Showing NP-Card for yunnanterpene E (NP0043388)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:48:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043388 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | yunnanterpene E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | yunnanterpene E is found in Cimicifuga yunnanensis. It was first documented in 2013 (Nian, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043388 (yunnanterpene E)Mrv1652306212102483D 81 86 0 0 0 0 999 V2000 -4.3585 -1.9853 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -2.1216 1.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3042 -2.3146 3.2294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9953 -2.5322 4.0225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0872 -1.8037 5.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -2.7159 6.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2135 -4.1011 5.8462 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7115 -4.3648 5.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 -5.1305 6.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -4.0058 4.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2686 -5.0001 3.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -2.0889 3.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -0.8192 2.6671 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2616 -0.3637 1.9892 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2036 0.2879 0.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7151 1.7211 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 0.4826 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.6159 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 0.9622 -1.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4972 1.5980 -2.5613 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3099 3.1721 -2.4766 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4894 3.6539 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 3.8526 -2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 3.6975 -3.7689 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5183 3.5768 -4.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 2.9428 -4.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6156 1.4547 -4.2695 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2209 0.7867 -3.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6521 -0.6421 -3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 0.5710 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.3589 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -0.0989 -0.9549 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3239 -0.7195 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7565 -2.1067 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -0.8844 1.5547 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1919 -1.9504 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -2.8428 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 -1.0788 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -3.0285 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -1.4285 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -3.1443 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -2.6585 6.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -2.4040 7.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -5.3150 5.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -4.4553 7.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -3.5696 5.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -5.9537 6.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -4.1887 4.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -4.8899 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -0.0890 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -1.2115 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 0.3350 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.7279 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 2.3468 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 2.2378 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.5340 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 0.0460 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 1.6226 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 1.4488 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 3.2690 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 3.3786 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 4.7481 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 3.4797 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 3.6895 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 4.9378 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 4.7660 -3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 3.9756 -5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 3.1092 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 3.3213 -5.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 1.3278 -5.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 0.9499 -4.