Showing NP-Card for tricycloalternarene B (NP0042922)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:27:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042922 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | tricycloalternarene B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | tricycloalternarene B is found in Alternaria sp. JJY-32. It was first documented in 2013 (Zhang, G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042922 (tricycloalternarene B)Mrv1652306212102273D 61 63 0 0 0 0 999 V2000 -1.8022 5.3279 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 4.4075 2.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 4.1941 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7548 3.6349 0.0717 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1136 3.4435 -1.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0310 2.7288 -2.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 2.6901 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 2.5490 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 1.7178 -0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2743 0.7687 -1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3708 -0.5080 -1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0348 -1.7675 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1025 -2.9910 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -2.0735 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -1.5626 0.9398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3885 -1.3326 1.9604 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9486 -0.9828 3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.8080 4.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -1.2793 5.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -3.2856 4.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -0.7419 -2.6454 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7001 0.3141 -3.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8525 1.4851 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8701 2.5017 -3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.1239 -2.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.2241 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 3.0319 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 4.9695 3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 5.4393 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 6.3074 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 5.1540 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 2.6843 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 4.2994 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 4.4154 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 2.2967 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 2.3963 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.1614 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 0.4561 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.2867 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -2.7742 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -3.3505 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -3.8363 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -2.8889 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -2.4489 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -0.7527 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -2.2120 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -0.5107 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 0.0736 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -1.7700 5.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -1.4711 6.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 -0.2001 5.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -3.5173 5.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -3.6724 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -3.8358 4.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.7368 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.6120 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -0.0724 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.5693 -4.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 3.3549 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 2.9093 -3.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 2.0553 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 5 6 1 0 0 0 0 18 20 1 0 0 0 0 23 22 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 12 13 1 0 0 0 0 4 3 1 0 0 0 0 16 17 1 0 0 0 0 12 15 1 0 0 0 0 17 18 2 3 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 23 25 1 0 0 0 0 25 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 6 0 0 0 3 26 1 0 0 0 0 3 2 1 0 0 0 0 26 8 1 0 0 0 0 2 1 1 0 0 0 0 21 11 1 0 0 0 0 11 10 1 0 0 0 0 7 5 1 0 0 0 0 10 38 1 6 0 0 0 18 19 1 0 0 0 0 12 14 1 6 0 0 0 26 27 2 0 0 0 0 11 39 1 1 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 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 3 31 1 6 0 0 0 5 34 1 6 0 0 0 6 35 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 14 43 1 0 0 0 0 M END 3D MOL for NP0042922 (tricycloalternarene B)RDKit 3D 61 63 0 0 0 0 0 0 0 0999 V2000 -1.8022 5.3279 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 4.4075 2.