Showing NP-Card for Prenylgermacrene B (NP0013746)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 23:01:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013746 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Prenylgermacrene B | |||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Prenylgermacrene B is found in Streptomyces sp. It was first documented in 2015 (PMID: 25605043). | |||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013746 (Prenylgermacrene B)Mrv1652306242119493D 52 52 0 0 0 0 999 V2000 5.4011 2.0901 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.0608 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -0.3276 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 1.3692 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 0.3627 -0.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5495 0.2788 1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4498 -0.7037 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -2.1157 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.3933 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 1.0322 1.9222 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8824 2.0564 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 2.0148 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 3.0469 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 0.8350 -0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4172 0.3288 -1.2401 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1879 -1.1287 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 -1.9670 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -3.4106 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -1.6022 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7624 -1.4913 1.7094 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4131 1.6269 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 2.5922 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 2.8907 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -0.4609 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -0.5108 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -1.0254 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 2.3875 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -0.6024 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.7730 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -0.2026 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 1.2673 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -2.7725 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -2.5537 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -2.1672 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 1.1636 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 1.3643 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 2.9409 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 3.7167 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 2.5297 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 3.6365 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 0.8451 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 0.0721 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 0.9090 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 0.4058 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.4417 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -3.8231 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -3.9862 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -3.4417 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -2.6083 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 -1.0255 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -1.3531 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -2.4819 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 9 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END 3D MOL for NP0013746 (Prenylgermacrene B)RDKit 3D 52 52 0 0 0 0 0 0 0 0999 V2000 5.4011 2.0901 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.0608 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -0.3276 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 1.3692 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 0.3627 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 0.2788 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -0.7037 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -2.1157 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.3933 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 1.0322 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 2.0564 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 2.0148 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 3.0469 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 0.8350 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 0.3288 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -1.1287 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 -1.9670 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -3.4106 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -1.6022 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -1.4913 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 1.6269 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 2.5922 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 2.8907 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -0.4609 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -0.5108 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -1.0254 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 2.3875 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -0.6024 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.7730 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -0.2026 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 1.2673 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -2.7725 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -2.5537 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -2.1672 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 1.1636 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 1.3643 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 2.9409 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 3.7167 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 2.5297 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 3.6365 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 0.8451 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 0.0721 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 0.9090 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 0.4058 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.4417 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -3.8231 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -3.9862 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -3.4417 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -2.6083 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 -1.0255 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -1.3531 