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -1.2456 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -0.5962 -4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -1.1948 -3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 0.4113 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -0.8387 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 0.7450 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.0305 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -2.7357 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.6618 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 0.0046 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 33 15 1 0 0 0 0 24 21 1 0 0 0 0 21 20 1 0 0 0 0 28 27 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 35 33 1 0 0 0 0 35 13 1 0 0 0 0 28 20 1 0 0 0 0 7 10 1 0 0 0 0 10 4 1 0 0 0 0 26 24 1 0 0 0 0 35 2 1 0 0 0 0 13 12 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 4 12 1 6 0 0 0 4 5 1 0 0 0 0 28 30 1 0 0 0 0 21 22 1 1 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 19 18 1 0 0 0 0 24 25 1 0 0 0 0 18 17 2 0 0 0 0 15 16 1 1 0 0 0 30 17 1 0 0 0 0 2 1 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 1 0 0 0 26 27 1 0 0 0 0 35 81 1 1 0 0 0 30 31 2 0 0 0 0 33 34 1 6 0 0 0 17 15 1 0 0 0 0 28 29 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 10 48 1 1 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 24 66 1 1 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 20 59 1 6 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 18 56 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 31 75 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 13 50 1 1 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 2 39 1 6 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 25 67 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 11 49 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END 3D MOL for NP0043388 (yunnanterpene E)RDKit 3D 81 86 0 0 0 0 0 0 0 0999 V2000 -4.3585 -1.9853 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -2.1216 1.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3042 -2.3146 3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -2.5322 4.0225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0872 -1.8037 5.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -2.7159 6.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -4.1011 5.8462 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7115 -4.3648 5.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 -5.1305 6.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -4.0058 4.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2686 -5.0001 3.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -2.0889 3.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -0.8192 2.6671 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2616 -0.3637 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 0.2879 0.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7151 1.7211 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 0.4826 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.6159 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 0.9622 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 1.5980 -2.5613 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3099 3.1721 -2.4766 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4894 3.6539 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 3.8526 -2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 3.6975 -3.7689 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5183 3.5768 -4.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 2.9428 -4.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 1.4547 -4.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 0.7867 -3.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6521 -0.6421 -3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 0.5710 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.3589 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -0.0989 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -0.7195 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7565 -2.1067 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -0.8844 1.5547 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1919 -1.9504 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -2.8428 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 -1.0788 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -3.0285 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -1.4285 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -3.1443 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -2.6585 6.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -2.4040 7.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -5.3150 5.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -4.4553 7.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -3.5696 5.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -5.9537 6.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -4.1887 4.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -4.8899 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -0.0890 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -1.2115 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 0.3350 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.7279 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 2.3468 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 2.2378 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.5340 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 0.0460 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 1.6226 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 1.4488 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 3.2690 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 3.3786 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 4.7481 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 3.4797 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 3.6895 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 4.9378 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 4.7660 -3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 3.9756 -5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 3.1092 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 3.3213 -5.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 1.3278 -5.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 0.9499 -4.