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 4.1941 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7548 3.6349 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 3.4435 -1.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0310 2.7288 -2.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 2.6901 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 2.5490 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 1.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 0.7687 -1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3708 -0.5080 -1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0348 -1.7675 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1025 -2.9910 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -2.0735 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -1.5626 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -1.3326 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -0.9828 3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.8080 4.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -1.2793 5.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -3.2856 4.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -0.7419 -2.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 0.3141 -3.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 1.4851 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8701 2.5017 -3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.1239 -2.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.2241 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 3.0319 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 4.9695 3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 5.4393 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 6.3074 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 5.1540 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 2.6843 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 4.2994 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 4.4154 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 2.2967 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 2.3963 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.1614 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 0.4561 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.2867 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -2.7742 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -3.3505 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -3.8363 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -2.8889 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -2.4489 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -0.7527 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -2.2120 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -0.5107 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 0.0736 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -1.7700 5.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -1.4711 6.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 -0.2001 5.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -3.5173 5.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -3.6724 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -3.8358 4.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.7368 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.6120 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -0.0724 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.5693 -4.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 3.3549 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 2.9093 -3.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 2.0553 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 5 6 1 0 18 20 1 0 23 22 1 0 21 22 1 0 10 23 1 0 12 13 1 0 4 3 1 0 16 17 1 0 12 15 1 0 17 18 2 3 11 12 1 0 10 9 1 0 23 25 1 0 25 7 1 0 7 8 2 0 8 9 1 0 4 5 1 0 23 24 1 6 3 26 1 0 3 2 1 0 26 8 1 0 2 1 1 0 21 11 1 0 11 10 1 0 7 5 1 0 10 38 1 6 18 19 1 0 12 14 1 6 26 27 2 0 11 39 1 1 15 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 13 40 1 0 13 41 1 0 13 42 1 0 4 32 1 0 4 33 1 0 3 31 1 6 5 34 1 6 6 35 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 9 36 1 0 9 37 1 0 24 59 1 0 24 60 1 0 24 61 1 0 1 28 1 0 1 29 1 0 1 30 1 0 14 43 1 0 M END 3D SDF for NP0042922 (tricycloalternarene B)Mrv1652306212102273D 61 63 0 0 0 0 999 V2000 -1.8022 5.3279 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 4.4075 2.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 4.1941 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7548 3.6349 0.0717 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1136 3.4435 -1.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0310 2.7288 -2.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 2.6901 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 2.5490 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 1.7178 -0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2743 0.7687 -1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3708 -0.5080 -1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0348 -1.7675 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1025 -2.9910 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -2.0735 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -1.5626 0.9398 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3885 -1.3326 1.9604 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9486 -0.9828 3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.8080 4.