Showing NP-Card for 2,5,10,14-Phytatetraene-1,7,13-triol (NP0031398)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 22:29:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:59:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0031398 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 2,5,10,14-Phytatetraene-1,7,13-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 2,5,10,14-Phytatetraene-1,7,13-triol is found in Bifurcaria bifurcata. It was first documented in 2005 (Ortalo-Magne, A., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0031398 ( 2,5,10,14-Phytatetraene-1,7,13-triol)Mrv1652306202100293D 57 56 0 0 0 0 999 V2000 0.8378 -3.5965 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 -2.8299 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -3.6819 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -1.5011 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -0.4801 2.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5713 0.0662 3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 0.6708 1.9025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8021 0.2503 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.3732 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 0.4535 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 0.1153 -1.7544 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8200 -1.2418 -2.3675 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4828 -1.3152 -3.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3727 -2.6900 -3.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -0.3509 -4.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.1178 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -0.2997 -2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -0.1884 -1.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0251 1.0760 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 2.3721 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 0.9972 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 2.1071 1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4508 1.7078 2.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -4.0675 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -4.3836 3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.9804 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -4.1617 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -4.4615 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.1004 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.0744 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -0.9322 3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 0.5105 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 1.3721 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.2618 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -1.2865 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -0.6505 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 0.3250 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 0.9206 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 0.1128 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 0.9236 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -1.4877 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -2.0162 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -3.5046 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -2.8547 -4.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -2.7618 -4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 0.5232 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -1.7298 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 0.2976 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 -0.1998 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.0798 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.3603 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 3.2423 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 2.5241 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 0.0131 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 3.0474 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 2.2624 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 2.4183 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 6 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 8 10 2 0 0 0 0 5 7 1 0 0 0 0 21 22 1 0 0 0 0 2 1 1 0 0 0 0 22 23 1 0 0 0 0 19 21 2 0 0 0 0 10 11 1 0 0 0 0 19 20 1 0 0 0 0 13 16 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 1 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 6 32 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 M END 3D MOL for NP0031398 ( 2,5,10,14-Phytatetraene-1,7,13-triol)RDKit 3D 57 56 0 0 0 0 0 0 0 0999 V2000 0.8378 -3.5965 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 -2.8299 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -3.6819 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -1.5011 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -0.4801 2.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5713 0.0662 3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 0.6708 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 0.2503 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.3732 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 0.4535 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 0.1153 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -1.2418 -2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -1.3152 -3.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3727 -2.6900 -3.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -0.3509 -4.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.1178 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -0.2997 -2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -0.1884 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 1.0760 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 2.3721 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 0.9972 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 2.1071 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 1.7078 2.