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -1.2456 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -0.5962 -4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -1.1948 -3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 0.4113 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -0.8387 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 0.7450 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.0305 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -2.7357 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.6618 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 0.0046 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 33 32 1 0 32 31 1 0 33 15 1 0 24 21 1 0 21 20 1 0 28 27 1 0 15 14 1 0 14 13 1 0 35 33 1 0 35 13 1 0 28 20 1 0 7 10 1 0 10 4 1 0 26 24 1 0 35 2 1 0 13 12 1 0 4 3 1 0 3 2 1 0 4 12 1 6 4 5 1 0 28 30 1 0 21 22 1 1 20 19 1 0 21 23 1 0 19 18 1 0 24 25 1 0 18 17 2 0 15 16 1 1 30 17 1 0 2 1 1 0 10 11 1 0 5 6 1 0 7 8 1 0 6 7 1 0 7 9 1 1 26 27 1 0 35 81 1 1 30 31 2 0 33 34 1 6 17 15 1 0 28 29 1 6 6 42 1 0 6 43 1 0 10 48 1 1 26 68 1 0 26 69 1 0 24 66 1 1 27 70 1 0 27 71 1 0 20 59 1 6 19 57 1 0 19 58 1 0 18 56 1 0 32 76 1 0 32 77 1 0 31 75 1 0 14 51 1 0 14 52 1 0 13 50 1 1 3 40 1 0 3 41 1 0 2 39 1 6 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 25 67 1 0 16 53 1 0 16 54 1 0 16 55 1 0 1 36 1 0 1 37 1 0 1 38 1 0 11 49 1 0 8 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 34 78 1 0 34 79 1 0 34 80 1 0 29 72 1 0 29 73 1 0 29 74 1 0 M END 3D SDF for NP0043388 (yunnanterpene E)Mrv1652306212102483D 81 86 0 0 0 0 999 V2000 -4.3585 -1.9853 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -2.1216 1.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3042 -2.3146 3.2294 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9953 -2.5322 4.0225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0872 -1.8037 5.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -2.7159 6.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2135 -4.1011 5.8462 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7115 -4.3648 5.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 -5.1305 6.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -4.0058 4.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2686 -5.0001 3.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -2.0889 3.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -0.8192 2.6671 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2616 -0.3637 1.9892 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2036 0.2879 0.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7151 1.7211 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 0.4826 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.6159 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 0.9622 -1.2983 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4972 1.5980 -2.5613 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3099 3.1721 -2.4766 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4894 3.6539 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 3.8526 -2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 3.6975 -3.7689 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5183 3.5768 -4.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 2.9428 -4.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6156 1.4547 -4.2695 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2209 0.7867 -3.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6521 -0.6421 -3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 0.5710 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.3589 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -0.0989 -0.9549 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3239 -0.7195 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7565 -2.1067 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -0.8844 1.5547 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1919 -1.9504 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -2.8428 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 -1.0788 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -3.0285 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -1.4285 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -3.1443 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -2.6585 6.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -2.4040 7.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -5.3150 5.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -4.4553 7.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -3.5696 5.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -5.9537 6.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -4.1887 4.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -4.8899 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -0.0890 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -1.2115 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 0.3350 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.7279 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 2.3468 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 2.2378 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.5340 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 0.0460 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 1.6226 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 1.4488 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 3.2690 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 3.3786 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 4.7481 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 3.4797 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 3.6895 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 4.9378 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 4.7660 -3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 3.9756 -5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 3.1092 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 3.3213 -5.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 1.3278 -5.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 0.9499 -4.