181 H UNK 0 12.571 -2.737 -0.295 0.00 0.00 H+0 HETATM 182 H UNK 0 14.696 -1.863 1.350 0.00 0.00 H+0 HETATM 183 H UNK 0 14.129 1.223 -0.054 0.00 0.00 H+0 HETATM 184 H UNK 0 12.733 0.719 -1.115 0.00 0.00 H+0 HETATM 185 H UNK 0 14.619 1.034 -2.647 0.00 0.00 H+0 HETATM 186 H UNK 0 14.256 -0.673 -2.551 0.00 0.00 H+0 HETATM 187 H UNK 0 16.097 -1.187 -1.095 0.00 0.00 H+0 HETATM 188 H UNK 0 16.585 -0.413 -2.588 0.00 0.00 H+0 HETATM 189 H UNK 0 18.107 -0.966 -0.656 0.00 0.00 H+0 HETATM 190 H UNK 0 18.684 0.488 0.274 0.00 0.00 H+0 HETATM 191 H UNK 0 18.905 0.344 -1.524 0.00 0.00 H+0 HETATM 192 H UNK 0 16.206 2.244 0.316 0.00 0.00 H+0 HETATM 193 H UNK 0 15.993 2.356 -2.124 0.00 0.00 H+0 HETATM 194 H UNK 0 17.493 1.586 -2.766 0.00 0.00 H+0 HETATM 195 H UNK 0 17.741 3.989 -2.122 0.00 0.00 H+0 HETATM 196 H UNK 0 17.333 3.659 -0.448 0.00 0.00 H+0 HETATM 197 H UNK 0 19.845 2.470 -1.775 0.00 0.00 H+0 HETATM 198 H UNK 0 21.259 1.830 0.942 0.00 0.00 H+0 HETATM 199 H UNK 0 21.727 2.857 -0.445 0.00 0.00 H+0 HETATM 200 H UNK 0 21.504 3.608 1.192 0.00 0.00 H+0 HETATM 201 H UNK 0 19.518 3.949 2.172 0.00 0.00 H+0 HETATM 202 H UNK 0 18.079 3.056 1.552 0.00 0.00 H+0 HETATM 203 H UNK 0 18.439 4.682 0.893 0.00 0.00 H+0 CONECT 1 2 78 79 CONECT 2 1 3 80 CONECT 3 2 4 5 6 CONECT 4 3 81 82 83 CONECT 5 3 84 CONECT 6 3 7 85 86 CONECT 7 6 8 87 88 CONECT 8 7 9 89 CONECT 9 8 10 11 CONECT 10 9 90 91 92 CONECT 11 9 12 93 94 CONECT 12 11 13 95 96 CONECT 13 12 14 15 97 CONECT 14 13 98 CONECT 15 13 16 17 18 CONECT 16 15 99 100 101 CONECT 17 15 102 CONECT 18 15 19 103 104 CONECT 19 18 20 105 106 CONECT 20 19 21 107 108 CONECT 21 20 22 23 24 CONECT 22 21 109 110 111 CONECT 23 21 112 CONECT 24 21 25 113 114 CONECT 25 24 26 115 116 CONECT 26 25 27 117 118 CONECT 27 26 28 29 30 CONECT 28 27 119 120 121 CONECT 29 27 122 CONECT 30 27 31 123 124 CONECT 31 30 32 125 126 CONECT 32 31 33 127 128 CONECT 33 32 34 35 36 CONECT 34 33 129 130 131 CONECT 35 33 132 CONECT 36 33 37 133 134 CONECT 37 36 38 135 136 CONECT 38 37 39 137 138 CONECT 39 38 40 41 42 CONECT 40 39 139 140 141 CONECT 41 39 142 CONECT 42 39 43 143 144 CONECT 43 42 44 145 146 CONECT 44 43 45 147 148 CONECT 45 44 46 47 48 CONECT 46 45 149 150 151 CONECT 47 45 152 CONECT 48 45 49 153 154 CONECT 49 48 50 155 156 CONECT 50 49 51 157 158 CONECT 51 50 52 53 54 CONECT 52 51 159 160 161 CONECT 53 51 162 CONECT 54 51 55 163 164 CONECT 55 54 56 165 166 CONECT 56 55 57 167 168 CONECT 57 56 58 59 60 CONECT 58 57 169 170 171 CONECT 59 57 172 CONECT 60 57 61 173 174 CONECT 61 60 62 175 176 CONECT 62 61 63 177 178 CONECT 63 62 64 65 66 CONECT 64 63 179 180 181 CONECT 65 63 182 CONECT 66 63 67 183 184 CONECT 67 66 68 185 186 CONECT 68 67 69 187 188 CONECT 69 68 70 71 72 CONECT 70 69 189 190 191 CONECT 71 69 192 CONECT 72 69 73 193 194 CONECT 73 72 74 195 196 CONECT 74 73 75 197 CONECT 75 74 76 77 CONECT 76 75 198 199 200 CONECT 77 75 201 202 203 CONECT 78 1 CONECT 79 1 CONECT 80 2 CONECT 81 4 CONECT 82 4 CONECT 83 4 CONECT 84 5 CONECT 85 6 CONECT 86 6 CONECT 87 7 CONECT 88 7 CONECT 89 8 CONECT 90 10 CONECT 91 10 CONECT 92 10 CONECT 93 11 CONECT 94 11 CONECT 95 12 CONECT 96 12 CONECT 97 13 CONECT 98 14 CONECT 99 16 CONECT 100 16 CONECT 101 16 CONECT 102 17 CONECT 103 18 CONECT 104 18 CONECT 105 19 CONECT 106 19 CONECT 107 20 CONECT 108 20 