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -4.0675 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -4.3836 3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.9804 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -4.1617 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -4.4615 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.1004 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.0744 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -0.9322 3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 0.5105 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 1.3721 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.2618 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -1.2865 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -0.6505 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 0.3250 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 0.9206 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 0.1128 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 0.9236 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -1.4877 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -2.0162 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -3.5046 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -2.8547 -4.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -2.7618 -4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 0.5232 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -1.7298 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 0.2976 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 -0.1998 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.0798 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.3603 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 3.2423 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 2.5241 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 0.0131 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 3.0474 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 2.2624 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 2.4183 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 3 4 5 1 0 5 6 1 0 11 12 1 0 13 15 1 6 7 8 1 0 12 13 1 0 16 17 2 0 17 18 1 0 8 9 1 0 18 19 1 0 8 10 2 0 5 7 1 0 21 22 1 0 2 1 1 0 22 23 1 0 19 21 2 0 10 11 1 0 19 20 1 0 13 16 1 0 2 3 1 0 13 14 1 0 4 30 1 0 5 31 1 1 7 33 1 0 7 34 1 0 10 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 12 42 1 0 9 35 1 0 9 36 1 0 9 37 1 0 1 24 1 0 1 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 3 29 1 0 6 32 1 0 15 46 1 0 16 47 1 0 17 48 1 0 18 49 1 0 18 50 1 0 21 54 1 0 22 55 1 0 22 56 1 0 23 57 1 0 20 51 1 0 20 52 1 0 20 53 1 0 14 43 1 0 14 44 1 0 14 45 1 0 M END 3D SDF for NP0031398 ( 2,5,10,14-Phytatetraene-1,7,13-triol)Mrv1652306202100293D 57 56 0 0 0 0 999 V2000 0.8378 -3.5965 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 -2.8299 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -3.6819 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -1.5011 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -0.4801 2.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5713 0.0662 3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 0.6708 1.9025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8021 0.2503 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.3732 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 0.4535 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 0.1153 -1.7544 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8200 -1.2418 -2.3675 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4828 -1.3152 -3.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3727 -2.6900 -3.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -0.3509 -4.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.1178 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -0.2997 -2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -0.1884 -1.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0251 1.0760 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 2.3721 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 0.9972 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 2.1071 1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4508 1.7078 2.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -4.0675 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -4.3836 3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.9804 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -4.1617 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -4.4615 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.1004 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.0744 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -0.9322 3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 0.5105 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 1.3721 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.2618 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -1.2865 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -0.6505 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 0.3250 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 0.9206 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 0.1128 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 0.9236 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -1.4877 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -2.0162 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -3.5046 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -2.8547 -4.