Showing NP-Card for salpichrolide U (NP0043000)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:31:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043000 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | salpichrolide U | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | salpichrolide U is found in S. origanifolia and S. tristis var. lehmannii. It was first documented in 2013 (Nicotra, V. E., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043000 (salpichrolide U)Mrv1652306212102313D 59 63 0 0 0 0 999 V2000 1.7967 -4.3013 -6.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -2.8958 -6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -2.6677 -7.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.7932 -5.5131 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6938 -0.4069 -6.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4127 -0.1342 -6.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 0.7188 -5.1809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0345 2.1025 -5.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 0.7127 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.9009 -3.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.8766 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.6667 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.4875 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 0.5067 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.2087 -0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4470 0.5082 1.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0163 -0.0651 1.0593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7655 0.6745 -0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1453 2.1254 0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5367 2.3225 1.7367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3842 2.3814 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 1.2880 2.8131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9351 1.3856 4.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1855 0.6211 5.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -0.3186 4.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.7365 3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -1.6532 3.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -0.0882 2.4020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 -1.0129 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -4.3852 -5.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -5.0024 -6.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.5497 -5.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -1.9532 -4.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.9049 -4.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.3979 -6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -0.7989 -7.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 0.5432 -4.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 2.3770 -6.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 2.8768 -5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 2.1291 -6.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.0635 -4.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 1.0241 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 0.3559 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -0.8512 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.7979 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 1.5914 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 0.0824 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -1.1148 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.1145 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 2.4445 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 2.8142 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 3.0853 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 2.4358 4.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.0170 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 0.8761 6.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.8432 5.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -1.2241 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.5626 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -1.9828 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 25 26 1 0 0 0 0 13 12 1 0 0 0 0 24 23 1 0 0 0 0 12 11 2 0 0 0 0 28 17 1 0 0 0 0 11 10 1 0 0 0 0 22 20 1 0 0 0 0 10 9 2 0 0 0 0 20 19 1 0 0 0 0 9 14 1 0 0 0 0 14 13 2 0 0 0 0 19 18 1 0 0 0 0 9 7 1 0 0 0 0 17 18 1 0 0 0 0 7 5 1 0 0 0 0 5 6 1 0 0 0 0 23 22 1 0 0 0 0 28 26 1 0 0 0 0 28 22 1 0 0 0 0 5 4 1 0 0 0 0 2 4 1 0 0 0 0 26 27 2 0 0 0 0 22 21 1 1 0 0 0 20 21 1 0 0 0 0 17 16 1 0 0 0 0 7 8 1 0 0 0 0 18 12 1 0 0 0 0 5 35 1 6 0 0 0 13 15 1 0 0 0 0 2 1 1 0 0 0 0 15 16 1 0 0 0 0 28 29 1 6 0 0 0 25 24 2 0 0 0 0 2 3 2 0 0 0 0 25 56 1 0 0 0 0 24 55 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 20 52 1 6 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 17 48 1 6 0 0 0 18 49 1 6 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 11 42 1 0 0 0 0 10 41 1 0 0 0 0 14 43 1 0 0 0 0 7 37 1 1 0 0 0 6 36 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END 3D MOL for NP0043000 (salpichrolide U)RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 1.7967 -4.3013 -6.