Showing NP-Card for Hypsiziprenol-A11 (NP0001822)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-10-21 16:45:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:22 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0001822 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Hypsiziprenol-A11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | (6E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-1,6,42-triene-3,11,15,19,23,27,31,35,39-nonol belongs to the class of organic compounds known as polyterpenoids. These are terpenoids consisting of more than eight isoprene units. Hypsiziprenol-A11 is found in Hypsizygus marmoreus. It was first documented in 1999 (PMID: 10563937). Based on a literature review very few articles have been published on (6E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-1,6,42-triene-3,11,15,19,23,27,31,35,39-nonol. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0001822 (Hypsiziprenol-A11)
Mrv1652307012117063D
170169 0 0 0 0 999 V2000
-12.4119 -3.4850 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3542 -2.5553 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0866 -1.9624 2.1125 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4819 -2.6231 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4148 -2.2582 3.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3319 -0.5028 1.9569 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1010 0.3489 1.8306 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3447 -0.0670 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0917 -0.4403 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3840 -0.4657 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2932 -0.8070 -0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1275 -0.5445 -1.7934 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4050 0.8582 -2.1068 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3844 1.7058 -2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1211 1.0611 -4.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8778 2.9628 -3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0125 1.8128 -2.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1958 2.7927 -2.9261 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8278 3.1059 -2.5235 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7895 2.0676 -2.4745 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5717 1.3040 -3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 2.8528 -2.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 1.2953 -1.2245 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5585 0.2660 -1.3283 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3855 -0.4718 -0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2630 -1.4465 -0.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3742 -2.4633 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5612 -2.2445 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 -0.9404 0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3584 0.1266 -0.5702 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0246 0.5946 -0.3263 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1805 -0.2787 -0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2924 -1.5294 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 -0.5984 -1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 0.5153 -0.2355 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6374 1.7249 -1.0752 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9053 2.4825 -0.9517 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1847 2.9486 0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9141 3.8155 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 1.9499 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2696 3.9639 0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5948 3.8163 0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7064 2.9408 0.2976 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2569 2.8584 1.6756 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5658 2.0899 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4571 4.1109 2.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 2.1227 2.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9282 0.7325 2.3030 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9879 -0.3046 2.3350 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3737 -1.7011 2.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7097 -1.7575 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 -1.8658 3.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4148 -2.7326 2.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6292 -2.6034 1.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5911 -3.6921 1.6619 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8384 -3.7777 0.8948 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5214 -5.0911 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6217 -4.1078 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8585 -2.7126 0.9727 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4988 -1.3247 0.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9572 -1.2175 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5018 -0.4400 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9360 -0.3457 -3.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6940 0.3627 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8882 -3.9083 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2126 -3.7861 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.5312 -2.3006 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.3910 -3.6770 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.9356 -2.5815 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1582 -2.0736 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9423 -1.9490 4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
-15.0042 -0.3506 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.9431 -0.1817 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4801 0.1640 2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3655 1.4271 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9081 -0.0724 -0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4776 0.5644 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9008 -1.1778 2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3181 -0.6797 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