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -1.2793 5.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -3.2856 4.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -0.7419 -2.6454 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7001 0.3141 -3.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8525 1.4851 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8701 2.5017 -3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.1239 -2.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.2241 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 3.0319 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 4.9695 3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 5.4393 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 6.3074 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 5.1540 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 2.6843 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 4.2994 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 4.4154 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 2.2967 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 2.3963 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.1614 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 0.4561 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.2867 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -2.7742 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -3.3505 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -3.8363 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -2.8889 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -2.4489 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -0.7527 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -2.2120 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -0.5107 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 0.0736 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -1.7700 5.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -1.4711 6.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 -0.2001 5.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -3.5173 5.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -3.6724 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -3.8358 4.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.7368 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.6120 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -0.0724 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.5693 -4.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 3.3549 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 2.9093 -3.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 2.0553 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 5 6 1 0 0 0 0 18 20 1 0 0 0 0 23 22 1 0 0 0 0 21 22 1 0 0 0 0 10 23 1 0 0 0 0 12 13 1 0 0 0 0 4 3 1 0 0 0 0 16 17 1 0 0 0 0 12 15 1 0 0 0 0 17 18 2 3 0 0 0 11 12 1 0 0 0 0 10 9 1 0 0 0 0 23 25 1 0 0 0 0 25 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 23 24 1 6 0 0 0 3 26 1 0 0 0 0 3 2 1 0 0 0 0 26 8 1 0 0 0 0 2 1 1 0 0 0 0 21 11 1 0 0 0 0 11 10 1 0 0 0 0 7 5 1 0 0 0 0 10 38 1 6 0 0 0 18 19 1 0 0 0 0 12 14 1 6 0 0 0 26 27 2 0 0 0 0 11 39 1 1 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 17 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 3 31 1 6 0 0 0 5 34 1 6 0 0 0 6 35 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 14 43 1 0 0 0 0 M END > <DATABASE_ID> NP0042922 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C2=C(C(=O)[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]1(O2)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C22H34O5/c1-13(2)7-6-9-21(3,25)15-8-10-22(4)16(15)11-14-19(24)18(26-5)12-17(23)20(14)27-22/h7,15-18,23,25H,6,8-12H2,1-5H3/t15-,16+,17+,18-,21+,22-/m1/s1 > <INCHI_KEY> PKJMKVUVJHKWBS-TWVDJZNCSA-N > <FORMULA> C22H34O5 > <MOLECULAR_WEIGHT> 378.509 > <EXACT_MASS> 378.240624195 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 61 > <JCHEM_AVERAGE_POLARIZABILITY> 42.75882743417759 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (3R,6R,7S,11R,13S)-13-hydroxy-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-11-methoxy-3-methyl-2-oxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-10-one > <ALOGPS_LOGP> 2.28 > <JCHEM_LOGP> 2.247074945333332 > <ALOGPS_LOGS> -3.68 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 14.807965982564177 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.731559056692625 > <JCHEM_PKA_STRONGEST_BASIC> -2.901202319111099 > <JCHEM_POLAR_SURFACE_AREA> 75.99000000000001 > <JCHEM_REFRACTIVITY> 106.35929999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.94e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,6R,7S,11R,13S)-13-hydroxy-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-11-methoxy-3-methyl-2-oxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-10-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042922 (tricycloalternarene B)RDKit 3D 61 63 0 0 0 0 0 0 0 0999 V2000 -1.8022 5.3279 3.