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -2.8958 -6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -2.6677 -7.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.7932 -5.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -0.4069 -6.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4127 -0.1342 -6.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 0.7188 -5.1809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0345 2.1025 -5.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 0.7127 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.9009 -3.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.8766 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.6667 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.4875 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 0.5067 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.2087 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 0.5082 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -0.0651 1.0593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7655 0.6745 -0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1453 2.1254 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 2.3225 1.7367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3842 2.3814 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 1.2880 2.8131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9351 1.3856 4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 0.6211 5.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -0.3186 4.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.7365 3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -1.6532 3.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -0.0882 2.4020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 -1.0129 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -4.3852 -5.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -5.0024 -6.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.5497 -5.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -1.9532 -4.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.9049 -4.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.3979 -6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -0.7989 -7.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 0.5432 -4.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 2.3770 -6.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 2.8768 -5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 2.1291 -6.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.0635 -4.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 1.0241 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 0.3559 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -0.8512 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.7979 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 1.5914 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 0.0824 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -1.1148 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.1145 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 2.4445 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 2.8142 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 3.0853 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 2.4358 4.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.0170 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 0.8761 6.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.8432 5.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -1.2241 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.5626 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -1.9828 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 25 26 1 0 13 12 1 0 24 23 1 0 12 11 2 0 28 17 1 0 11 10 1 0 22 20 1 0 10 9 2 0 20 19 1 0 9 14 1 0 14 13 2 0 19 18 1 0 9 7 1 0 17 18 1 0 7 5 1 0 5 6 1 0 23 22 1 0 28 26 1 0 28 22 1 0 5 4 1 0 2 4 1 0 26 27 2 0 22 21 1 1 20 21 1 0 17 16 1 0 7 8 1 0 18 12 1 0 5 35 1 6 13 15 1 0 2 1 1 0 15 16 1 0 28 29 1 6 25 24 2 0 2 3 2 0 25 56 1 0 24 55 1 0 23 53 1 0 23 54 1 0 20 52 1 6 19 50 1 0 19 51 1 0 17 48 1 6 18 49 1 6 15 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 11 42 1 0 10 41 1 0 14 43 1 0 7 37 1 1 6 36 1 0 4 33 1 0 4 34 1 0 8 38 1 0 8 39 1 0 8 40 1 0 1 30 1 0 1 31 1 0 1 32 1 0 29 57 1 0 29 58 1 0 29 59 1 0 M END 3D SDF for NP0043000 (salpichrolide U)Mrv1652306212102313D 59 63 0 0 0 0 999 V2000 1.7967 -4.3013 -6.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -2.8958 -6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -2.6677 -7.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.7932 -5.5131 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6938 -0.4069 -6.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4127 -0.1342 -6.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 0.7188 -5.1809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0345 2.1025 -5.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 0.7127 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.9009 -3.