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -1.2456 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -0.5962 -4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -1.1948 -3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 0.4113 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -0.8387 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 0.7450 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.0305 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -2.7357 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.6618 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 0.0046 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 33 32 1 0 0 0 0 32 31 1 0 0 0 0 33 15 1 0 0 0 0 24 21 1 0 0 0 0 21 20 1 0 0 0 0 28 27 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 35 33 1 0 0 0 0 35 13 1 0 0 0 0 28 20 1 0 0 0 0 7 10 1 0 0 0 0 10 4 1 0 0 0 0 26 24 1 0 0 0 0 35 2 1 0 0 0 0 13 12 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 4 12 1 6 0 0 0 4 5 1 0 0 0 0 28 30 1 0 0 0 0 21 22 1 1 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 19 18 1 0 0 0 0 24 25 1 0 0 0 0 18 17 2 0 0 0 0 15 16 1 1 0 0 0 30 17 1 0 0 0 0 2 1 1 0 0 0 0 10 11 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 1 0 0 0 26 27 1 0 0 0 0 35 81 1 1 0 0 0 30 31 2 0 0 0 0 33 34 1 6 0 0 0 17 15 1 0 0 0 0 28 29 1 6 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 10 48 1 1 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 24 66 1 1 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 20 59 1 6 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 18 56 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 31 75 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 13 50 1 1 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 2 39 1 6 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 25 67 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 11 49 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 M END > <DATABASE_ID> NP0043388 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@@]2(OC([H])([H])[C@@]1(O[H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[C@]3(C4=C([H])C([H])([H])[C@@]5([H])[C@](C4=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C2([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H46O5/c1-17-14-30(24(32)29(7,33)16-34-30)35-20-15-28(6)19-8-9-21-25(2,3)22(31)11-12-26(21,4)18(19)10-13-27(28,5)23(17)20/h8,10,17,20-24,31-33H,9,11-16H2,1-7H3/t17-,20+,21-,22+,23+,24-,26-,27-,28+,29+,30+/m1/s1 > <INCHI_KEY> BDOVZLSMDAFYHY-JRMJRBKPSA-N > <FORMULA> C30H46O5 > <MOLECULAR_WEIGHT> 486.693 > <EXACT_MASS> 486.334524581 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 56.35539981403182 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,2'R,3R,4S,4'S,8'R,9'R,10'R,14'S,17'S,19'S)-2',4,8',10',14',18',18'-heptamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-1'(21'),12'-diene-3,4,17'-triol > <ALOGPS_LOGP> 4.85 > <JCHEM_LOGP> 3.6787553199999996 > <ALOGPS_LOGS> -4.93 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.977904325052226 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.10059953395478 > <JCHEM_PKA_STRONGEST_BASIC> -0.7783198619230344 > <JCHEM_POLAR_SURFACE_AREA> 79.15 > <JCHEM_REFRACTIVITY> 137.0641 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.67e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,2'R,3R,4S,4'S,8'R,9'R,10'R,14'S,17'S,19'S)-2',4,8',10',14',18',18'-heptamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-1'(21'),12'-diene-3,4,17'-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043388 (yunnanterpene E)RDKit 3D 81 86 0 0 0 0 0 0 0 0999 V2000 -4.3585 -1.9853 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0406 -2.1216 1.7284 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3042 -2.3146 3.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9953 -2.5322 4.0225 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0872 -1.8037 5.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8263 -2.7159 6.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2135 -4.1011 5.8462 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7115 -4.3648 5.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5223 -5.1305 6.5558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 -4.0058 4.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2686 -5.0001 3.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 -2.0889 3.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0477 -0.8192 2.6671 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2616 -0.3637 1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2036 0.2879 0.6724 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7151 1.7211 1.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 0.4826 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1171 0.6159 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 0.9622 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 1.5980 -2.5613 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3099 3.1721 -2.4766 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4894 3.6539 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 3.8526 -2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 3.6975 -3.7689 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5183 3.5768 -4.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 2.9428 -4.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 1.4547 -4.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 0.7867 -3.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6521 -0.6421 -3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 0.5710 -1.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0982 0.3589 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 -0.0989 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3239 -0.7195 0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7565 -2.1067 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -0.8844 1.5547 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1919 -1.9504 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -2.8428 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 -1.0788 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 -3.0285 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -1.4285 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0022 -3.1443 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -2.6585 6.