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 4.4075 2.2888 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7474 4.1941 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7548 3.6349 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 3.4435 -1.2939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0310 2.7288 -2.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 2.6901 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 2.5490 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1439 1.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2743 0.7687 -1.2113 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3708 -0.5080 -1.1611 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0348 -1.7675 -0.5189 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1025 -2.9910 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -2.0735 -1.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -1.5626 0.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -1.3326 1.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9486 -0.9828 3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -1.8080 4.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -1.2793 5.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -3.2856 4.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -0.7419 -2.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 0.3141 -3.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 1.4851 -2.5068 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8701 2.5017 -3.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 2.1239 -2.4253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 3.2241 1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 3.0319 2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 4.9695 3.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 5.4393 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 6.3074 2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 5.1540 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 2.6843 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 4.2994 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 4.4154 -1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 2.2967 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 2.3963 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.1614 0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3241 0.4561 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5505 -0.2867 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8876 -2.7742 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -3.3505 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -3.8363 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 -2.8889 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 -2.4489 1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2468 -0.7527 0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 -2.2120 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 -0.5107 1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 0.0736 3.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6211 -1.7700 5.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -1.4711 6.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 -0.2001 5.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -3.5173 5.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5903 -3.6724 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -3.8358 4.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2114 -1.7368 -3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1121 -0.6120 -2.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -0.0724 -3.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 0.5693 -4.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 3.3549 -2.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 2.9093 -3.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 2.0553 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 5 6 1 0 18 20 1 0 23 22 1 0 21 22 1 0 10 23 1 0 12 13 1 0 4 3 1 0 16 17 1 0 12 15 1 0 17 18 2 3 11 12 1 0 10 9 1 0 23 25 1 0 25 7 1 0 7 8 2 0 8 9 1 0 4 5 1 0 23 24 1 6 3 26 1 0 3 2 1 0 26 8 1 0 2 1 1 0 21 11 1 0 11 10 1 0 7 5 1 0 10 38 1 6 18 19 1 0 12 14 1 6 26 27 2 0 11 39 1 1 15 44 1 0 15 45 1 0 16 46 1 0 16 47 1 0 17 48 1 0 19 49 1 0 19 50 1 0 19 51 1 0 20 52 1 0 20 53 1 0 20 54 1 0 13 40 1 0 13 41 1 0 13 42 1 0 4 32 1 0 4 33 1 0 3 31 1 6 5 34 1 6 6 35 1 0 21 55 1 0 21 56 1 0 22 57 1 0 22 58 1 0 9 36 1 0 9 37 1 0 24 59 1 0 24 60 1 0 24 61 1 0 1 28 1 0 1 29 1 0 1 30 1 0 14 43 1 0 M END PDB for NP0042922 (tricycloalternarene B)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 -1.802 5.328 3.158 0.00 0.00 C+0 HETATM 2 O UNK 0 -2.449 4.407 2.289 0.00 0.00 O+0 HETATM 3 C UNK 0 -1.747 4.194 1.068 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.755 3.635 0.072 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.114 3.443 -1.294 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.031 2.729 -2.119 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.808 2.690 -1.221 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.096 2.549 -0.090 0.00 0.00 