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-9.3868 -0.2309 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7283 1.4735 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.5473 3.2955 -3.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.5066 0.8108 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7567 3.7857 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2731 2.4278 -3.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4182 3.9741 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8705 3.6070 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2562 0.4585 -3.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6378 2.0426 -4.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5250 0.8909 -3.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 3.1876 -3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 1.9832 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6131 0.8082 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 0.7274 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9074 -0.4247 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 0.2850 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3384 -0.9796 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 -3.5235 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2940 -2.2946 -1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5211 -2.3663 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8116 -2.9117 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -0.5993 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -1.8118 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1113 1.0130 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 1.5309 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8375 -1.3809 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 -2.3813 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.7027 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -1.4993 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 0.8078 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -0.1531 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 2.4667 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 1.4365 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 3.3854 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 1.8259 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6104 4.3395 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 3.1488 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 4.5625 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 2.1369 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 4.3421 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 4.9441 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5192 3.8634 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0587 4.9240 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 3.2566 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4679 1.8780 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8365 1.5736 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6463 1.5903 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4016 2.9019 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8155 4.7673 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8398 2.1761 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3826 2.7291 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 0.7311 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 0.4291 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7500 -0.1374 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4580 -0.3477 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 -1.4729 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7719 -2.8304 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2442 -1.1782 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 -2.7985 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8040 -2.6099 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0675 -3.7650 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9820 -1.5980 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1959 -2.8235 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8645 -3.6412 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0897 -4.7075 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4849 -5.2336 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6398 -4.8729 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7876 -5.8801 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3782 -4.6439 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3918 -2.6929 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6991 -3.0211 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9536 -0.7079 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5430 -0.7796 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0669 -1.7974 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9817 -0.9501 -3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.4640 0.9698 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6051 -0.2402 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D MOL for NP0001822 (Hypsiziprenol-A11)
RDKit 3D
170169 0 0 0 0 0 0 0 0999 V2000
-12.4119 -3.4850 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3542 -2.5553 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0866 -1.9624 2.1125 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4819 -2.6231 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4148 -2.2582 3.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3319 -0.5028 1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1010 0.3489 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3447 -0.0670 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0917 -0.4403 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3840 -0.4657 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2932 -0.8070 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1275 -0.5445 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4050 0.8582 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3844 1.7058 -2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1211 1.0611 -4.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8778 2.9628 -3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0125 1.8128 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1958 2.7927 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8278 3.1059 -2.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7895 2.0676 -2.4745 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5717 1.3040 -3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5173 2.8528 -2.4369 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 1.2953 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2630 -1.4465 -0.