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.8766 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.6667 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.4875 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 0.5067 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.2087 -0.1714 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4470 0.5082 1.1297 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0163 -0.0651 1.0593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7655 0.6745 -0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1453 2.1254 0.3045 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5367 2.3225 1.7367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3842 2.3814 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 1.2880 2.8131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9351 1.3856 4.1692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1855 0.6211 5.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -0.3186 4.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.7365 3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -1.6532 3.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -0.0882 2.4020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 -1.0129 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -4.3852 -5.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -5.0024 -6.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.5497 -5.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -1.9532 -4.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.9049 -4.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.3979 -6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -0.7989 -7.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 0.5432 -4.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 2.3770 -6.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 2.8768 -5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 2.1291 -6.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.0635 -4.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 1.0241 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 0.3559 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -0.8512 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.7979 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 1.5914 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 0.0824 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -1.1148 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.1145 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 2.4445 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 2.8142 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 3.0853 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 2.4358 4.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.0170 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 0.8761 6.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.8432 5.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -1.2241 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.5626 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -1.9828 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 25 26 1 0 0 0 0 13 12 1 0 0 0 0 24 23 1 0 0 0 0 12 11 2 0 0 0 0 28 17 1 0 0 0 0 11 10 1 0 0 0 0 22 20 1 0 0 0 0 10 9 2 0 0 0 0 20 19 1 0 0 0 0 9 14 1 0 0 0 0 14 13 2 0 0 0 0 19 18 1 0 0 0 0 9 7 1 0 0 0 0 17 18 1 0 0 0 0 7 5 1 0 0 0 0 5 6 1 0 0 0 0 23 22 1 0 0 0 0 28 26 1 0 0 0 0 28 22 1 0 0 0 0 5 4 1 0 0 0 0 2 4 1 0 0 0 0 26 27 2 0 0 0 0 22 21 1 1 0 0 0 20 21 1 0 0 0 0 17 16 1 0 0 0 0 7 8 1 0 0 0 0 18 12 1 0 0 0 0 5 35 1 6 0 0 0 13 15 1 0 0 0 0 2 1 1 0 0 0 0 15 16 1 0 0 0 0 28 29 1 6 0 0 0 25 24 2 0 0 0 0 2 3 2 0 0 0 0 25 56 1 0 0 0 0 24 55 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 20 52 1 6 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 17 48 1 6 0 0 0 18 49 1 6 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 11 42 1 0 0 0 0 10 41 1 0 0 0 0 14 43 1 0 0 0 0 7 37 1 1 0 0 0 6 36 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > <DATABASE_ID> NP0043000 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(C1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2([H])C([H])([H])[C@]2([H])O[C@@]22C([H])([H])C([H])=C([H])C(=O)[C@]12C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H30O4/c1-14(26)11-21(27)15(2)16-6-8-18-17(12-16)7-9-20-19(18)13-23-25(29-23)10-4-5-22(28)24(20,25)3/h4-6,8,12,15,19-21,23,27H,7,9-11,13H2,1-3H3/t15-,19-,20+,21+,23-,24-,25-/m0/s1 > <INCHI_KEY> AUIHFZLFRCLGQE-JKKFPWJFSA-N > <FORMULA> C25H30O4 > <MOLECULAR_WEIGHT> 394.511 > <EXACT_MASS> 394.214409446 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 59 > <JCHEM_AVERAGE_POLARIZABILITY> 44.5349059733356 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,2R,7R,9S,11R)-15-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12,14,16-tetraen-3-one > <ALOGPS_LOGP> 4.32 > <JCHEM_LOGP> 3.9731596120000003 > <ALOGPS_LOGS> -5.30 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.960822329795523 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.35694938578877 > <JCHEM_PKA_STRONGEST_BASIC> -2.9336649658727536 > <JCHEM_POLAR_SURFACE_AREA> 66.9 > <JCHEM_REFRACTIVITY> 112.22309999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 1.96e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2R,7R,9S,11R)-15-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12,14,16-tetraen-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043000 (salpichrolide U)RDKit 3D 59 63 0 0 0 0 0 0 0 0999 V2000 1.7967 -4.3013 -6.