Showing NP-Card for stolonoxide E (NP0035033)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 18:35:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:05:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0035033 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | stolonoxide E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | stolonoxide E is found in Stolonica socialis. It was first documented in 2010 (Reyes, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0035033 (stolonoxide E)Mrv1652306202120353D 65 67 0 0 0 0 999 V2000 -0.5188 -4.3363 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -4.4238 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -5.6019 3.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -3.3324 3.4379 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0407 -2.0522 2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8818 -2.1421 1.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9383 -0.7807 0.6337 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2588 0.3350 1.6382 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2100 1.7315 0.9866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4107 2.8809 1.9650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0077 3.3493 2.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2640 3.0566 0.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2605 4.2490 -0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3345 3.9175 -1.3768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8428 3.6584 -1.3378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4013 3.1242 -2.6619 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8511 1.7637 -3.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0833 0.6384 -2.0959 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4511 -0.7084 -2.5169 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0641 -1.2332 -3.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -1.9571 -4.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -2.3362 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -3.0092 -3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 -3.5949 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -3.0854 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -1.7437 -1.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9369 1.9488 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.2447 2.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -1.0004 3.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -6.2218 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -3.6776 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -3.1363 4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.7897 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -2.4332 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -2.8992 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -0.6001 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -0.8005 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.1840 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 1.7717 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 2.6059 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 3.6880 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 4.3971 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 2.7470 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 2.7537 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 5.0926 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 4.5796 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 4.7609 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 3.0614 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 2.9698 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 4.6018 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 3.0478 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 3.8589 -3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.8471 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.5069 -4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 0.5165 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 0.9237 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.5139 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 -1.0186 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -2.2689 -5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -2.0517 -5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -3.2376 -3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -4.6106 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -3.7560 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -1.3022 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -1.9362 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 13 14 1 0 0 0 0 10 9 1 0 0 0 0 14 15 1 0 0 0 0 29 5 1 0 0 0 0 15 16 1 0 0 0 0 28 8 1 0 0 0 0 16 17 1 0 0 0 0 8 7 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 6 1 0 0 0 0 12 44 1 1 0 0 0 6 5 1 0 0 0 0 8 38 1 1 0 0 0 29 28 1 0 0 0 0 5 33 1 6 0 0 0 5 4 1 0 0 0 0 9 39 1 6 0 0 0 9 27 1 0 0 0 0 4 2 1 0 0 0 0 2 3 1 0 0 0 0 27 12 1 0 0 0 0 2 1 2 0 0 0 0 8 9 1 0 0 0 0 12 11 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 19 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 3 30 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 M END 3D MOL for NP0035033 (stolonoxide E)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 -0.5188 -4.3363 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -4.4238 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -5.6019 3.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -3.3324 3.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -2.0522 2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8818 -2.1421 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -0.7807 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.3350 1.6382 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2100 1.7315 0.9866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4107 2.8809 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 3.3493 2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 3.0566 0.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2605 4.2490 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 3.9175 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 3.6584 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 3.1242 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 1.7637 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.6384 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 -0.7084 -2.5169 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0641 -1.2332 -3.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -1.9571 -4.