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3742 -2.4633 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5612 -2.2445 1.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8861 -0.9404 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3584 0.1266 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.1805 -0.2787 -0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2924 -1.5294 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 -0.5984 -1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 0.5153 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 1.7249 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 2.4825 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 2.9486 0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9141 3.8155 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 1.9499 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2696 3.9639 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5948 3.8163 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7064 2.9408 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2569 2.8584 1.6756 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5658 2.0899 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4571 4.1109 2.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 2.1227 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9282 0.7325 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9879 -0.3046 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3737 -1.7011 2.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7097 -1.7575 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 -1.8658 3.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4148 -2.7326 2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.5911 -3.6921 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.5214 -5.0911 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
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12.8585 -2.7126 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.9572 -1.2175 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5018 -0.4400 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.6940 0.3627 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.3171 0.8078 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.5010 1.4365 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 3.3854 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.6104 4.3395 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 3.1488 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 4.5625 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 2.1369 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 4.3421 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 4.9441 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5192 3.8634 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0587 4.9240 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 3.2566 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4679 1.8780 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8365 1.5736 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6463 1.5903 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4016 2.9019 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8155 4.7673 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8398 2.1761 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3826 2.7291 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 0.7311 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 0.4291 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7500 -0.1374 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.3918 -2.6929 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
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14.6051 -0.2402 -1.2123 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 1
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
14 15 1 0
14 16 1 6
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 1
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 1
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 6
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 1
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 1
44 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 1
50 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 6
56 59 1 0
59 60 1 0
60 61 1 0
61 62 2 3
62 63 1 0
62 64 1 0
1 65 1 0
1 66 1 0
2 67 1 0
4 68 1 0
4 69 1 0
4 70 1 0
5 71 1 0
6 72 1 0
6 73 1 0
7 74 1 0
7 75 1 0
8 76 1 0
10 77 1 0
10 78 1 0
10 79 1 0
11 80 1 0
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12 82 1 0
12 83 1 0
13 84 1 0
13 85 1 0
15 86 1 0
15 87 1 0
15 88 1 0
16 89 1 0
17 90 1 0
17 91 1 0
18 92 1 0
18 93 1 0
19 94 1 0
19 95 1 0
21 96 1 0
21 97 1 0
21 98 1 0
22 99 1 0
23100 1 0
23101 1 0
24102 1 0
24103 1 0
25104 1 0
25105 1 0
27106 1 0
27107 1 0
27108 1 0
28109 1 0
29110 1 0
29111 1 0
30112 1 0
30113 1 0
31114 1 0
31115 1 0
33116 1 0
33117 1 0
33118 1 0
34119 1 0
35120 1 0
35121 1 0
36122 1 0
36123 1 0
37124 1 0
37125 1 0
39126 1 0
39127 1 0
39128 1 0
40129 1 0
41130 1 0
41131 1 0
42132 1 0
42133 1 0
43134 1 0
43135 1 0
45136 1 0
45137 1 0
45138 1 0
46139 1 0
47140 1 0
47141 1 0
48142 1 0
48143 1 0
49144 1 0
49145 1 0
51146 1 0
51147 1 0
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52149 1 0
53150 1 0
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54152 1 0
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55154 1 0
55155 1 0
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58159 1 0
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60162 1 0
60163 1 0
61164 1 0
63165 1 0
63166 1 0
63167 1 0
64168 1 0
64169 1 0
64170 1 0
M END
3D SDF for NP0001822 (Hypsiziprenol-A11)
Mrv1652307012117063D
170169 0 0 0 0 999 V2000
-12.4119 -3.4850 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3542 -2.5553 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0866 -1.9624 2.1125 C 0 0 1 0 0 0 0 0 0 0 0 0
