Showing NP-Card for (3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene (NP0025567)
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Version | 1.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:39:22 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:36 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025567 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene is found in Plexaurella grisea. It was first documented in 2001 (Rueda, A., et al.). | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025567 ((3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene)Mrv1652306192119393D 51 50 0 0 0 0 999 V2000 -5.1247 -2.8768 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -2.8844 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -2.2731 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -1.5580 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -2.3853 -1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -1.8639 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -2.0103 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -1.4998 -1.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4006 -0.9757 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.4441 -2.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9852 0.7828 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 2.0301 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 3.2973 -2.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2042 4.2456 -3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 3.9029 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 2.9093 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 3.8321 -2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 3.1544 -3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 5.0341 -2.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -1.0039 -3.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -1.7561 -3.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -2.2591 -5.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -2.0002 -3.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -2.3971 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 -3.3680 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -3.3993 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -1.1191 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -2.2507 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -0.7364 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -2.9248 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.3303 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -2.5439 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -2.3837 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 -0.7049 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -1.7434 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -0.0891 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.1312 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.6102 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 2.1774 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 4.4313 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 5.2184 -3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 3.8326 -4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 3.2474 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 4.8683 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 4.0680 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 2.6716 -4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 2.4220 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 3.8994 -3.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -2.8516 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -1.4152 -6.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -2.8957 -5.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 14 13 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 7 6 2 0 0 0 0 10 20 1 0 0 0 0 13 16 1 0 0 0 0 6 5 1 0 0 0 0 20 21 1 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 5 3 2 0 0 0 0 21 23 2 0 0 0 0 13 12 1 0 0 0 0 16 17 1 0 0 0 0 3 2 1 0 0 0 0 17 18 1 0 0 0 0 10 8 1 0 0 0 0 17 19 2 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 12 39 1 0 0 0 0 11 38 1 0 0 0 0 10 37 1 0 0 0 0 8 33 1 0 0 0 0 7 32 1 0 0 0 0 6 31 1 0 0 0 0 5 30 1 0 0 0 0 2 26 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 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 M END 3D MOL for NP0025567 ((3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene)RDKit 3D 51 50 0 0 0 0 0 0 0 0999 V2000 -5.1247 -2.8768 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -2.8844 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -2.2731 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -1.5580 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -2.3853 -1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -1.8639 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -2.0103 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -1.4998 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 -0.9757 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.4441 -2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 0.7828 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 2.0301 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 3.2973 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 4.2456 -3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 3.9029 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 2.9093 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 3.8321 -2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 3.1544 -3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 5.0341 -2.