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -2.3362 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -3.0092 -3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 -3.5949 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -3.0854 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -1.7437 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 1.9488 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.2447 2.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -1.0004 3.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -6.2218 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -3.6776 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -3.1363 4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.7897 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -2.4332 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -2.8992 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -0.6001 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -0.8005 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.1840 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 1.7717 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 2.6059 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 3.6880 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 4.3971 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 2.7470 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 2.7537 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 5.0926 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 4.5796 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 4.7609 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 3.0614 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 2.9698 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 4.6018 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 3.0478 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 3.8589 -3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.8471 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.5069 -4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 0.5165 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 0.9237 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.5139 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 -1.0186 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -2.2689 -5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -2.0517 -5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -3.2376 -3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -4.6106 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -3.7560 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -1.3022 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -1.9362 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 11 10 1 0 13 14 1 0 10 9 1 0 14 15 1 0 29 5 1 0 15 16 1 0 28 8 1 0 16 17 1 0 8 7 1 0 17 18 1 0 18 19 1 0 7 6 1 0 12 44 1 1 6 5 1 0 8 38 1 1 29 28 1 0 5 33 1 6 5 4 1 0 9 39 1 6 9 27 1 0 4 2 1 0 2 3 1 0 27 12 1 0 2 1 2 0 8 9 1 0 12 11 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 19 1 0 11 42 1 0 11 43 1 0 10 40 1 0 10 41 1 0 7 36 1 0 7 37 1 0 6 34 1 0 6 35 1 0 4 31 1 0 4 32 1 0 3 30 1 0 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 6 20 58 1 0 21 59 1 0 22 60 1 0 23 61 1 0 24 62 1 0 25 63 1 0 26 64 1 0 26 65 1 0 M END 3D SDF for NP0035033 (stolonoxide E)Mrv1652306202120353D 65 67 0 0 0 0 999 V2000 -0.5188 -4.3363 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -4.4238 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -5.6019 3.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -3.3324 3.4379 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0407 -2.0522 2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8818 -2.1421 1.3328 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9383 -0.7807 0.6337 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2588 0.3350 1.6382 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2100 1.7315 0.9866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4107 2.8809 1.9650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0077 3.3493 2.2611 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2640 3.0566 0.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2605 4.2490 -0.0011 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3345 3.9175 -1.3768 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8428 3.6584 -1.3378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4013 3.1242 -2.6619 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8511 1.7637 -3.1140 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0833 0.6384 -2.0959 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4511 -0.7084 -2.5169 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0641 -1.2332 -3.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -1.9571 -4.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -2.3362 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -3.0092 -3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 -3.5949 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -3.0854 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -1.7437 -1.3909 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9369 1.9488 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.2447 2.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -1.0004 3.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -6.2218 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -3.6776 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -3.1363 4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.7897 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -2.4332 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -2.8992 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -0.6001 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -0.8005 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.1840 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 1.7717 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 2.6059 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 3.6880 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 4.3971 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 2.7470 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 2.7537 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 5.0926 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 4.5796 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 4.7609 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 3.0614 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 2.9698 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 4.6018 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 3.0478 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 3.8589 -3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.8471 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.5069 -4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 0.5165 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 0.9237 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.5139 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 -1.0186 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -2.2689 -5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -2.0517 -5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -3.2376 -3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -4.6106 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -3.7560 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -1.3022 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -1.9362 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 11 10 1 0 0 0 0 13 14 1 0 0 0 0 10 9 1 0 0 0 0 14 15 1 0 0 0 0 29 5 1 0 0 0 0 15 16 1 0 0 0 0 28 8 1 0 0 0 0 16 17 1 0 0 0 0 8 7 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 7 6 1 0 0 0 0 12 44 1 1 0 0 0 6 5 1 0 0 0 0 8 38 1 1 0 0 0 29 28 1 0 0 0 0 5 33 1 6 0 0 0 5 4 1 0 0 0 0 9 39 1 6 0 0 0 9 27 1 0 0 0 0 4 2 1 0 0 0 0 2 3 1 0 0 0 0 27 12 1 0 0 0 0 2 1 2 0 0 0 0 8 9 1 0 0 0 0 12 11 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 19 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 3 30 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 M END > <DATABASE_ID> NP0035033 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@]([H])(C([H])([H])C1([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C2([H])[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H36O5/c25-24(26)18-21-15-17-23(29-28-21)22-16-14-20(27-22)13-9-5-4-8-12-19-10-6-2-1-3-7-11-19/h1-3,6-7,10,19-23H,4-5,8-9,11-18H2,(H,25,26)/b2-1-,7-3-,10-6-/t19-,20-,21+,22+,23+/m1/s1 > <INCHI_KEY> DIHXQPVNIPQBLK-VGYLWKKQSA-N > <FORMULA> C24H36O5 > <MOLECULAR_WEIGHT> 404.547 > <EXACT_MASS> 404.256274259 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 45.52375299992917 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 2-[(3S,6S)-6-[(2S,5R)-5-{6-[(1S,2Z,4Z,6Z)-cycloocta-2,4,6-trien-1-yl]hexyl}oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid > <ALOGPS_LOGP> 6.13 > <JCHEM_LOGP> 5.534516669333334 > <ALOGPS_LOGS> -5.95 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.087493066105701 > <JCHEM_PKA_STRONGEST_BASIC> -4.097712856971087 > <JCHEM_POLAR_SURFACE_AREA> 64.99000000000001 > <JCHEM_REFRACTIVITY> 115.66390000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.50e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S)-6-[(2S,5R)-5-{6-[(1S,2Z,4Z,6Z)-cycloocta-2,4,6-trien-1-yl]hexyl}oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0035033 (stolonoxide E)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 -0.5188 -4.3363 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 -4.4238 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4405 -5.6019 3.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0889 -3.3324 3.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -2.0522 2.6119 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8818 -2.1421 1.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -0.7807 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.3350 1.6382 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2100 1.7315 0.9866 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4107 2.8809 1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 3.3493 2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 3.0566 0.9686 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2605 4.2490 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 3.9175 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 3.6584 -1.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 3.1242 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 1.7637 -3.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.6384 -2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 -0.7084 -2.5169 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0641 -1.2332 -3.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -1.9571 -4.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -2.3362 -4.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 -3.0092 -3.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 -3.5949 -2.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9465 -3.0854 -1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 -1.7437 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 1.9488 0.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.2447 2.7058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6062 -1.0004 3.4133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -6.2218 2.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 -3.6776 3.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -3.1363 4.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 -1.7897 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9087 -2.4332 1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4871 -2.8992 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9581 -0.6001 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -0.8005 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2606 0.1840 2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 1.7717 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 2.6059 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 3.6880 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 4.3971 2.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5848 2.7470 3.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 2.7537 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 5.0926 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 4.5796 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1439 4.7609 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 3.0614 -1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 2.9698 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 4.6018 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 3.0478 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 3.8589 -3.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.8471 -3.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3404 1.5069 -4.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 0.5165 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 0.9237 -1.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3795 -0.5139 -2.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1156 -1.0186 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -2.2689 -5.