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-14.3319 -0.5028 1.9569 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.1010 0.3489 1.8306 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.3447 -0.0670 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0917 -0.4403 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3840 -0.4657 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2932 -0.8070 -0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.1275 -0.5445 -1.7934 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.4050 0.8582 -2.1068 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.3844 1.7058 -2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1211 1.0611 -4.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8778 2.9628 -3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0125 1.8128 -2.1109 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1958 2.7927 -2.9261 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8278 3.1059 -2.5235 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7895 2.0676 -2.4745 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5717 1.3040 -3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.6374 1.7249 -1.0752 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9053 2.4825 -0.9517 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1847 2.9486 0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9141 3.8155 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 1.9499 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2696 3.9639 0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5948 3.8163 0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0
7.7064 2.9408 0.2976 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2569 2.8584 1.6756 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5658 2.0899 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4571 4.1109 2.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 2.1227 2.6043 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9282 0.7325 2.3030 C 0 0 2 0 0 0 0 0 0 0 0 0
7.9879 -0.3046 2.3350 C 0 0 1 0 0 0 0 0 0 0 0 0
7.3737 -1.7011 2.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7097 -1.7575 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 -1.8658 3.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4148 -2.7326 2.2913 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6292 -2.6034 1.3731 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5911 -3.6921 1.6619 C 0 0 1 0 0 0 0 0 0 0 0 0
11.8384 -3.7777 0.8948 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5214 -5.0911 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6217 -4.1078 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8585 -2.7126 0.9727 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4988 -1.3247 0.5847 C 0 0 1 0 0 0 0 0 0 0 0 0
11.9572 -1.2175 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5018 -0.4400 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9360 -0.3457 -3.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6940 0.3627 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8882 -3.9083 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.9431 -0.1817 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.8375 -1.3809 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.4155 -1.7027 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -1.4993 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 0.8078 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -0.1531 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 2.4667 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 1.4365 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 3.3854 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 1.8259 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6104 4.3395 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 3.1488 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 4.5625 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 2.1369 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 4.3421 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 4.9441 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5192 3.8634 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0587 4.9240 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 3.2566 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4679 1.8780 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8365 1.5736 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6463 1.5903 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4016 2.9019 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8155 4.7673 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8398 2.1761 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3826 2.7291 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 0.7311 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 0.4291 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7500 -0.1374 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4580 -0.3477 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 -1.4729 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7719 -2.8304 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2442 -1.1782 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 -2.7985 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8040 -2.6099 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0675 -3.7650 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9820 -1.5980 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1959 -2.8235 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8645 -3.6412 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0897 -4.7075 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4849 -5.2336 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6398 -4.8729 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.3782 -4.6439 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3918 -2.6929 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6991 -3.0211 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9536 -0.7079 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5430 -0.7796 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0669 -1.7974 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9817 -0.9501 -3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6233 0.6964 -3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.9304 1.0930 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4640 0.9698 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6051 -0.2402 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 3 0 0 0
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55 56 1 0 0 0 0
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62 63 1 0 0 0 0
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1 65 1 0 0 0 0
1 66 1 0 0 0 0
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17 91 1 0 0 0 0
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18 93 1 0 0 0 0
19 94 1 0 0 0 0
19 95 1 0 0 0 0
21 96 1 0 0 0 0
21 97 1 0 0 0 0
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22 99 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 0 0 0 0