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -1.0039 -3.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -1.7561 -3.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -2.2591 -5.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -2.0002 -3.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -2.3971 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 -3.3680 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -3.3993 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -1.1191 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -2.2507 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -0.7364 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -2.9248 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.3303 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -2.5439 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -2.3837 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 -0.7049 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -1.7434 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -0.0891 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.1312 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.6102 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 2.1774 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 4.4313 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 5.2184 -3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 3.8326 -4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 3.2474 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 4.8683 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 4.0680 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 2.6716 -4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 2.4220 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 3.8994 -3.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -2.8516 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -1.4152 -6.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -2.8957 -5.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 14 13 1 0 3 4 1 0 8 7 1 0 8 9 1 0 12 11 2 0 13 15 1 0 7 6 2 0 10 20 1 0 13 16 1 0 6 5 1 0 20 21 1 0 11 10 1 0 21 22 1 0 5 3 2 0 21 23 2 0 13 12 1 0 16 17 1 0 3 2 1 0 17 18 1 0 10 8 1 0 17 19 2 0 14 40 1 0 14 41 1 0 14 42 1 0 12 39 1 0 11 38 1 0 10 37 1 0 8 33 1 0 7 32 1 0 6 31 1 0 5 30 1 0 2 26 1 0 1 24 1 0 1 25 1 0 4 27 1 0 4 28 1 0 4 29 1 0 9 34 1 0 9 35 1 0 9 36 1 0 15 43 1 0 15 44 1 0 15 45 1 0 22 49 1 0 22 50 1 0 22 51 1 0 18 46 1 0 18 47 1 0 18 48 1 0 M END 3D SDF for NP0025567 ((3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene)Mrv1652306192119393D 51 50 0 0 0 0 999 V2000 -5.1247 -2.8768 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -2.8844 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -2.2731 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -1.5580 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -2.3853 -1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -1.8639 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -2.0103 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -1.4998 -1.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4006 -0.9757 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.4441 -2.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9852 0.7828 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 2.0301 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 3.2973 -2.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2042 4.2456 -3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 3.9029 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 2.9093 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 3.8321 -2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 3.1544 -3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 5.0341 -2.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -1.0039 -3.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -1.7561 -3.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -2.2591 -5.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -2.0002 -3.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -2.3971 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 -3.3680 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -3.3993 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -1.1191 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -2.2507 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -0.7364 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -2.9248 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.3303 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -2.5439 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -2.3837 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 -0.7049 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -1.7434 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -0.0891 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.1312 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.6102 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 2.1774 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 4.4313 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 5.2184 -3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 3.8326 -4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 3.2474 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 4.8683 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 4.0680 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 2.6716 -4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 2.4220 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 3.8994 -3.