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -2.4819 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 9 1 0 1 21 1 0 1 22 1 0 1 23 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 30 1 0 6 31 1 0 8 32 1 0 8 33 1 0 8 34 1 0 10 35 1 0 10 36 1 0 11 37 1 0 13 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 20 51 1 0 20 52 1 0 M END 3D SDF for NP0013746 (Prenylgermacrene B)Mrv1652306242119493D 52 52 0 0 0 0 999 V2000 5.4011 2.0901 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.0608 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -0.3276 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 1.3692 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 0.3627 -0.3457 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5495 0.2788 1.1015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4498 -0.7037 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -2.1157 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.3933 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 1.0322 1.9222 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8824 2.0564 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 2.0148 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 3.0469 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 0.8350 -0.3576 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4172 0.3288 -1.2401 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1879 -1.1287 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 -1.9670 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -3.4106 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -1.6022 0.8598 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7624 -1.4913 1.7094 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4131 1.6269 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 2.5922 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 2.8907 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -0.4609 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -0.5108 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -1.0254 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 2.3875 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -0.6024 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.7730 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -0.2026 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 1.2673 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -2.7725 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -2.5537 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -2.1672 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 1.1636 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 1.3643 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 2.9409 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 3.7167 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 2.5297 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 3.6365 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 0.8451 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 0.0721 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 0.9090 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 0.4058 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.4417 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -3.8231 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -3.9862 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -3.4417 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -2.6083 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 -1.0255 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -1.3531 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -2.4819 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 9 1 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > <DATABASE_ID> NP0013746 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C1/C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C1([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H32/c1-16(2)8-6-11-19(5)20-14-12-17(3)9-7-10-18(4)13-15-20/h8-9,13H,6-7,10-12,14-15H2,1-5H3/b17-9-,18-13-,20-19- > <INCHI_KEY> FPWKXIWCKGMMJL-IEBUACTHSA-N > <FORMULA> C20H32 > <MOLECULAR_WEIGHT> 272.476 > <EXACT_MASS> 272.25040103 > <JCHEM_ACCEPTOR_COUNT> 0 > <JCHEM_ATOM_COUNT> 52 > <JCHEM_AVERAGE_POLARIZABILITY> 35.50243135402452 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1Z,5Z,8Z)-1,5-dimethyl-8-(6-methylhept-5-en-2-ylidene)cyclodeca-1,5-diene > <ALOGPS_LOGP> 6.74 > <JCHEM_LOGP> 6.437649706666666 > <ALOGPS_LOGS> -4.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_POLAR_SURFACE_AREA> 0.0 > <JCHEM_REFRACTIVITY> 94.89139999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.14e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1Z,5Z,8Z)-1,5-dimethyl-8-(6-methylhept-5-en-2-ylidene)cyclodeca-1,5-diene > <JCHEM_VEBER_RULE> 1 $$$$ 3D-SDF for NP0013746 (Prenylgermacrene B)RDKit 3D 52 52 0 0 0 0 0 0 0 0999 V2000 5.4011 2.0901 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3452 1.0608 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7192 -0.3276 -1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1459 1.3692 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 0.3627 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 0.2788 1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -0.7037 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -2.1157 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7852 -0.3933 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 1.0322 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8824 2.0564 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 2.0148 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 3.0469 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 0.8350 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4172 0.3288 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 -1.1287 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9703 -1.9670 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7537 -3.4106 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -1.6022 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -1.4913 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4131 1.6269 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 2.5922 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2493 2.8907 -0.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 -0.4609 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -0.5108 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 -1.0254 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 2.3875 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 -0.6024 -0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 0.7730 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -0.2026 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3423 1.2673 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7866 -2.7725 1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -2.5537 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -2.1672 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 1.1636 2.