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -2.4040 7.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -5.3150 5.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 -4.4553 7.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -3.5696 5.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6688 -5.9537 6.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 -4.1887 4.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8286 -4.8899 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3325 -0.0890 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -1.2115 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 0.3350 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 1.7279 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 2.3468 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 2.2378 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 0.5340 0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 0.0460 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8745 1.6226 -0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 1.4488 -3.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 3.2690 -1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 3.3786 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 4.7481 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4004 3.4797 -3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1583 3.6895 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 4.9378 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 4.7660 -3.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 3.9756 -5.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 3.1092 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 3.3213 -5.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 1.3278 -5.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 0.9499 -4.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -1.2456 -2.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 -0.5962 -4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8048 -1.1948 -3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 0.4113 -3.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -0.8387 -1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7024 0.7450 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 -2.0305 -0.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -2.7357 -0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3013 -2.6618 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 0.0046 1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 33 32 1 0 32 31 1 0 33 15 1 0 24 21 1 0 21 20 1 0 28 27 1 0 15 14 1 0 14 13 1 0 35 33 1 0 35 13 1 0 28 20 1 0 7 10 1 0 10 4 1 0 26 24 1 0 35 2 1 0 13 12 1 0 4 3 1 0 3 2 1 0 4 12 1 6 4 5 1 0 28 30 1 0 21 22 1 1 20 19 1 0 21 23 1 0 19 18 1 0 24 25 1 0 18 17 2 0 15 16 1 1 30 17 1 0 2 1 1 0 10 11 1 0 5 6 1 0 7 8 1 0 6 7 1 0 7 9 1 1 26 27 1 0 35 81 1 1 30 31 2 0 33 34 1 6 17 15 1 0 28 29 1 6 6 42 1 0 6 43 1 0 10 48 1 1 26 68 1 0 26 69 1 0 24 66 1 1 27 70 1 0 27 71 1 0 20 59 1 6 19 57 1 0 19 58 1 0 18 56 1 0 32 76 1 0 32 77 1 0 31 75 1 0 14 51 1 0 14 52 1 0 13 50 1 1 3 40 1 0 3 41 1 0 2 39 1 6 22 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 23 65 1 0 25 67 1 0 16 53 1 0 16 54 1 0 16 55 1 0 1 36 1 0 1 37 1 0 1 38 1 0 11 49 1 0 8 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 34 78 1 0 34 79 1 0 34 80 1 0 29 72 1 0 29 73 1 0 29 74 1 0 M END PDB for NP0043388 (yunnanterpene E)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -4.359 -1.985 0.968 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.041 -2.122 1.728 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.304 -2.315 3.229 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.995 -2.532 4.022 0.00 0.00 C+0 HETATM 5 O UNK 0 -2.087 -1.804 5.266 0.00 0.00 O+0 HETATM 6 C UNK 0 -1.826 -2.716 6.346 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.213 -4.101 5.846 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.712 -4.365 5.997 0.00 0.00 C+0 HETATM 9 O UNK 0 -1.522 -5.130 6.556 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.712 -4.006 4.409 0.00 0.00 C+0 HETATM 11 O UNK 0 -2.269 -5.000 3.552 0.00 0.00 O+0 HETATM 12 O UNK 0 -0.853 -2.089 3.274 0.00 0.00 O+0 HETATM 13 C UNK 0 -1.048 -0.819 2.667 0.00 0.00 C+0 HETATM 14 C UNK 0 0.262 -0.364 1.989 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.204 0.288 0.672 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.715 1.721 1.031 0.00 0.00 C+0 HETATM 17 C UNK 0 0.798 0.483 -0.466 0.00 0.00 C+0 HETATM 18 C UNK 0 2.117 0.616 -0.243 0.00 0.00 C+0 HETATM 19 C UNK 0 3.120 0.962 -1.298 0.00 0.00 C+0 HETATM 20 C UNK 0 2.497 1.598 -2.561 0.00 0.00 C+0 HETATM 21 C UNK 0 2.310 3.172 -2.477 0.00 0.00 C+0 HETATM 22 C UNK 0 1.489 3.654 -1.263 0.00 0.00 C+0 HETATM 23 C UNK 0 3.701 3.853 -2.361 0.00 0.00 C+0 HETATM 24 C UNK 0 1.622 3.697 -3.769 0.00 0.00 C+0 HETATM 25 O UNK 0 2.518 3.577 -4.878 0.00 0.00 O+0 HETATM 26 C UNK 0 0.337 2.943 -4.101 0.00 0.00 C+0 HETATM 27 C UNK 0 0.616 1.455 -4.269 0.00 0.00 C+0 HETATM 28 C UNK 0 1.221 0.787 -3.002 0.00 0.00 C+0 HETATM 29 C UNK 0 1.652 -0.642 -3.452 0.00 0.00 C+0 HETATM 30 C UNK 0 0.227 0.571 -1.832 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.098 0.359 -2.021 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.072 -0.099 -0.955 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.324 -0.720 0.237 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.757 -2.107 -0.212 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.135 -0.884 1.555 0.00 0.00 C+0 HETATM 36 H UNK 0 -4.192 -1.950 -0.111 0.00 0.00 