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 -2.8958 -6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 -2.6677 -7.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 -1.7932 -5.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6938 -0.4069 -6.1668 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4127 -0.1342 -6.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 0.7188 -5.1809 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0345 2.1025 -5.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 0.7127 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.9009 -3.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.8766 -2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0024 0.6667 -1.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.4875 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0545 0.5067 -2.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1951 0.2087 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 0.5082 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -0.0651 1.0593 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7655 0.6745 -0.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1453 2.1254 0.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 2.3225 1.7367 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3842 2.3814 2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2836 1.2880 2.8131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9351 1.3856 4.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 0.6211 5.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -0.3186 4.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -0.7365 3.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8185 -1.6532 3.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7884 -0.0882 2.4020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0263 -1.0129 2.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -4.3852 -5.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6945 -5.0024 -6.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -4.5497 -5.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -1.9532 -4.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 -1.9049 -4.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.3979 -6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2915 -0.7989 -7.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 0.5432 -4.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 2.3770 -6.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 2.8768 -5.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 2.1291 -6.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.0635 -4.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7759 1.0241 -2.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 0.3559 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4796 -0.8512 -0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.7979 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 1.5914 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0175 0.0824 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -1.1148 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.1145 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 2.4445 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 2.8142 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2908 3.0853 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 2.4358 4.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 1.0170 4.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 0.8761 6.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -0.8432 5.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -1.2241 3.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7799 -0.5626 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 -1.9828 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 25 26 1 0 13 12 1 0 24 23 1 0 12 11 2 0 28 17 1 0 11 10 1 0 22 20 1 0 10 9 2 0 20 19 1 0 9 14 1 0 14 13 2 0 19 18 1 0 9 7 1 0 17 18 1 0 7 5 1 0 5 6 1 0 23 22 1 0 28 26 1 0 28 22 1 0 5 4 1 0 2 4 1 0 26 27 2 0 22 21 1 1 20 21 1 0 17 16 1 0 7 8 1 0 18 12 1 0 5 35 1 6 13 15 1 0 2 1 1 0 15 16 1 0 28 29 1 6 25 24 2 0 2 3 2 0 25 56 1 0 24 55 1 0 23 53 1 0 23 54 1 0 20 52 1 6 19 50 1 0 19 51 1 0 17 48 1 6 18 49 1 6 15 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 11 42 1 0 10 41 1 0 14 43 1 0 7 37 1 1 6 36 1 0 4 33 1 0 4 34 1 0 8 38 1 0 8 39 1 0 8 40 1 0 1 30 1 0 1 31 1 0 1 32 1 0 29 57 1 0 29 58 1 0 29 59 1 0 M END PDB for NP0043000 (salpichrolide U)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 1.797 -4.301 -6.058 0.00 0.00 C+0 HETATM 2 C UNK 0 1.564 -2.896 -6.546 0.00 0.00 C+0 HETATM 3 O UNK 0 1.254 -2.668 -7.716 0.00 0.00 O+0 HETATM 4 C UNK 0 1.685 -1.793 -5.513 0.00 0.00 C+0 HETATM 5 C UNK 0 1.694 -0.407 -6.167 0.00 0.00 C+0 HETATM 6 O UNK 0 0.413 -0.134 -6.744 0.00 0.00 O+0 HETATM 7 C UNK 0 2.114 0.719 -5.181 0.00 0.00 C+0 HETATM 8 C UNK 0 2.034 2.103 -5.839 0.00 0.00 C+0 HETATM 9 C UNK 0 1.359 0.713 -3.858 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.026 0.901 -3.801 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.698 0.877 -2.578 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.002 0.667 -1.378 0.00 0.00 C+0 HETATM 13 C UNK 0 1.391 0.488 -1.418 0.00 0.00 C+0 HETATM 14 C UNK 0 2.054 0.507 -2.657 0.00 0.00 C+0 HETATM 15 C UNK 0 2.195 