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -2.8516 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -1.4152 -6.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -2.8957 -5.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 14 13 1 0 0 0 0 3 4 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 12 11 2 0 0 0 0 13 15 1 0 0 0 0 7 6 2 0 0 0 0 10 20 1 0 0 0 0 13 16 1 0 0 0 0 6 5 1 0 0 0 0 20 21 1 0 0 0 0 11 10 1 0 0 0 0 21 22 1 0 0 0 0 5 3 2 0 0 0 0 21 23 2 0 0 0 0 13 12 1 0 0 0 0 16 17 1 0 0 0 0 3 2 1 0 0 0 0 17 18 1 0 0 0 0 10 8 1 0 0 0 0 17 19 2 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 12 39 1 0 0 0 0 11 38 1 0 0 0 0 10 37 1 0 0 0 0 8 33 1 0 0 0 0 7 32 1 0 0 0 0 6 31 1 0 0 0 0 5 30 1 0 0 0 0 2 26 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 4 27 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 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 M END > <DATABASE_ID> NP0025567 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])=C([H])C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(/[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+/t15-,18-/m0/s1 > <INCHI_KEY> GYTQVGSRQSVLQM-WLHQOONYSA-N > <FORMULA> C19H28O4 > <MOLECULAR_WEIGHT> 320.429 > <EXACT_MASS> 320.198759382 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 51 > <JCHEM_AVERAGE_POLARIZABILITY> 36.909735421801955 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3E,5S,6S,7E,9E)-2-(acetyloxy)-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl acetate > <ALOGPS_LOGP> 4.71 > <JCHEM_LOGP> 3.640382649333334 > <ALOGPS_LOGS> -4.62 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.716665813449994 > <JCHEM_POLAR_SURFACE_AREA> 52.6 > <JCHEM_REFRACTIVITY> 95.21090000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.68e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3E,5S,6S,7E,9E)-2-(acetyloxy)-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025567 ((3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene)RDKit 3D 51 50 0 0 0 0 0 0 0 0999 V2000 -5.1247 -2.8768 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8519 -2.8844 -1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -2.2731 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -1.5580 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -2.3853 -1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -1.8639 -1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -2.0103 -1.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -1.4998 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 -0.9757 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 -0.4441 -2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 0.7828 -2.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 2.0301 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 3.2973 -2.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 4.2456 -3.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 3.9029 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 2.9093 -2.7124 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 3.8321 -2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 3.1544 -3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 5.0341 -2.6894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9475 -1.0039 -3.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0512 -1.7561 -3.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 -2.2591 -5.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -2.0002 -3.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 -2.3971 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8944 -3.3680 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -3.3993 -2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -1.1191 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -2.2507 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -0.7364 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -2.9248 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.3303 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9032 -2.5439 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9512 -2.3837 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 -0.7049 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 -1.7434 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 -0.0891 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 -0.1312 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.6102 -2.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3764 2.1774 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 4.4313 -2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 5.2184 -3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 3.8326 -4.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 3.2474 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9231 4.8683 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 4.0680 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 2.6716 -4.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 2.4220 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 3.8994 -3.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -2.8516 -5.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9999 -1.4152 -6.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 -2.8957 -5.