H+0 HETATM 37 H UNK 0 -5.010 -2.843 1.168 0.00 0.00 H+0 HETATM 38 H UNK 0 -4.898 -1.079 1.262 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.543 -3.029 1.370 0.00 0.00 H+0 HETATM 40 H UNK 0 -3.825 -1.429 3.619 0.00 0.00 H+0 HETATM 41 H UNK 0 -4.002 -3.144 3.384 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.761 -2.659 6.598 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.391 -2.404 7.230 0.00 0.00 H+0 HETATM 44 H UNK 0 -3.994 -5.315 5.531 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.974 -4.455 7.058 0.00 0.00 H+0 HETATM 46 H UNK 0 -4.328 -3.570 5.572 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.669 -5.954 6.052 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.628 -4.189 4.406 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.829 -4.890 2.689 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.333 -0.089 3.436 0.00 0.00 H+0 HETATM 51 H UNK 0 0.936 -1.212 1.817 0.00 0.00 H+0 HETATM 52 H UNK 0 0.806 0.335 2.636 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.458 1.728 1.833 0.00 0.00 H+0 HETATM 54 H UNK 0 0.117 2.347 1.378 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.165 2.238 0.178 0.00 0.00 H+0 HETATM 56 H UNK 0 2.512 0.534 0.766 0.00 0.00 H+0 HETATM 57 H UNK 0 3.660 0.046 -1.568 0.00 0.00 H+0 HETATM 58 H UNK 0 3.874 1.623 -0.862 0.00 0.00 H+0 HETATM 59 H UNK 0 3.244 1.449 -3.357 0.00 0.00 H+0 HETATM 60 H UNK 0 0.469 3.269 -1.268 0.00 0.00 H+0 HETATM 61 H UNK 0 1.961 3.379 -0.315 0.00 0.00 H+0 HETATM 62 H UNK 0 1.409 4.748 -1.261 0.00 0.00 H+0 HETATM 63 H UNK 0 4.400 3.480 -3.118 0.00 0.00 H+0 HETATM 64 H UNK 0 4.158 3.689 -1.380 0.00 0.00 H+0 HETATM 65 H UNK 0 3.618 4.938 -2.494 0.00 0.00 H+0 HETATM 66 H UNK 0 1.396 4.766 -3.665 0.00 0.00 H+0 HETATM 67 H UNK 0 2.082 3.976 -5.651 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.428 3.109 -3.337 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.072 3.321 -5.046 0.00 0.00 H+0 HETATM 70 H UNK 0 1.315 1.328 -5.108 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.298 0.950 -4.601 0.00 0.00 H+0 HETATM 72 H UNK 0 2.045 -1.246 -2.627 0.00 0.00 H+0 HETATM 73 H UNK 0 2.430 -0.596 -4.223 0.00 0.00 H+0 HETATM 74 H UNK 0 0.805 -1.195 -3.877 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.534 0.411 -3.014 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.744 -0.839 -1.404 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.702 0.745 -0.653 0.00 0.00 H+0 HETATM 78 H UNK 0 0.004 -2.030 -0.994 0.00 0.00 H+0 HETATM 79 H UNK 0 -1.555 -2.736 -0.622 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.301 -2.662 0.614 0.00 0.00 H+0 HETATM 81 H UNK 0 -2.771 0.005 1.672 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 35 3 1 39 CONECT 3 4 2 40 41 CONECT 4 10 3 12 5 CONECT 5 4 6 CONECT 6 5 7 42 43 CONECT 7 10 8 6 9 CONECT 8 7 44 45 46 CONECT 9 7 47 CONECT 10 7 4 11 48 CONECT 11 10 49 CONECT 12 13 4 CONECT 13 14 35 12 50 CONECT 14 15 13 51 52 CONECT 15 33 14 16 17 CONECT 16 15 53 54 55 CONECT 17 18 30 15 CONECT 18 19 17 56 CONECT 19 20 18 57 58 CONECT 20 21 28 19 59 CONECT 21 24 20 22 23 CONECT 22 21 60 61 62 CONECT 23 21 63 64 65 CONECT 24 21 26 25 66 CONECT 25 24 67 CONECT 26 24 27 68 69 CONECT 27 28 26 70 71 CONECT 28 27 20 30 29 CONECT 29 28 72 73 74 CONECT 30 28 17 31 CONECT 31 32 30 75 CONECT 32 33 31 76 77 CONECT 33 32 15 35 34 CONECT 34 33 78 79 80 CONECT 35 33 13 2 81 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 3 CONECT 41 3 CONECT 42 6 CONECT 43 6 CONECT 44 8 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 10 CONECT 49 11 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 16 CONECT 54 16 CONECT 55 16 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 22 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 23 CONECT 65 23 CONECT 66 24 CONECT 67 25 CONECT 68 26 CONECT 69 26 CONECT 70 27 CONECT 71 27 CONECT 72 29 CONECT 73 29 CONECT 74 29 CONECT 75 31 CONECT 76 32 CONECT 77 32 CONECT 78 34 CONECT 79 34 CONECT 80 34 CONECT 81 35 MASTER 0 0 0 0 0 0 0 0 81 0 172 0 END SMILES for NP0043388 (yunnanterpene E)[H]O[C@@]1([H])[C@@]2(OC([H])([H])[C@@]1(O[H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[C@]3(C4=C([H])C([H])([H])[C@@]5([H])[C@](C4=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C2([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0043388 (yunnanterpene E)InChI=1S/C30H46O5/c1-17-14-30(24(32)29(7,33)16-34-30)35-20-15-28(6)19-8-9-21-25(2,3)22(31)11-12-26(21,4)18(19)10-13-27(28,5)23(17)20/h8,10,17,20-24,31-33H,9,11-16H2,1-7H3/t17-,20+,21-,22+,23+,24-,26-,27-,28+,29+,30+/m1/s1 3D Structure for NP0043388 (yunnanterpene E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H46O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 486.6930 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 486.33452 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,2'R,3R,4S,4'S,8'R,9'R,10'R,14'S,17'S,19'S)-2',4,8',10',14',18',18'-heptamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-1'(21'),12'-diene-3,4,17'-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,2'R,3R,4S,4'S,8'R,9'R,10'R,14'S,17'S,19'S)-2',4,8',10',14',18',18'-heptamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{14,19}]henicosane]-1'(21'),12'-diene-3,4,17'-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])[C@@]2(OC([H])([H])[C@@]1(O[H])C([H])([H])[H])O[C@@]1([H])C([H])([H])[C@]3(C4=C([H])C([H])([H])[C@@]5([H])[C@](C4=C([H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]1([H])[C@]([H])(C([H])([H])[H])C2([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C5(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H46O5/c1-17-14-30(24(32)29(7,33)16-34-30)35-20-15-28(6)19-8-9-21-25(2,3)22(31)11-12-26(21,4)18(19)10-13-27(28,5)23(17)20/h8,10,17,20-24,31-33H,9,11-16H2,1-7H3/t17-,20+,21-,22+,23+,24-,26-,27-,28+,29+,30+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | BDOVZLSMDAFYHY-JRMJRBKPSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|