0.209 -0.171 0.00 0.00 C+0 HETATM 16 C UNK 0 1.447 0.508 1.130 0.00 0.00 C+0 HETATM 17 C UNK 0 0.016 -0.065 1.059 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.766 0.675 -0.061 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.145 2.125 0.305 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.537 2.322 1.737 0.00 0.00 C+0 HETATM 21 O UNK 0 -0.384 2.381 2.596 0.00 0.00 O+0 HETATM 22 C UNK 0 -1.284 1.288 2.813 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.935 1.386 4.169 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.186 0.621 5.223 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.270 -0.319 4.946 0.00 0.00 C+0 HETATM 26 C UNK 0 0.017 -0.737 3.543 0.00 0.00 C+0 HETATM 27 O UNK 0 0.819 -1.653 3.362 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.788 -0.088 2.402 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.026 -1.013 2.217 0.00 0.00 C+0 HETATM 30 H UNK 0 2.807 -4.385 -5.650 0.00 0.00 H+0 HETATM 31 H UNK 0 1.694 -5.002 -6.891 0.00 0.00 H+0 HETATM 32 H UNK 0 1.058 -4.550 -5.292 0.00 0.00 H+0 HETATM 33 H UNK 0 2.618 -1.953 -4.962 0.00 0.00 H+0 HETATM 34 H UNK 0 0.833 -1.905 -4.833 0.00 0.00 H+0 HETATM 35 H UNK 0 2.412 -0.398 -6.997 0.00 0.00 H+0 HETATM 36 H UNK 0 0.292 -0.799 -7.454 0.00 0.00 H+0 HETATM 37 H UNK 0 3.175 0.543 -4.954 0.00 0.00 H+0 HETATM 38 H UNK 0 1.009 2.377 -6.108 0.00 0.00 H+0 HETATM 39 H UNK 0 2.416 2.877 -5.164 0.00 0.00 H+0 HETATM 40 H UNK 0 2.639 2.129 -6.752 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.597 1.063 -4.713 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.776 1.024 -2.571 0.00 0.00 H+0 HETATM 43 H UNK 0 3.133 0.356 -2.677 0.00 0.00 H+0 HETATM 44 H UNK 0 2.480 -0.851 -0.184 0.00 0.00 H+0 HETATM 45 H UNK 0 3.120 0.798 -0.188 0.00 0.00 H+0 HETATM 46 H UNK 0 1.441 1.591 1.282 0.00 0.00 H+0 HETATM 47 H UNK 0 2.018 0.082 1.960 0.00 0.00 H+0 HETATM 48 H UNK 0 0.134 -1.115 0.746 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.694 0.115 -0.233 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.981 2.445 -0.332 0.00 0.00 H+0 HETATM 51 H UNK 0 -0.322 2.814 0.073 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.291 3.085 1.876 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.994 2.436 4.482 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.966 1.017 4.119 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.389 0.876 6.260 0.00 0.00 H+0 HETATM 56 H UNK 0 0.276 -0.843 5.721 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.525 -1.224 3.171 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.780 -0.563 1.563 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.738 -1.983 1.796 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 33 34 CONECT 5 7 6 4 35 CONECT 6 5 36 CONECT 7 9 5 8 37 CONECT 8 7 38 39 40 CONECT 9 10 14 7 CONECT 10 11 9 41 CONECT 11 12 10 42 CONECT 12 13 11 18 CONECT 13 12 14 15 CONECT 14 9 13 43 CONECT 15 13 16 44 45 CONECT 16 17 15 46 47 CONECT 17 28 18 16 48 CONECT 18 19 17 12 49 CONECT 19 20 18 50 51 CONECT 20 22 19 21 52 CONECT 21 22 20 CONECT 22 20 23 28 21 CONECT 23 24 22 53 54 CONECT 24 23 25 55 CONECT 25 26 24 56 CONECT 26 25 28 27 CONECT 27 26 CONECT 28 17 26 22 29 CONECT 29 28 57 58 59 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 4 CONECT 34 4 CONECT 35 5 CONECT 36 6 CONECT 37 7 CONECT 38 8 CONECT 39 8 CONECT 40 8 CONECT 41 10 CONECT 42 11 CONECT 43 14 CONECT 44 15 CONECT 45 15 CONECT 46 16 CONECT 47 16 CONECT 48 17 CONECT 49 18 CONECT 50 19 CONECT 51 19 CONECT 52 20 CONECT 53 23 CONECT 54 23 CONECT 55 24 CONECT 56 25 CONECT 57 29 CONECT 58 29 CONECT 59 29 MASTER 0 0 0 0 0 0 0 0 59 0 126 0 END SMILES for NP0043000 (salpichrolide U)[H]O[C@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(C1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2([H])C([H])([H])[C@]2([H])O[C@@]22C([H])([H])C([H])=C([H])C(=O)[C@]12C([H])([H])[H])C([H])([H])[H] INCHI for NP0043000 (salpichrolide U)InChI=1S/C25H30O4/c1-14(26)11-21(27)15(2)16-6-8-18-17(12-16)7-9-20-19(18)13-23-25(29-23)10-4-5-22(28)24(20,25)3/h4-6,8,12,15,19-21,23,27H,7,9-11,13H2,1-3H3/t15-,19-,20+,21+,23-,24-,25-/m0/s1 3D Structure for NP0043000 (salpichrolide U) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H30O4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 394.5110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 394.21441 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2R,7R,9S,11R)-15-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12,14,16-tetraen-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2R,7R,9S,11R)-15-[(2S,3R)-3-hydroxy-5-oxohexan-2-yl]-2-methyl-8-oxapentacyclo[9.8.0.0^{2,7}.0^{7,9}.0^{12,17}]nonadeca-4,12,14,16-tetraen-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]([H])(C1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])([H])[C@]1([H])[C@@]2([H])C([H])([H])[C@]2([H])O[C@@]22C([H])([H])C([H])=C([H])C(=O)[C@]12C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H30O4/c1-14(26)11-21(27)15(2)16-6-8-18-17(12-16)7-9-20-19(18)13-23-25(29-23)10-4-5-22(28)24(20,25)3/h4-6,8,12,15,19-21,23,27H,7,9-11,13H2,1-3H3/t15-,19-,20+,21+,23-,24-,25-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AUIHFZLFRCLGQE-JKKFPWJFSA-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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