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2784 1.3643 2.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 2.9409 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 3.7167 -1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 2.5297 -2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5313 3.6365 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 0.8451 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5965 0.0721 -0.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 0.9090 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4892 0.4058 -0.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.4417 -2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7795 -3.8231 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -3.9862 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -3.4417 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -2.6083 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8794 -1.0255 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 -1.3531 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2225 -2.4819 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 9 1 0 1 21 1 0 1 22 1 0 1 23 1 0 3 24 1 0 3 25 1 0 3 26 1 0 4 27 1 0 5 28 1 0 5 29 1 0 6 30 1 0 6 31 1 0 8 32 1 0 8 33 1 0 8 34 1 0 10 35 1 0 10 36 1 0 11 37 1 0 13 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 18 46 1 0 18 47 1 0 18 48 1 0 19 49 1 0 19 50 1 0 20 51 1 0 20 52 1 0 M END PDB for NP0013746 (Prenylgermacrene B)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 5.401 2.090 -0.909 0.00 0.00 C+0 HETATM 2 C UNK 0 4.345 1.061 -0.844 0.00 0.00 C+0 HETATM 3 C UNK 0 4.719 -0.328 -1.268 0.00 0.00 C+0 HETATM 4 C UNK 0 3.146 1.369 -0.433 0.00 0.00 C+0 HETATM 5 C UNK 0 2.027 0.363 -0.346 0.00 0.00 C+0 HETATM 6 C UNK 0 1.550 0.279 1.101 0.00 0.00 C+0 HETATM 7 C UNK 0 0.450 -0.704 1.212 0.00 0.00 C+0 HETATM 8 C UNK 0 0.736 -2.116 0.870 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.785 -0.393 1.600 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.007 1.032 1.922 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.882 2.056 0.861 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.596 2.015 -0.313 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.453 3.047 -1.345 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.430 0.835 -0.358 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.417 0.329 -1.240 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.188 -1.129 -1.504 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.970 -1.967 -0.522 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.754 -3.411 -0.985 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.959 -1.602 0.860 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.762 -1.491 1.709 0.00 0.00 C+0 HETATM 21 H UNK 0 6.413 1.627 -0.820 0.00 0.00 H+0 HETATM 22 H UNK 0 5.365 2.592 -1.900 0.00 0.00 H+0 HETATM 23 H UNK 0 5.249 2.891 -0.154 0.00 0.00 H+0 HETATM 24 H UNK 0 5.807 -0.461 -1.308 0.00 0.00 H+0 HETATM 25 H UNK 0 4.292 -0.511 -2.272 0.00 0.00 H+0 HETATM 26 H UNK 0 4.301 -1.025 -0.502 0.00 0.00 H+0 HETATM 27 H UNK 0 2.934 2.388 -0.140 0.00 0.00 H+0 HETATM 28 H UNK 0 2.313 -0.602 -0.760 0.00 0.00 H+0 HETATM 29 H UNK 0 1.202 0.773 -0.965 0.00 0.00 H+0 HETATM 30 H UNK 0 2.437 -0.203 1.629 0.00 0.00 H+0 HETATM 31 H UNK 0 1.342 1.267 1.491 0.00 0.00 H+0 HETATM 32 H UNK 0 0.787 -2.773 1.762 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.037 -2.554 0.203 0.00 0.00 H+0 HETATM 34 H UNK 0 1.744 -2.167 0.412 0.00 0.00 H+0 HETATM 35 H UNK 0 -1.994 1.164 2.480 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.278 1.364 2.734 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.206 2.941 0.933 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.339 3.717 -1.314 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.360 2.530 -2.331 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.531 3.636 -1.131 0.00 0.00 H+0 HETATM 41 H UNK 0 -2.903 0.845 0.615 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.597 0.072 -0.550 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.422 0.909 -2.209 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.489 0.406 -0.899 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.215 -1.442 -2.566 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.780 -3.823 -1.071 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.233 -3.986 -0.200 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.286 -3.442 -1.965 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.403 -2.608 1.330 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.879 -1.026 1.222 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.179 -1.353 2.765 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.222 -2.482 1.846 0.00 0.00 H+0 CONECT 1 2 21 22 23 CONECT 2 1 3 4 CONECT 3 2 24 25 26 CONECT 4 2 5 27 CONECT 5 4 6 28 29 CONECT 6 5 7 30 31 CONECT 7 6 8 9 CONECT 8 7 32 33 34 CONECT 9 7 10 20 CONECT 10 9 11 35 36 CONECT 11 10 12 37 CONECT 12 11 13 14 CONECT 13 12 38 39 40 CONECT 14 12 15 41 42 CONECT 15 14 16 43 44 CONECT 16 15 17 45 CONECT 17 16 18 19 CONECT 18 17 46 47 48 CONECT 19 17 20 49 50 CONECT 20 19 9 51 52 CONECT 21 1 CONECT 22 1 CONECT 23 1 CONECT 24 3 CONECT 25 3 CONECT 26 3 CONECT 27 4 CONECT 28 5 CONECT 29 5 CONECT 30 6 CONECT 31 6 CONECT 32 8 CONECT 33 8 CONECT 34 8 CONECT 35 10 CONECT 36 10 CONECT 37 11 CONECT 38 13 CONECT 39 13 CONECT 40 13 CONECT 41 14 CONECT 42 14 CONECT 43 15 CONECT 44 15 CONECT 45 16 CONECT 46 18 CONECT 47 18 CONECT 48 18 CONECT 49 19 CONECT 50 19 CONECT 51 20 CONECT 52 20 MASTER 0 0 0 0 0 0 0 0 52 0 104 0 END SMILES for NP0013746 (Prenylgermacrene B)[H]C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=C1/C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C1([H])[H])\C([H])([H])[H] INCHI for NP0013746 (Prenylgermacrene B)InChI=1S/C20H32/c1-16(2)8-6-11-19(5)20-14-12-17(3)9-7-10-18(4)13-15-20/h8-9,13H,6-7,10-12,14-15H2,1-5H3/b17-9-,18-13-,20-19- 3D Structure for NP0013746 (Prenylgermacrene B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H32 | |||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 272.4760 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 272.25040 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1Z,5Z,8Z)-1,5-dimethyl-8-(6-methylhept-5-en-2-ylidene)cyclodeca-1,5-diene | |||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1Z,5Z,8Z)-1,5-dimethyl-8-(6-methylhept-5-en-2-ylidene)cyclodeca-1,5-diene | |||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(C)=CCCC(C)=C1CC\C(C)=C/CC\C(C)=C/C1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H32/c1-16(2)8-6-11-19(5)20-14-12-17(3)9-7-10-18(4)13-15-20/h8-9,13H,6-7,10-12,14-15H2,1-5H3/b17-9-,18-13-,20-19? | |||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | FPWKXIWCKGMMJL-IEBUACTHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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