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -2.0517 -5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -3.2376 -3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2705 -4.6106 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -3.7560 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 -1.3022 -0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6979 -1.9362 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 11 10 1 0 13 14 1 0 10 9 1 0 14 15 1 0 29 5 1 0 15 16 1 0 28 8 1 0 16 17 1 0 8 7 1 0 17 18 1 0 18 19 1 0 7 6 1 0 12 44 1 1 6 5 1 0 8 38 1 1 29 28 1 0 5 33 1 6 5 4 1 0 9 39 1 6 9 27 1 0 4 2 1 0 2 3 1 0 27 12 1 0 2 1 2 0 8 9 1 0 12 11 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 19 1 0 11 42 1 0 11 43 1 0 10 40 1 0 10 41 1 0 7 36 1 0 7 37 1 0 6 34 1 0 6 35 1 0 4 31 1 0 4 32 1 0 3 30 1 0 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 6 20 58 1 0 21 59 1 0 22 60 1 0 23 61 1 0 24 62 1 0 25 63 1 0 26 64 1 0 26 65 1 0 M END PDB for NP0035033 (stolonoxide E)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 O UNK 0 -0.519 -4.336 1.898 0.00 0.00 O+0 HETATM 2 C UNK 0 0.259 -4.424 2.832 0.00 0.00 C+0 HETATM 3 O UNK 0 0.441 -5.602 3.461 0.00 0.00 O+0 HETATM 4 C UNK 0 1.089 -3.332 3.438 0.00 0.00 C+0 HETATM 5 C UNK 0 1.041 -2.052 2.612 0.00 0.00 C+0 HETATM 6 C UNK 0 1.882 -2.142 1.333 0.00 0.00 C+0 HETATM 7 C UNK 0 1.938 -0.781 0.634 0.00 0.00 C+0 HETATM 8 C UNK 0 2.259 0.335 1.638 0.00 0.00 C+0 HETATM 9 C UNK 0 2.210 1.732 0.987 0.00 0.00 C+0 HETATM 10 C UNK 0 2.411 2.881 1.965 0.00 0.00 C+0 HETATM 11 C UNK 0 1.008 3.349 2.261 0.00 0.00 C+0 HETATM 12 C UNK 0 0.264 3.057 0.969 0.00 0.00 C+0 HETATM 13 C UNK 0 0.261 4.249 -0.001 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.335 3.918 -1.377 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.843 3.658 -1.338 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.401 3.124 -2.662 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.851 1.764 -3.114 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.083 0.638 -2.096 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.451 -0.708 -2.517 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.064 -1.233 -3.797 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.399 -1.957 -4.709 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.014 -2.336 -4.582 0.00 0.00 C+0 HETATM 23 C UNK 0 0.548 -3.009 -3.566 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.079 -3.595 -2.401 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.947 -3.085 -1.513 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.625 -1.744 -1.391 0.00 0.00 C+0 HETATM 27 O UNK 0 0.937 1.949 0.350 0.00 0.00 O+0 HETATM 28 O UNK 0 1.303 0.245 2.706 0.00 0.00 O+0 HETATM 29 O UNK 0 1.606 -1.000 3.413 0.00 0.00 O+0 HETATM 30 H UNK 0 -0.160 -6.222 2.995 0.00 0.00 H+0 HETATM 31 H UNK 0 2.124 -3.678 3.543 0.00 0.00 H+0 HETATM 32 H UNK 0 0.704 -3.136 4.446 0.00 0.00 H+0 HETATM 33 H UNK 0 0.002 -1.790 2.375 0.00 0.00 H+0 HETATM 34 H UNK 0 2.909 -2.433 1.588 0.00 0.00 H+0 HETATM 35 H UNK 0 1.487 -2.899 0.648 0.00 0.00 H+0 HETATM 36 H UNK 0 0.958 -0.600 0.178 0.00 0.00 H+0 HETATM 37 H UNK 0 2.678 -0.801 -0.174 0.00 0.00 H+0 HETATM 38 H UNK 0 3.261 0.184 2.062 0.00 0.00 H+0 HETATM 39 H UNK 0 2.978 1.772 0.205 0.00 0.00 H+0 HETATM 40 H UNK 0 2.975 2.606 2.861 0.00 0.00 H+0 HETATM 41 H UNK 0 2.962 3.688 1.467 0.00 0.00 H+0 HETATM 42 H UNK 0 0.957 4.397 2.571 0.00 0.00 H+0 HETATM 43 H UNK 0 0.585 2.747 3.073 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.763 2.754 1.193 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.278 5.093 0.447 0.00 0.00 H+0 HETATM 46 H UNK 0 1.293 4.580 -0.170 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.144 4.761 -2.052 0.00 0.00 H+0 HETATM 48 H UNK 0 0.201 3.061 -1.798 0.00 0.00 H+0 HETATM 49 H UNK 0 -2.107 2.970 -0.531 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.352 4.602 -1.103 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.492 3.048 -2.570 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.208 3.859 -3.454 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.782 1.847 -3.338 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.340 1.507 -4.061 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.161 0.517 -1.928 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.644 0.924 -1.134 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.380 -0.514 -2.654 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.116 -1.019 -3.973 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.902 -2.269 -5.621 0.00 0.00 H+0 HETATM 60 H UNK 0 0.614 -2.052 -5.424 0.00 0.00 H+0 HETATM 61 H UNK 0 1.610 -3.238 -3.649 0.00 0.00 H+0 HETATM 62 H UNK 0 0.271 -4.611 -2.207 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.227 -3.756 -0.698 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.277 -1.302 -0.448 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.698 -1.936 -1.251 0.00 0.00 H+0 CONECT 1 2 CONECT 2 4 3 1 CONECT 3 2 30 CONECT 4 5 2 31 32 CONECT 5 29 6 33 4 CONECT 6 7 5 34 35 CONECT 7 8 6 36 37 CONECT 8 28 7 38 9 CONECT 9 10 39 27 8 CONECT 10 11 9 40 41 CONECT 11 10 12 42 43 CONECT 12 13 44 27 11 CONECT 13 12 14 45 46 CONECT 14 13 15 47 48 CONECT 15 14 16 49 50 CONECT 16 15 17 51 52 CONECT 17 16 18 53 54 CONECT 18 17 19 55 56 CONECT 19 18 20 26 57 CONECT 20 19 21 58 CONECT 21 20 22 59 CONECT 22 21 23 60 CONECT 23 22 24 61 CONECT 24 23 25 62 CONECT 25 24 26 63 CONECT 26 25 19 64 65 CONECT 27 9 12 CONECT 28 8 29 CONECT 29 5 28 CONECT 30 3 CONECT 31 4 CONECT 32 4 CONECT 33 5 CONECT 34 6 CONECT 35 6 CONECT 36 7 CONECT 37 7 CONECT 38 8 CONECT 39 9 CONECT 40 10 CONECT 41 10 CONECT 42 11 CONECT 43 11 CONECT 44 12 CONECT 45 13 CONECT 46 13 CONECT 47 14 CONECT 48 14 CONECT 49 15 CONECT 50 15 CONECT 51 16 CONECT 52 16 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 20 CONECT 59 21 CONECT 60 22 CONECT 61 23 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 26 MASTER 0 0 0 0 0 0 0 0 65 0 134 0 END SMILES for NP0035033 (stolonoxide E)[H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@]([H])(C([H])([H])C1([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C2([H])[H])C([H])([H])C1([H])[H] INCHI for NP0035033 (stolonoxide E)InChI=1S/C24H36O5/c25-24(26)18-21-15-17-23(29-28-21)22-16-14-20(27-22)13-9-5-4-8-12-19-10-6-2-1-3-7-11-19/h1-3,6-7,10,19-23H,4-5,8-9,11-18H2,(H,25,26)/b2-1-,7-3-,10-6-/t19-,20-,21+,22+,23+/m1/s1 3D Structure for NP0035033 (stolonoxide E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H36O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 404.5470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 404.25627 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S)-6-[(2S,5R)-5-{6-[(1S,2Z,4Z,6Z)-cycloocta-2,4,6-trien-1-yl]hexyl}oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S)-6-[(2S,5R)-5-{6-[(1S,2Z,4Z,6Z)-cycloocta-2,4,6-trien-1-yl]hexyl}oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@]([H])(C([H])([H])C1([H])[H])[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]2([H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C2([H])[H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H36O5/c25-24(26)18-21-15-17-23(29-28-21)22-16-14-20(27-22)13-9-5-4-8-12-19-10-6-2-1-3-7-11-19/h1-3,6-7,10,19-23H,4-5,8-9,11-18H2,(H,25,26)/b2-1-,7-3-,10-6-/t19-,20-,21+,22+,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DIHXQPVNIPQBLK-VGYLWKKQSA-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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