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 14 13 1 0 3 4 1 0 8 7 1 0 8 9 1 0 12 11 2 0 13 15 1 0 7 6 2 0 10 20 1 0 13 16 1 0 6 5 1 0 20 21 1 0 11 10 1 0 21 22 1 0 5 3 2 0 21 23 2 0 13 12 1 0 16 17 1 0 3 2 1 0 17 18 1 0 10 8 1 0 17 19 2 0 14 40 1 0 14 41 1 0 14 42 1 0 12 39 1 0 11 38 1 0 10 37 1 0 8 33 1 0 7 32 1 0 6 31 1 0 5 30 1 0 2 26 1 0 1 24 1 0 1 25 1 0 4 27 1 0 4 28 1 0 4 29 1 0 9 34 1 0 9 35 1 0 9 36 1 0 15 43 1 0 15 44 1 0 15 45 1 0 22 49 1 0 22 50 1 0 22 51 1 0 18 46 1 0 18 47 1 0 18 48 1 0 M END PDB for NP0025567 ((3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -5.125 -2.877 -1.229 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.852 -2.884 -1.647 0.00 0.00 C+0 HETATM 3 C UNK 0 -2.705 -2.273 -0.972 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.973 -1.558 0.330 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.491 -2.385 -1.553 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.229 -1.864 -1.068 0.00 0.00 C+0 HETATM 7 C UNK 0 0.920 -2.010 -1.749 0.00 0.00 C+0 HETATM 8 C UNK 0 2.301 -1.500 -1.351 0.00 0.00 C+0 HETATM 9 C UNK 0 2.401 -0.976 0.089 0.00 0.00 C+0 HETATM 10 C UNK 0 2.858 -0.444 -2.357 0.00 0.00 C+0 HETATM 11 C UNK 0 1.985 0.783 -2.482 0.00 0.00 C+0 HETATM 12 C UNK 0 2.366 2.030 -2.149 0.00 0.00 C+0 HETATM 13 C UNK 0 1.519 3.297 -2.241 0.00 0.00 C+0 HETATM 14 C UNK 0 2.204 4.246 -3.233 0.00 0.00 C+0 HETATM 15 C UNK 0 1.438 3.903 -0.833 0.00 0.00 C+0 HETATM 16 O UNK 0 0.207 2.909 -2.712 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.771 3.832 -2.887 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.018 3.154 -3.370 0.00 0.00 C+0 HETATM 19 O UNK 0 -0.680 5.034 -2.689 0.00 0.00 O+0 HETATM 20 O UNK 0 2.947 -1.004 -3.684 0.00 0.00 O+0 HETATM 21 C UNK 0 4.051 -1.756 -3.934 0.00 0.00 C+0 HETATM 22 C UNK 0 4.017 -2.259 -5.344 0.00 0.00 C+0 HETATM 23 O UNK 0 4.944 -2.000 -3.135 0.00 0.00 O+0 HETATM 24 H UNK 0 -5.445 -2.397 -0.311 0.00 0.00 H+0 HETATM 25 H UNK 0 -5.894 -3.368 -1.817 0.00 0.00 H+0 HETATM 26 H UNK 0 -3.645 -3.399 -2.585 0.00 0.00 H+0 HETATM 27 H UNK 0 -2.082 -1.119 0.784 0.00 0.00 H+0 HETATM 28 H UNK 0 -3.391 -2.251 1.069 0.00 0.00 H+0 HETATM 29 H UNK 0 -3.681 -0.736 0.177 0.00 0.00 H+0 HETATM 30 H UNK 0 -1.418 -2.925 -2.498 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.227 -1.330 -0.125 0.00 0.00 H+0 HETATM 32 H UNK 0 0.903 -2.544 -2.699 0.00 0.00 H+0 HETATM 33 H UNK 0 2.951 -2.384 -1.402 0.00 0.00 H+0 HETATM 34 H UNK 0 3.435 -0.705 0.327 0.00 0.00 H+0 HETATM 35 H UNK 0 2.091 -1.743 0.807 0.00 0.00 H+0 HETATM 36 H UNK 0 1.779 -0.089 0.251 0.00 0.00 H+0 HETATM 37 H UNK 0 3.860 -0.131 -2.033 0.00 0.00 H+0 HETATM 38 H UNK 0 0.985 0.610 -2.874 0.00 0.00 H+0 HETATM 39 H UNK 0 3.376 2.177 -1.769 0.00 0.00 H+0 HETATM 40 H UNK 0 3.250 4.431 -2.962 0.00 0.00 H+0 HETATM 41 H UNK 0 1.705 5.218 -3.280 0.00 0.00 H+0 HETATM 42 H UNK 0 2.179 3.833 -4.249 0.00 0.00 H+0 HETATM 43 H UNK 0 0.875 3.247 -0.158 0.00 0.00 H+0 HETATM 44 H UNK 0 0.923 4.868 -0.832 0.00 0.00 H+0 HETATM 45 H UNK 0 2.433 4.068 -0.404 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.828 2.672 -4.332 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.352 2.422 -2.631 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.808 3.899 -3.504 0.00 0.00 H+0 HETATM 49 H UNK 0 4.916 -2.852 -5.539 0.00 0.00 H+0 HETATM 50 H UNK 0 4.000 -1.415 -6.038 0.00 0.00 H+0 HETATM 51 H UNK 0 3.141 -2.896 -5.489 0.00 0.00 H+0 CONECT 1 2 24 25 CONECT 2 1 3 26 CONECT 3 4 5 2 CONECT 4 3 27 28 29 CONECT 5 6 3 30 CONECT 6 7 5 31 CONECT 7 8 6 32 CONECT 8 7 9 10 33 CONECT 9 8 34 35 36 CONECT 10 20 11 8 37 CONECT 11 12 10 38 CONECT 12 11 13 39 CONECT 13 14 15 16 12 CONECT 14 13 40 41 42 CONECT 15 13 43 44 45 CONECT 16 13 17 CONECT 17 16 18 19 CONECT 18 17 46 47 48 CONECT 19 17 CONECT 20 10 21 CONECT 21 20 22 23 CONECT 22 21 49 50 51 CONECT 23 21 CONECT 24 1 CONECT 25 1 CONECT 26 2 CONECT 27 4 CONECT 28 4 CONECT 29 4 CONECT 30 5 CONECT 31 6 CONECT 32 7 CONECT 33 8 CONECT 34 9 CONECT 35 9 CONECT 36 9 CONECT 37 10 CONECT 38 11 CONECT 39 12 CONECT 40 14 CONECT 41 14 CONECT 42 14 CONECT 43 15 CONECT 44 15 CONECT 45 15 CONECT 46 18 CONECT 47 18 CONECT 48 18 CONECT 49 22 CONECT 50 22 CONECT 51 22 MASTER 0 0 0 0 0 0 0 0 51 0 100 0 END SMILES for NP0025567 ((3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene)[H]C([H])=C([H])C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(/[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0025567 ((3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene)InChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+/t15-,18-/m0/s1 3D Structure for NP0025567 ((3E,5E,9E)-8,11-diacetoxy-3,7,11-trimethyldodeca-1,3,5,9-tetraene) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C19H28O4 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 320.4290 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 320.19876 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3E,5S,6S,7E,9E)-2-(acetyloxy)-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3E,5S,6S,7E,9E)-2-(acetyloxy)-2,6,10-trimethyldodeca-3,7,9,11-tetraen-5-yl acetate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]C([H])=C([H])C(=C(/[H])\C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C(\[H])=C(/[H])C(OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H] | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C19H28O4/c1-8-14(2)10-9-11-15(3)18(22-16(4)20)12-13-19(6,7)23-17(5)21/h8-13,15,18H,1H2,2-7H3/b11-9+,13-12+,14-10+/t15-,18-/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GYTQVGSRQSVLQM-WLHQOONYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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