24103 1 0 0 0 0
25104 1 0 0 0 0
25105 1 0 0 0 0
27106 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 0 0 0 0
29110 1 0 0 0 0
29111 1 0 0 0 0
30112 1 0 0 0 0
30113 1 0 0 0 0
31114 1 0 0 0 0
31115 1 0 0 0 0
33116 1 0 0 0 0
33117 1 0 0 0 0
33118 1 0 0 0 0
34119 1 0 0 0 0
35120 1 0 0 0 0
35121 1 0 0 0 0
36122 1 0 0 0 0
36123 1 0 0 0 0
37124 1 0 0 0 0
37125 1 0 0 0 0
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51147 1 0 0 0 0
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60162 1 0 0 0 0
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64168 1 0 0 0 0
64169 1 0 0 0 0
64170 1 0 0 0 0
M END
> <DATABASE_ID>
NP0001822
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/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/C55H106O9/c1-14-47(5,56)28-16-26-46(4)27-17-30-49(7,58)32-19-34-51(9,60)36-21-38-53(11,62)40-23-42-55(13,64)44-24-43-54(12,63)41-22-39-52(10,61)37-20-35-50(8,59)33-18-31-48(6,57)29-15-25-45(2)3/h14,25-26,56-64H,1,15-24,27-44H2,2-13H3/b46-26+/t47-,48+,49-,50-,51-,52+,53+,54+,55-/m1/s1
> <INCHI_KEY>
FAJPFZFWNVGGLQ-WUWMGIGGSA-N
> <FORMULA>
C55H106O9
> <MOLECULAR_WEIGHT>
911.444
> <EXACT_MASS>
910.783684993
> <JCHEM_ACCEPTOR_COUNT>
9
> <JCHEM_ATOM_COUNT>
170
> <JCHEM_AVERAGE_POLARIZABILITY>
112.3172836617153
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6E,11R,15R,19S,23R,27R,31R,35S,39R)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-1,6,42-triene-3,11,15,19,23,27,31,35,39-nonol
> <ALOGPS_LOGP>
5.36
> <JCHEM_LOGP>
9.684269138333333
> <ALOGPS_LOGS>
-5.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
19.302362233319695
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.302362233146667
> <JCHEM_PKA_STRONGEST_BASIC>
-0.004374029576500127
> <JCHEM_POLAR_SURFACE_AREA>
182.07
> <JCHEM_REFRACTIVITY>
271.70279999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.15e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6E,11R,15R,19S,23R,27R,31R,35S,39R)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-1,6,42-triene-3,11,15,19,23,27,31,35,39-nonol
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0001822 (Hypsiziprenol-A11)
RDKit 3D
170169 0 0 0 0 0 0 0 0999 V2000
-12.4119 -3.4850 1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.3542 -2.5553 0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0866 -1.9624 2.1125 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.4819 -2.6231 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.4148 -2.2582 3.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.3319 -0.5028 1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1010 0.3489 1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.0917 -0.4403 0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3840 -0.4657 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.4050 0.8582 -2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3844 1.7058 -2.7675 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1211 1.0611 -4.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8778 2.9628 -3.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0125 1.8128 -2.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
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-6.8278 3.1059 -2.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.5717 1.3040 -3.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6922 1.2953 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5585 0.2660 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0246 0.5946 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -0.2787 -0.5352 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2924 -1.5294 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 -0.5984 -1.9210 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4760 0.5153 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6374 1.7249 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9053 2.4825 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1847 2.9486 0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9141 3.8155 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 1.9499 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2696 3.9639 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5948 3.8163 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7064 2.9408 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2569 2.8584 1.6756 C 0 0 1 0 0 0 0 0 0 0 0 0
9.5658 2.0899 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4571 4.1109 2.2308 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2995 2.1227 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9282 0.7325 2.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9879 -0.3046 2.3350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3737 -1.7011 2.0682 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7097 -1.7575 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3766 -1.8658 3.0370 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4148 -2.7326 2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6292 -2.6034 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5911 -3.6921 1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8384 -3.7777 0.8948 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5214 -5.0911 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6217 -4.1078 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8585 -2.7126 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4988 -1.3247 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9572 -1.2175 -0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5018 -0.4400 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9360 -0.3457 -3.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6940 0.3627 -1.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8882 -3.9083 0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
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-14.9431 -0.1817 2.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