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -2.7618 -4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 0.5232 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -1.7298 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 0.2976 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 -0.1998 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.0798 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.3603 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 3.2423 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 2.5241 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 0.0131 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 3.0474 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 2.2624 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 2.4183 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 3 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 6 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 8 10 2 0 0 0 0 5 7 1 0 0 0 0 21 22 1 0 0 0 0 2 1 1 0 0 0 0 22 23 1 0 0 0 0 19 21 2 0 0 0 0 10 11 1 0 0 0 0 19 20 1 0 0 0 0 13 16 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 4 30 1 0 0 0 0 5 31 1 1 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 1 24 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 6 32 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 M END > <DATABASE_ID> NP0031398 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H34O3/c1-16(2)14-19(22)15-18(4)9-7-12-20(5,23)11-6-8-17(3)10-13-21/h6,9-11,14,19,21-23H,7-8,12-13,15H2,1-5H3/b11-6+,17-10+,18-9+/t19-,20+/m0/s1 > <INCHI_KEY> XVUHXGFVXWXCFD-HYEJLCSDSA-N > <FORMULA> C20H34O3 > <MOLECULAR_WEIGHT> 322.489 > <EXACT_MASS> 322.250794955 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 57 > <JCHEM_AVERAGE_POLARIZABILITY> 38.03991348214338 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2E,5E,7S,10E,13R)-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraene-1,7,13-triol > <ALOGPS_LOGP> 3.57 > <JCHEM_LOGP> 3.397405108666666 > <ALOGPS_LOGS> -3.99 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 18.238812206099446 > <JCHEM_PKA_STRONGEST_ACIDIC> 16.401482871206717 > <JCHEM_PKA_STRONGEST_BASIC> -0.9693440960389418 > <JCHEM_POLAR_SURFACE_AREA> 60.69 > <JCHEM_REFRACTIVITY> 102.1745 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.30e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,5E,7S,10E,13R)-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraene-1,7,13-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0031398 ( 2,5,10,14-Phytatetraene-1,7,13-triol)RDKit 3D 57 56 0 0 0 0 0 0 0 0999 V2000 0.8378 -3.5965 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2491 -2.8299 1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 -3.6819 1.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -1.5011 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -0.4801 2.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5713 0.0662 3.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 0.6708 1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 0.2503 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.3732 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 0.4535 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1973 0.1153 -1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -1.2418 -2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -1.3152 -3.1438 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3727 -2.6900 -3.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -0.3509 -4.1974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -1.1178 -2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7821 -0.2997 -2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0037 -0.1884 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 1.0760 -0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8866 2.3721 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 0.9972 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 2.1071 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4508 1.7078 2.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -4.0675 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4004 -4.3836 3.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4612 -2.9804 3.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -4.1617 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 -4.4615 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.1004 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 -1.0744 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -0.9322 3.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2953 0.5105 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4157 1.3721 2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0398 1.2618 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9198 -1.2865 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -0.6505 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6618 0.3250 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 0.9206 -0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2724 0.1128 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0618 0.9236 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -1.4877 -3.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -2.0162 -1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 -3.5046 -3.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 -2.8547 -4.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -2.7618 -4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4053 0.5232 -3.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 -1.7298 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 0.2976 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 -0.1998 -2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.0798 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5229 2.3603 -2.