CONECT 109 22 CONECT 110 22 CONECT 111 22 CONECT 112 23 CONECT 113 24 CONECT 114 24 CONECT 115 25 CONECT 116 25 CONECT 117 26 CONECT 118 26 CONECT 119 28 CONECT 120 28 CONECT 121 28 CONECT 122 29 CONECT 123 30 CONECT 124 30 CONECT 125 31 CONECT 126 31 CONECT 127 32 CONECT 128 32 CONECT 129 34 CONECT 130 34 CONECT 131 34 CONECT 132 35 CONECT 133 36 CONECT 134 36 CONECT 135 37 CONECT 136 37 CONECT 137 38 CONECT 138 38 CONECT 139 40 CONECT 140 40 CONECT 141 40 CONECT 142 41 CONECT 143 42 CONECT 144 42 CONECT 145 43 CONECT 146 43 CONECT 147 44 CONECT 148 44 CONECT 149 46 CONECT 150 46 CONECT 151 46 CONECT 152 47 CONECT 153 48 CONECT 154 48 CONECT 155 49 CONECT 156 49 CONECT 157 50 CONECT 158 50 CONECT 159 52 CONECT 160 52 CONECT 161 52 CONECT 162 53 CONECT 163 54 CONECT 164 54 CONECT 165 55 CONECT 166 55 CONECT 167 56 CONECT 168 56 CONECT 169 58 CONECT 170 58 CONECT 171 58 CONECT 172 59 CONECT 173 60 CONECT 174 60 CONECT 175 61 CONECT 176 61 CONECT 177 62 CONECT 178 62 CONECT 179 64 CONECT 180 64 CONECT 181 64 CONECT 182 65 CONECT 183 66 CONECT 184 66 CONECT 185 67 CONECT 186 67 CONECT 187 68 CONECT 188 68 CONECT 189 70 CONECT 190 70 CONECT 191 70 CONECT 192 71 CONECT 193 72 CONECT 194 72 CONECT 195 73 CONECT 196 73 CONECT 197 74 CONECT 198 76 CONECT 199 76 CONECT 200 76 CONECT 201 77 CONECT 202 77 CONECT 203 77 MASTER 0 0 0 0 0 0 0 0 203 0 404 0 END SMILES for NP0001829 (Hypsiziprenol-AA13)[H]O[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])=C([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([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 NP0001829 (Hypsiziprenol-AA13)InChI=1S/C65H126O12/c1-16-55(5,67)32-18-29-53(4)30-31-54(66)65(15,77)51-27-50-64(14,76)49-26-48-63(13,75)47-25-46-62(12,74)45-24-44-61(11,73)43-23-42-60(10,72)41-22-40-59(9,71)39-21-38-58(8,70)37-20-36-57(7,69)35-19-34-56(6,68)33-17-28-52(2)3/h16,28-29,54,66-77H,1,17-27,30-51H2,2-15H3/b53-29+/t54-,55+,56-,57-,58+,59-,60-,61-,62-,63-,64-,65-/m1/s1 3D Structure for NP0001829 (Hypsiziprenol-AA13) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C65H126O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1099.7110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1098.92493 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,6E,10R,11R,15R,19R,23R,27R,31S,35S,39R,43S,47S)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,6E,10R,11R,15R,19R,23R,27R,31S,35S,39R,43S,47S)-3,7,11,15,19,23,27,31,35,39,43,47,51-tridecamethyldopentaconta-1,6,50-triene-3,10,11,15,19,23,27,31,35,39,43,47-dodecol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C65H126O12/c1-16-55(5,67)32-18-29-53(4)30-31-54(66)65(15,77)51-27-50-64(14,76)49-26-48-63(13,75)47-25-46-62(12,74)45-24-44-61(11,73)43-23-42-60(10,72)41-22-40-59(9,71)39-21-38-58(8,70)37-20-36-57(7,69)35-19-34-56(6,68)33-17-28-52(2)3/h16,28-29,54,66-77H,1,17-27,30-51H2,2-15H3/b53-29+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BHOKARMPSWNIEZ-JHYFMFTFSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Polyterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Polyterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA004958 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 8829107 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 10653751 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