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-13.3655 1.4271 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5250 0.8909 -3.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3931 3.1876 -3.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3370 1.9832 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6131 0.8082 -0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6548 0.7274 -1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9074 -0.4247 -2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1113 1.0130 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2053 1.5309 -0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8375 -1.3809 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9246 -2.3813 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.7027 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7721 -1.4993 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3171 0.8078 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -0.1531 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 2.4667 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5010 1.4365 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8215 3.3854 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7199 1.8259 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6104 4.3395 -0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 3.1488 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2153 4.5625 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9470 2.1369 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2676 4.3421 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8282 4.9441 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5192 3.8634 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0587 4.9240 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5857 3.2566 -0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4679 1.8780 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8365 1.5736 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6463 1.5903 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4016 2.9019 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8155 4.7673 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8398 2.1761 3.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3826 2.7291 2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4424 0.7311 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0461 0.4291 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7500 -0.1374 1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4580 -0.3477 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 -1.4729 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7719 -2.8304 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2442 -1.1782 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 -2.7985 3.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8040 -2.6099 3.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0675 -3.7650 2.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9820 -1.5980 1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1959 -2.8235 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8645 -3.6412 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0897 -4.7075 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4849 -5.2336 0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6398 -4.8729 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7876 -5.8801 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3782 -4.6439 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
13.3918 -2.6929 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6991 -3.0211 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9536 -0.7079 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5430 -0.7796 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0669 -1.7974 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9817 -0.9501 -3.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6233 0.6964 -3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6126 -0.7853 -3.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9304 1.0930 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4640 0.9698 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6051 -0.2402 -1.2123 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 1
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
14 15 1 0
14 16 1 6
14 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 1
20 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
26 28 1 1
26 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
32 34 1 6
32 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 39 1 0
38 40 1 1
38 41 1 0
41 42 1 0
42 43 1 0
43 44 1 0
44 45 1 0
44 46 1 1
44 47 1 0
47 48 1 0
48 49 1 0
49 50 1 0
50 51 1 0
50 52 1 1
50 53 1 0
53 54 1 0
54 55 1 0
55 56 1 0
56 57 1 0
56 58 1 6
56 59 1 0
59 60 1 0
60 61 1 0
61 62 2 3
62 63 1 0
62 64 1 0
1 65 1 0
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2 67 1 0
4 68 1 0
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12 83 1 0
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13 85 1 0
15 86 1 0
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16 89 1 0
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18 92 1 0
18 93 1 0
19 94 1 0
19 95 1 0
21 96 1 0
21 97 1 0
21 98 1 0
22 99 1 0
23100 1 0
23101 1 0
24102 1 0
24103 1 0
25104 1 0
25105 1 0
27106 1 0
27107 1 0
27108 1 0
28109 1 0
29110 1 0
29111 1 0
30112 1 0
30113 1 0
31114 1 0
31115 1 0
33116 1 0
33117 1 0
33118 1 0
34119 1 0
35120 1 0
35121 1 0
36122 1 0
36123 1 0
37124 1 0
37125 1 0
39126 1 0
39127 1 0
39128 1 0
40129 1 0
41130 1 0
41131 1 0
42132 1 0
42133 1 0
43134 1 0
43135 1 0
45136 1 0
45137 1 0
45138 1 0
46139 1 0
47140 1 0
47141 1 0
48142 1 0
48143 1 0
49144 1 0
49145 1 0
51146 1 0
51147 1 0
51148 1 0
52149 1 0
53150 1 0
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60162 1 0
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61164 1 0
63165 1 0
63166 1 0
63167 1 0
64168 1 0
64169 1 0
64170 1 0
M END
PDB for NP0001822 (Hypsiziprenol-A11)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 -12.412 -3.485 1.240 0.00 0.00 C+0 HETATM 2 C UNK 0 -13.354 -2.555 1.