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 3.2423 -0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8494 2.5241 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 0.0131 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8478 3.0474 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2751 2.2624 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 2.4183 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 4 2 2 3 4 5 1 0 5 6 1 0 11 12 1 0 13 15 1 6 7 8 1 0 12 13 1 0 16 17 2 0 17 18 1 0 8 9 1 0 18 19 1 0 8 10 2 0 5 7 1 0 21 22 1 0 2 1 1 0 22 23 1 0 19 21 2 0 10 11 1 0 19 20 1 0 13 16 1 0 2 3 1 0 13 14 1 0 4 30 1 0 5 31 1 1 7 33 1 0 7 34 1 0 10 38 1 0 11 39 1 0 11 40 1 0 12 41 1 0 12 42 1 0 9 35 1 0 9 36 1 0 9 37 1 0 1 24 1 0 1 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 3 29 1 0 6 32 1 0 15 46 1 0 16 47 1 0 17 48 1 0 18 49 1 0 18 50 1 0 21 54 1 0 22 55 1 0 22 56 1 0 23 57 1 0 20 51 1 0 20 52 1 0 20 53 1 0 14 43 1 0 14 44 1 0 14 45 1 0 M END PDB for NP0031398 ( 2,5,10,14-Phytatetraene-1,7,13-triol)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 C UNK 0 0.838 -3.596 2.580 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.249 -2.830 1.880 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.147 -3.682 1.021 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.456 -1.501 1.978 0.00 0.00 C+0 HETATM 5 C UNK 0 0.319 -0.480 2.768 0.00 0.00 C+0 HETATM 6 O UNK 0 -0.571 0.066 3.744 0.00 0.00 O+0 HETATM 7 C UNK 0 0.878 0.671 1.903 0.00 0.00 C+0 HETATM 8 C UNK 0 1.802 0.250 0.771 0.00 0.00 C+0 HETATM 9 C UNK 0 3.102 -0.373 1.202 0.00 0.00 C+0 HETATM 10 C UNK 0 1.429 0.454 -0.509 0.00 0.00 C+0 HETATM 11 C UNK 0 2.197 0.115 -1.754 0.00 0.00 C+0 HETATM 12 C UNK 0 1.820 -1.242 -2.368 0.00 0.00 C+0 HETATM 13 C UNK 0 0.483 -1.315 -3.144 0.00 0.00 C+0 HETATM 14 C UNK 0 0.373 -2.690 -3.817 0.00 0.00 C+0 HETATM 15 O UNK 0 0.508 -0.351 -4.197 0.00 0.00 O+0 HETATM 16 C UNK 0 -0.742 -1.118 -2.274 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.782 -0.300 -2.517 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.004 -0.188 -1.647 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.025 1.076 -0.806 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.887 2.372 -1.560 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.213 0.997 0.528 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.250 2.107 1.525 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.451 1.708 2.633 0.00 0.00 O+0 HETATM 24 H UNK 0 1.497 -4.067 1.843 0.00 0.00 H+0 HETATM 25 H UNK 0 0.400 -4.384 3.203 0.00 0.00 H+0 HETATM 26 H UNK 0 1.461 -2.980 3.230 0.00 0.00 H+0 HETATM 27 H UNK 0 -0.567 -4.162 0.226 0.00 0.00 H+0 HETATM 28 H UNK 0 -1.623 -4.462 1.626 0.00 0.00 H+0 HETATM 29 H UNK 0 -1.945 -3.100 0.547 0.00 0.00 H+0 HETATM 30 H UNK 0 -1.282 -1.074 1.413 0.00 0.00 H+0 HETATM 31 H UNK 0 1.140 -0.932 3.329 0.00 0.00 H+0 HETATM 32 H UNK 0 -1.295 0.510 3.252 0.00 0.00 H+0 HETATM 33 H UNK 0 1.416 1.372 2.555 0.00 0.00 H+0 HETATM 34 H UNK 0 0.040 1.262 1.509 0.00 0.00 H+0 HETATM 35 H UNK 0 2.920 -1.287 1.776 0.00 0.00 H+0 HETATM 36 H UNK 0 3.749 -0.651 0.366 0.00 0.00 H+0 HETATM 37 H UNK 0 3.662 0.325 1.832 0.00 0.00 H+0 HETATM 38 H UNK 0 0.461 0.921 -0.692 0.00 0.00 H+0 HETATM 39 H UNK 0 3.272 0.113 -1.544 0.00 0.00 H+0 HETATM 40 H UNK 0 2.062 0.924 -2.482 0.00 0.00 H+0 HETATM 41 H UNK 0 2.627 -1.488 -3.073 0.00 0.00 H+0 HETATM 42 H UNK 0 1.845 -2.016 -1.589 0.00 0.00 H+0 HETATM 43 H UNK 0 0.366 -3.505 -3.084 0.00 0.00 H+0 HETATM 44 H UNK 0 1.208 -2.855 -4.508 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.540 -2.762 -4.421 0.00 0.00 H+0 HETATM 46 H UNK 0 0.405 0.523 -3.787 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.765 -1.730 -1.373 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.799 0.298 -3.426 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.891 -0.200 -2.292 0.00 0.00 H+0 HETATM 50 H UNK 0 -3.086 -1.080 -1.012 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.523 2.360 -2.452 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.192 3.242 -0.974 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.849 2.524 -1.875 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.360 0.013 0.972 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.848 3.047 1.143 0.00 0.00 H+0 HETATM 56 H UNK 0 -4.275 2.262 1.875 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.538 2.418 3.295 0.00 0.00 H+0 CONECT 1 2 24 25 26 CONECT 2 4 1 3 CONECT 3 2 27 28 29 CONECT 4 2 5 30 CONECT 5 4 6 7 31 CONECT 6 5 32 CONECT 7 8 5 33 34 CONECT 8 7 9 10 CONECT 9 8 35 36 37 CONECT 10 8 11 38 CONECT 11 12 10 39 40 CONECT 12 11 13 41 42 CONECT 13 15 12 16 14 CONECT 14 13 43 44 45 CONECT 15 13 46 CONECT 16 17 13 47 CONECT 17 16 18 48 CONECT 18 17 19 49 50 CONECT 19 18 21 20 CONECT 20 19 51 52 53 CONECT 21 22 19 54 CONECT 22 21 23 55 56 CONECT 23 22 57 CONECT 24 1 CONECT 25 1 CONECT 26 1 CONECT 27 3 CONECT 28 3 CONECT 29 3 CONECT 30 4 CONECT 31 5 CONECT 32 6 CONECT 33 7 CONECT 34 7 CONECT 35 9 CONECT 36 9 CONECT 37 9 CONECT 38 10 CONECT 39 11 CONECT 40 11 CONECT 41 12 CONECT 42 12 CONECT 43 14 CONECT 44 14 CONECT 45 14 CONECT 46 15 CONECT 47 16 CONECT 48 17 CONECT 49 18 CONECT 50 18 CONECT 51 20 CONECT 52 20 CONECT 53 20 CONECT 54 21 CONECT 55 22 CONECT 56 22 CONECT 57 23 MASTER 0 0 0 0 0 0 0 0 57 0 112 0 END SMILES for NP0031398 ( 2,5,10,14-Phytatetraene-1,7,13-triol)[H]OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0031398 ( 2,5,10,14-Phytatetraene-1,7,13-triol)InChI=1S/C20H34O3/c1-16(2)14-19(22)15-18(4)9-7-12-20(5,23)11-6-8-17(3)10-13-21/h6,9-11,14,19,21-23H,7-8,12-13,15H2,1-5H3/b11-6+,17-10+,18-9+/t19-,20+/m0/s1 3D Structure for NP0031398 ( 2,5,10,14-Phytatetraene-1,7,13-triol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H34O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 322.4890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 322.25079 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,5E,7S,10E,13R)-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraene-1,7,13-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,5E,7S,10E,13R)-3,7,11,15-tetramethylhexadeca-2,5,10,14-tetraene-1,7,13-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C(\[H])=C(/[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H34O3/c1-16(2)14-19(22)15-18(4)9-7-12-20(5,23)11-6-8-17(3)10-13-21/h6,9-11,14,19,21-23H,7-8,12-13,15H2,1-5H3/b11-6+,17-10+,18-9+/t19-,20+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XVUHXGFVXWXCFD-HYEJLCSDSA-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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