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -14.087 -1.962 2.112 0.00 0.00 C+0 HETATM 4 C UNK 0 -15.482 -2.623 2.178 0.00 0.00 C+0 HETATM 5 O UNK 0 -13.415 -2.258 3.309 0.00 0.00 O+0 HETATM 6 C UNK 0 -14.332 -0.503 1.957 0.00 0.00 C+0 HETATM 7 C UNK 0 -13.101 0.349 1.831 0.00 0.00 C+0 HETATM 8 C UNK 0 -12.345 -0.067 0.588 0.00 0.00 C+0 HETATM 9 C UNK 0 -11.092 -0.440 0.641 0.00 0.00 C+0 HETATM 10 C UNK 0 -10.384 -0.466 1.945 0.00 0.00 C+0 HETATM 11 C UNK 0 -10.293 -0.807 -0.604 0.00 0.00 C+0 HETATM 12 C UNK 0 -11.127 -0.545 -1.793 0.00 0.00 C+0 HETATM 13 C UNK 0 -11.405 0.858 -2.107 0.00 0.00 C+0 HETATM 14 C UNK 0 -10.384 1.706 -2.768 0.00 0.00 C+0 HETATM 15 C UNK 0 -10.121 1.061 -4.177 0.00 0.00 C+0 HETATM 16 O UNK 0 -10.878 2.963 -3.024 0.00 0.00 O+0 HETATM 17 C UNK 0 -9.012 1.813 -2.111 0.00 0.00 C+0 HETATM 18 C UNK 0 -8.196 2.793 -2.926 0.00 0.00 C+0 HETATM 19 C UNK 0 -6.828 3.106 -2.523 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.790 2.068 -2.474 0.00 0.00 C+0 HETATM 21 C UNK 0 -5.572 1.304 -3.764 0.00 0.00 C+0 HETATM 22 O UNK 0 -4.517 2.853 -2.437 0.00 0.00 O+0 HETATM 23 C UNK 0 -5.692 1.295 -1.224 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.559 0.266 -1.328 0.00 0.00 C+0 HETATM 25 C UNK 0 -4.386 -0.472 -0.053 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.263 -1.446 -0.034 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.374 -2.463 -1.114 0.00 0.00 C+0 HETATM 28 O UNK 0 -3.561 -2.244 1.176 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.886 -0.940 0.283 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.358 0.127 -0.570 0.00 0.00 C+0 HETATM 31 C UNK 0 0.025 0.595 -0.326 0.00 0.00 C+0 HETATM 32 C UNK 0 1.181 -0.279 -0.535 0.00 0.00 C+0 HETATM 33 C UNK 0 1.292 -1.529 0.279 0.00 0.00 C+0 HETATM 34 O UNK 0 1.340 -0.598 -1.921 0.00 0.00 O+0 HETATM 35 C UNK 0 2.476 0.515 -0.236 0.00 0.00 C+0 HETATM 36 C UNK 0 2.637 1.725 -1.075 0.00 0.00 C+0 HETATM 37 C UNK 0 3.905 2.482 -0.952 0.00 0.00 C+0 HETATM 38 C UNK 0 4.185 2.949 0.439 0.00 0.00 C+0 HETATM 39 C UNK 0 2.914 3.816 0.808 0.00 0.00 C+0 HETATM 40 O UNK 0 4.201 1.950 1.342 0.00 0.00 O+0 HETATM 41 C UNK 0 5.270 3.964 0.498 0.00 0.00 C+0 HETATM 42 C UNK 0 6.595 3.816 0.010 0.00 0.00 C+0 HETATM 43 C UNK 0 7.706 2.941 0.298 0.00 0.00 C+0 HETATM 44 C UNK 0 8.257 2.858 1.676 0.00 0.00 C+0 HETATM 45 C UNK 0 9.566 2.090 1.765 0.00 0.00 C+0 HETATM 46 O UNK 0 8.457 4.111 2.231 0.00 0.00 O+0 HETATM 47 C UNK 0 7.300 2.123 2.604 0.00 0.00 C+0 HETATM 48 C UNK 0 6.928 0.733 2.303 0.00 0.00 C+0 HETATM 49 C UNK 0 7.988 -0.305 2.335 0.00 0.00 C+0 HETATM 50 C UNK 0 7.374 -1.701 2.068 0.00 0.00 C+0 HETATM 51 C UNK 0 6.710 -1.758 0.725 0.00 0.00 C+0 HETATM 52 O UNK 0 6.377 -1.866 3.037 0.00 0.00 O+0 HETATM 53 C UNK 0 8.415 -2.733 2.291 0.00 0.00 C+0 HETATM 54 C UNK 0 9.629 -2.603 1.373 0.00 0.00 C+0 HETATM 55 C UNK 0 10.591 -3.692 1.662 0.00 0.00 C+0 HETATM 56 C UNK 0 11.838 -3.778 0.895 0.00 0.00 C+0 HETATM 57 C UNK 0 12.521 -5.091 1.456 0.00 0.00 C+0 HETATM 58 O UNK 0 11.622 -4.108 -0.459 0.00 0.00 O+0 HETATM 59 C UNK 0 12.858 -2.713 0.973 0.00 0.00 C+0 HETATM 60 C UNK 0 12.499 -1.325 0.585 0.00 0.00 C+0 HETATM 61 C UNK 0 11.957 -1.218 -0.777 0.00 0.00 C+0 HETATM 62 C UNK 0 12.502 -0.440 -1.688 0.00 0.00 C+0 HETATM 63 C UNK 0 11.936 -0.346 -3.068 0.00 0.00 C+0 HETATM 64 C UNK 0 13.694 0.363 -1.345 0.00 0.00 C+0 HETATM 65 H UNK 0 -11.888 -3.908 0.411 0.00 0.00 H+0 HETATM 66 H UNK 0 -12.213 -3.786 2.268 0.00 0.00 H+0 HETATM 67 H UNK 0 -13.531 -2.301 -0.032 0.00 0.00 H+0 HETATM 68 H UNK 0 -15.391 -3.677 2.468 0.00 0.00 H+0 HETATM 69 H UNK 0 -15.936 -2.582 1.146 0.00 0.00 H+0 HETATM 70 H UNK 0 -16.158 -2.074 2.838 0.00 0.00 H+0 HETATM 71 H UNK 0 -13.942 -1.949 4.091 0.00 0.00 H+0 HETATM 72 H UNK 0 -15.004 -0.351 1.075 0.00 0.00 H+0 HETATM 73 H UNK 0 -14.943 -0.182 2.838 0.00 0.00 H+0 HETATM 74 H UNK 0 -12.480 0.164 2.730 0.00 0.00 H+0 HETATM 75 H UNK 0 -13.366 1.427 1.767 0.00 0.00 H+0 HETATM 76 H UNK 0 -12.908 -0.072 -0.365 0.00 0.00 H+0 HETATM 77 H UNK 0 -10.478 0.564 2.359 0.00 0.00 H+0 HETATM 78 H UNK 0 -10.901 -1.178 2.611 0.00 0.00 H+0 HETATM 79 H UNK 0 -9.318 -0.680 1.819 0.00 0.00 H+0 HETATM 80 H UNK 0 -10.090 -1.926 -0.571 0.00 0.00 H+0 HETATM 81 H UNK 0 -9.387 -0.231 -0.547 0.00 0.00 H+0 HETATM 82 H UNK 0 -12.088 -1.142 -1.765 0.00 0.00 H+0 HETATM 83 H UNK 0 -10.566 -1.040 -2.671 0.00 0.00 H+0 HETATM 84 H UNK 0 -12.330 0.918 -2.773 0.00 0.00 H+0 HETATM 85 H UNK 0 -11.728 1.474 -1.204 0.00 0.00 H+0 HETATM 86 H UNK 0 -9.978 1.889 -4.886 0.00 0.00 H+0 HETATM 87 H UNK 0 -9.203 0.477 -4.110 0.00 0.00 H+0 HETATM 88 H UNK 0 -11.030 0.524 -4.451 0.00 0.00 H+0 HETATM 89 H UNK 0 -10.547 3.296 -3.914 0.00 0.00 H+0 HETATM 90 H UNK 0 -9.121 2.118 -1.088 0.00 0.00 H+0 HETATM 91 H UNK 0 -8.507 0.811 -2.160 0.00 0.00 H+0 HETATM 92 H UNK 0 -8.757 3.786 -2.983 0.00 0.00 H+0 HETATM 93 H UNK 0 -8.273 2.428 -3.990 0.00 0.00 H+0 HETATM 94 H UNK 0 -6.418 3.974 -3.138 0.00 0.00 H+0 HETATM 95 H UNK 0 -6.870 3.607 -1.485 0.00 0.00 H+0 HETATM 96 H UNK 0 -6.256 0.459 -3.889 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.638 2.043 -4.588 0.00 0.00 H+0 HETATM 98 H UNK 0 -4.525 0.891 -3.755 0.00 0.00 H+0 HETATM 99 H UNK 0 -4.393 3.188 -3.380 0.00 0.00 H+0 HETATM 100 H UNK 0 -5.337 1.983 -0.397 0.00 0.00 H+0 HETATM 101 H UNK 0 -6.613 0.808 -0.900 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.655 0.727 -1.700 0.00 0.00 H+0 HETATM 103 H UNK 0 -4.907 -0.425 -2.160 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.220 0.285 0.773 0.00 0.00 H+0 HETATM 105 H UNK 0 -5.338 -0.980 0.279 0.00 0.00 H+0 HETATM 106 H UNK 0 -3.421 -3.523 -0.745 0.00 0.00 H+0 HETATM 107 H UNK 0 -4.294 -2.295 -1.712 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.521 -2.366 -1.855 0.00 0.00 H+0 HETATM 109 H UNK 0 -2.812 -2.912 1.199 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.851 -0.599 1.349 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.171 -1.812 0.269 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.451 -0.066 -1.669 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.982 1.097 -0.406 0.00 0.00 H+0 HETATM 114 H UNK 0 0.111 1.013 0.736 0.00 0.00 H+0 HETATM 115 H UNK 0 0.205 1.531 -0.937 0.00 0.00 H+0 HETATM 116 H UNK 0 0.838 -1.381 1.259 0.00 0.00 H+0 HETATM 117 H UNK 0 0.925 -2.381 -0.318 0.00 0.00 H+0 HETATM 118 H UNK 0 2.416 -1.703 0.479 0.00 0.00 H+0 HETATM 119 H UNK 0 1.772 -1.499 -1.988 0.00 0.00 H+0 HETATM 120 H UNK 0 2.317 0.808 0.848 0.00 0.00 H+0 HETATM 121 H UNK 0 3.335 -0.153 -0.275 0.00 0.00 H+0 HETATM 122 H UNK 0 1.794 2.467 -0.920 0.00 0.00 H+0 HETATM 123 H UNK 0 2.501 1.437 -2.161 0.00 0.00 H+0 HETATM 124 H UNK 0 3.821 3.385 -1.598 0.00 0.00 H+0 HETATM 125 H UNK 0 4.720 1.826 -1.343 0.00 0.00 H+0 HETATM 126 H UNK 0 2.610 4.340 -0.103 0.00 0.00 H+0 HETATM 127 H UNK 0 2.178 3.149 1.263 0.00 0.00 H+0 HETATM 128 H UNK 0 3.215 4.563 1.565 0.00 0.00 H+0 HETATM 129 H UNK 0 3.947 2.137 2.256 0.00 0.00 H+0 HETATM 130 H UNK 0 5.268 4.342 1.579 0.00 0.00 H+0 HETATM 131 H UNK 0 4.828 4.944 -0.005 0.00 0.00 H+0 HETATM 132 H UNK 0 6.519 3.863 -1.196 0.00 0.00 H+0 HETATM 133 H UNK 0 7.059 4.924 0.078 0.00 0.00 H+0 HETATM 134 H UNK 0 8.586 3.257 -0.376 0.00 0.00 H+0 HETATM 135 H UNK 0 7.468 1.878 -0.049 0.00 0.00 H+0 HETATM 136 H UNK 0 9.836 1.574 0.854 0.00 0.00 H+0 HETATM 137 H UNK 0 9.646 1.590 2.729 0.00 0.00 H+0 HETATM 138 H UNK 0 10.402 2.902 1.856 0.00 0.00 H+0 HETATM 139 H UNK 0 8.816 4.767 1.599 0.00 0.00 H+0 HETATM 140 H UNK 0 7.840 2.176 3.622 0.00 0.00 H+0 HETATM 141 H UNK 0 6.383 2.729 2.823 0.00 0.00 H+0 HETATM 142 H UNK 0 6.442 0.731 1.266 0.00 0.00 H+0 HETATM 143 H UNK 0 6.046 0.429 2.954 0.00 0.00 H+0 HETATM 144 H UNK 0 8.750 -0.137 1.567 0.00 0.00 H+0 HETATM 145 H UNK 0 8.458 -0.348 3.322 0.00 0.00 H+0 HETATM 146 H UNK 0 5.640 -1.473 0.803 0.00 0.00 H+0 HETATM 147 H UNK 0 6.772 -2.830 0.382 0.00 0.00 H+0 HETATM 148 H UNK 0 7.244 -1.178 -0.048 0.00 0.00 H+0 HETATM 149 H UNK 0 6.321 -2.799 3.361 0.00 0.00 H+0 HETATM 150 H UNK 0 8.804 -2.610 3.330 0.00 0.00 H+0 HETATM 151 H UNK 0 8.068 -3.765 2.217 0.00 0.00 H+0 HETATM 152 H UNK 0 9.982 -1.598 1.321 0.00 0.00 H+0 HETATM 153 H UNK 0 9.196 -2.824 0.340 0.00 0.00 H+0 HETATM 154 H UNK 0 10.864 -3.641 2.758 0.00 0.00 H+0 HETATM 155 H UNK 0 10.090 -4.707 1.591 0.00 0.00 H+0 HETATM 156 H UNK 0 13.485 -5.234 0.967 0.00 0.00 H+0 HETATM 157 H UNK 0 12.640 -4.873 2.535 0.00 0.00 H+0 HETATM 158 H UNK 0 11.788 -5.880 1.339 0.00 0.00 H+0 HETATM 159 H UNK 0 12.378 -4.644 -0.810 0.00 0.00 H+0 HETATM 160 H UNK 0 13.392 -2.693 1.968 0.00 0.00 H+0 HETATM 161 H UNK 0 13.699 -3.021 0.268 0.00 0.00 H+0 HETATM 162 H UNK 0 11.954 -0.708 1.279 0.00 0.00 H+0 HETATM 163 H UNK 0 13.543 -0.780 0.571 0.00 0.00 H+0 HETATM 164 H UNK 0 11.067 -1.797 -1.081 0.00 0.00 H+0 HETATM 165 H UNK 0 10.982 -0.950 -3.133 0.00 0.00 H+0 HETATM 166 H UNK 0 11.623 0.696 -3.297 0.00 0.00 H+0 HETATM 167 H UNK 0 12.613 -0.785 -3.836 0.00 0.00 H+0 HETATM 168 H UNK 0 13.930 1.093 -2.178 0.00 0.00 H+0 HETATM 169 H UNK 0 13.464 0.970 -0.442 0.00 0.00 H+0 HETATM 170 H UNK 0 14.605 -0.240 -1.212 0.00 0.00 H+0 CONECT 1 2 65 66 CONECT 2 1 3 67 CONECT 3 2 4 5 6 CONECT 4 3 68 69 70 CONECT 5 3 71 CONECT 6 3 7 72 73 CONECT 7 6 8 74 75 CONECT 8 7 9 76 CONECT 9 8 10 11 CONECT 10 9 77 78 79 CONECT 11 9 12 80 81 CONECT 12 11 13 82 83 CONECT 13 12 14 84 85 CONECT 14 13 15 16 17 CONECT 15 14 86 87 88 CONECT 16 14 89 CONECT 17 14 18 90 91 CONECT 18 17 19 92 93 CONECT 19 18 20 94 95 CONECT 20 19 21 22 23 CONECT 21 20 96 97 98 CONECT 22 20 99 CONECT 23 20 24 100 101 CONECT 24 23 25 102 103 CONECT 25 24 26 104 105 CONECT 26 25 27 28 29 CONECT 27 26 106 107 108 CONECT 28 26 109 CONECT 29 26 30 110 111 CONECT 30 29 31 112 113 CONECT 31 30 32 114 115 CONECT 32 31 33 34 35 CONECT 33 32 116 117 118 CONECT 34 32 119 CONECT 35 32 36 120 121 CONECT 36 35 37 122 123 CONECT 37 36 38 124 125 CONECT 38 37 39 40 41 CONECT 39 38 126 127 128 CONECT 40 38 129 CONECT 41 38 42 130 131 CONECT 42 41 43 132 133 CONECT 43 42 44 134 135 CONECT 44 43 45 46 47 CONECT 45 44 136 137 138 CONECT 46 44 139 CONECT 47 44 48 140 141 CONECT 48 47 49 142 143 CONECT 49 48 50 144 145 CONECT 50 49 51 52 53 CONECT 51 50 146 147 148 CONECT 52 50 149 CONECT 53 50 54 150 151 CONECT 54 53 55 152 153 CONECT 55 54 56 154 155 CONECT 56 55 57 58 59 CONECT 57 56 156 157 158 CONECT 58 56 159 CONECT 59 56 60 160 161 CONECT 60 59 61 162 163 CONECT 61 60 62 164 CONECT 62 61 63 64 CONECT 63 62 165 166 167 CONECT 64 62 168 169 170 CONECT 65 1 CONECT 66 1 CONECT 67 2 CONECT 68 4 CONECT 69 4 CONECT 70 4 CONECT 71 5 CONECT 72 6 CONECT 73 6 CONECT 74 7 CONECT 75 7 CONECT 76 8 CONECT 77 10 CONECT 78 10 CONECT 79 10 CONECT 80 11 CONECT 81 11 CONECT 82 12 CONECT 83 12 CONECT 84 13 CONECT 85 13 CONECT 86 15 CONECT 87 15 CONECT 88 15 CONECT 89 16 CONECT 90 17 CONECT 91 17 CONECT 92 18 CONECT 93 18 CONECT 94 19 CONECT 95 19 CONECT 96 21 CONECT 97 21 CONECT 98 21 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 24 CONECT 103 24 CONECT 104 25 CONECT 105 25 CONECT 106 27 CONECT 107 27 CONECT 108 27 CONECT 109 28 CONECT 110 29 CONECT 111 29 CONECT 112 30 CONECT 113 30 CONECT 114 31 CONECT 115 31 CONECT 116 33 CONECT 117 33 CONECT 118 33 CONECT 119 34 CONECT 120 35 CONECT 121 35 CONECT 122 36 CONECT 123 36 CONECT 124 37 CONECT 125 37 CONECT 126 39 CONECT 127 39 CONECT 128 39 CONECT 129 40 CONECT 130 41 CONECT 131 41 CONECT 132 42 CONECT 133 42 CONECT 134 43 CONECT 135 43 CONECT 136 45 CONECT 137 45 CONECT 138 45 CONECT 139 46 CONECT 140 47 CONECT 141 47 CONECT 142 48 CONECT 143 48 CONECT 144 49 CONECT 145 49 CONECT 146 51 CONECT 147 51 CONECT 148 51 CONECT 149 52 CONECT 150 53 CONECT 151 53 CONECT 152 54 CONECT 153 54 CONECT 154 55 CONECT 155 55 CONECT 156 57 CONECT 157 57 CONECT 158 57 CONECT 159 58 CONECT 160 59 CONECT 161 59 CONECT 162 60 CONECT 163 60 CONECT 164 61 CONECT 165 63 CONECT 166 63 CONECT 167 63 CONECT 168 64 CONECT 169 64 CONECT 170 64 MASTER 0 0 0 0 0 0 0 0 170 0 338 0 END SMILES for NP0001822 (Hypsiziprenol-A11)[H]O[C@@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/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 NP0001822 (Hypsiziprenol-A11)InChI=1S/C55H106O9/c1-14-47(5,56)28-16-26-46(4)27-17-30-49(7,58)32-19-34-51(9,60)36-21-38-53(11,62)40-23-42-55(13,64)44-24-43-54(12,63)41-22-39-52(10,61)37-20-35-50(8,59)33-18-31-48(6,57)29-15-25-45(2)3/h14,25-26,56-64H,1,15-24,27-44H2,2-13H3/b46-26+/t47-,48+,49-,50-,51-,52+,53+,54+,55-/m1/s1 3D Structure for NP0001822 (Hypsiziprenol-A11) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C55H106O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 911.4440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 910.78368 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6E,11R,15R,19S,23R,27R,31R,35S,39R)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-1,6,42-triene-3,11,15,19,23,27,31,35,39-nonol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6E,11R,15R,19S,23R,27R,31R,35S,39R)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-1,6,42-triene-3,11,15,19,23,27,31,35,39-nonol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| 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)CCC\C(C)=C\CCC(C)(O)C=C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C55H106O9/c1-14-47(5,56)28-16-26-46(4)27-17-30-49(7,58)32-19-34-51(9,60)36-21-38-53(11,62)40-23-42-55(13,64)44-24-43-54(12,63)41-22-39-52(10,61)37-20-35-50(8,59)33-18-31-48(6,57)29-15-25-45(2)3/h14,25-26,56-64H,1,15-24,27-44H2,2-13H3/b46-26+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FAJPFZFWNVGGLQ-WUWMGIGGSA-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 |
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| Molecular Framework | Aliphatic acyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA016587 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443670 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139587714 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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