C+0 HETATM 9 C UNK 0 1.144 1.718 -0.019 0.00 0.00 C+0 HETATM 10 C UNK 0 1.274 0.769 -1.211 0.00 0.00 C+0 HETATM 11 C UNK 0 0.371 -0.508 -1.161 0.00 0.00 C+0 HETATM 12 C UNK 0 1.035 -1.768 -0.519 0.00 0.00 C+0 HETATM 13 C UNK 0 0.103 -2.991 -0.595 0.00 0.00 C+0 HETATM 14 O UNK 0 2.205 -2.074 -1.296 0.00 0.00 O+0 HETATM 15 C UNK 0 1.508 -1.563 0.940 0.00 0.00 C+0 HETATM 16 C UNK 0 0.389 -1.333 1.960 0.00 0.00 C+0 HETATM 17 C UNK 0 0.949 -0.983 3.312 0.00 0.00 C+0 HETATM 18 C UNK 0 1.137 -1.808 4.360 0.00 0.00 C+0 HETATM 19 C UNK 0 1.674 -1.279 5.664 0.00 0.00 C+0 HETATM 20 C UNK 0 0.861 -3.286 4.356 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.028 -0.742 -2.645 0.00 0.00 C+0 HETATM 22 C UNK 0 0.700 0.314 -3.471 0.00 0.00 C+0 HETATM 23 C UNK 0 0.853 1.485 -2.507 0.00 0.00 C+0 HETATM 24 C UNK 0 1.870 2.502 -3.019 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.437 2.124 -2.425 0.00 0.00 O+0 HETATM 26 C UNK 0 -0.551 3.224 1.166 0.00 0.00 C+0 HETATM 27 O UNK 0 0.073 3.032 2.209 0.00 0.00 O+0 HETATM 28 H UNK 0 -0.816 4.970 3.463 0.00 0.00 H+0 HETATM 29 H UNK 0 -2.418 5.439 4.054 0.00 0.00 H+0 HETATM 30 H UNK 0 -1.713 6.307 2.678 0.00 0.00 H+0 HETATM 31 H UNK 0 -1.365 5.154 0.695 0.00 0.00 H+0 HETATM 32 H UNK 0 -3.167 2.684 0.440 0.00 0.00 H+0 HETATM 33 H UNK 0 -3.625 4.299 -0.012 0.00 0.00 H+0 HETATM 34 H UNK 0 -1.934 4.415 -1.768 0.00 0.00 H+0 HETATM 35 H UNK 0 -2.492 2.297 -2.809 0.00 0.00 H+0 HETATM 36 H UNK 0 2.007 2.396 -0.003 0.00 0.00 H+0 HETATM 37 H UNK 0 1.176 1.161 0.918 0.00 0.00 H+0 HETATM 38 H UNK 0 2.324 0.456 -1.291 0.00 0.00 H+0 HETATM 39 H UNK 0 -0.551 -0.287 -0.608 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.888 -2.774 -0.182 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.022 -3.350 -1.621 0.00 0.00 H+0 HETATM 42 H UNK 0 0.528 -3.836 -0.041 0.00 0.00 H+0 HETATM 43 H UNK 0 2.598 -2.889 -0.938 0.00 0.00 H+0 HETATM 44 H UNK 0 2.082 -2.449 1.249 0.00 0.00 H+0 HETATM 45 H UNK 0 2.247 -0.753 0.976 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.259 -2.212 2.026 0.00 0.00 H+0 HETATM 47 H UNK 0 -0.264 -0.511 1.648 0.00 0.00 H+0 HETATM 48 H UNK 0 1.197 0.074 3.429 0.00 0.00 H+0 HETATM 49 H UNK 0 2.621 -1.770 5.912 0.00 0.00 H+0 HETATM 50 H UNK 0 0.960 -1.471 6.472 0.00 0.00 H+0 HETATM 51 H UNK 0 1.857 -0.200 5.632 0.00 0.00 H+0 HETATM 52 H UNK 0 0.042 -3.517 5.045 0.00 0.00 H+0 HETATM 53 H UNK 0 0.590 -3.672 3.370 0.00 0.00 H+0 HETATM 54 H UNK 0 1.751 -3.836 4.680 0.00 0.00 H+0 HETATM 55 H UNK 0 0.211 -1.737 -3.029 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.112 -0.612 -2.748 0.00 0.00 H+0 HETATM 57 H UNK 0 1.678 -0.072 -3.783 0.00 0.00 H+0 HETATM 58 H UNK 0 0.125 0.569 -4.368 0.00 0.00 H+0 HETATM 59 H UNK 0 1.959 3.355 -2.338 0.00 0.00 H+0 HETATM 60 H UNK 0 1.554 2.909 -3.986 0.00 0.00 H+0 HETATM 61 H UNK 0 2.862 2.055 -3.141 0.00 0.00 H+0 CONECT 1 2 28 29 30 CONECT 2 3 1 CONECT 3 4 26 2 31 CONECT 4 3 5 32 33 CONECT 5 6 4 7 34 CONECT 6 5 35 CONECT 7 25 8 5 CONECT 8 7 9 26 CONECT 9 10 8 36 37 CONECT 10 23 9 11 38 CONECT 11 12 21 10 39 CONECT 12 13 15 11 14 CONECT 13 12 40 41 42 CONECT 14 12 43 CONECT 15 16 12 44 45 CONECT 16 15 17 46 47 CONECT 17 16 18 48 CONECT 18 20 17 19 CONECT 19 18 49 50 51 CONECT 20 18 52 53 54 CONECT 21 22 11 55 56 CONECT 22 23 21 57 58 CONECT 23 22 10 25 24 CONECT 24 23 59 60 61 CONECT 25 23 7 CONECT 26 3 8 27 CONECT 27 26 CONECT 28 1 CONECT 29 1 CONECT 30 1 CONECT 31 3 CONECT 32 4 CONECT 33 4 CONECT 34 5 CONECT 35 6 CONECT 36 9 CONECT 37 9 CONECT 38 10 CONECT 39 11 CONECT 40 13 CONECT 41 13 CONECT 42 13 CONECT 43 14 CONECT 44 15 CONECT 45 15 CONECT 46 16 CONECT 47 16 CONECT 48 17 CONECT 49 19 CONECT 50 19 CONECT 51 19 CONECT 52 20 CONECT 53 20 CONECT 54 20 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 24 CONECT 60 24 CONECT 61 24 MASTER 0 0 0 0 0 0 0 0 61 0 126 0 END SMILES for NP0042922 (tricycloalternarene B)[H]O[C@]1([H])C2=C(C(=O)[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]1(O2)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] INCHI for NP0042922 (tricycloalternarene B)InChI=1S/C22H34O5/c1-13(2)7-6-9-21(3,25)15-8-10-22(4)16(15)11-14-19(24)18(26-5)12-17(23)20(14)27-22/h7,15-18,23,25H,6,8-12H2,1-5H3/t15-,16+,17+,18-,21+,22-/m1/s1 3D Structure for NP0042922 (tricycloalternarene B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H34O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 378.5090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 378.24062 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,6R,7S,11R,13S)-13-hydroxy-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-11-methoxy-3-methyl-2-oxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,6R,7S,11R,13S)-13-hydroxy-6-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-11-methoxy-3-methyl-2-oxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-10-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C2=C(C(=O)[C@]([H])(OC([H])([H])[H])C1([H])[H])C([H])([H])[C@@]1([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]1(O2)C([H])([H])[H])[C@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H34O5/c1-13(2)7-6-9-21(3,25)15-8-10-22(4)16(15)11-14-19(24)18(26-5)12-17(23)20(14)27-22/h7,15-18,23,25H,6,8-12H2,1-5H3/t15-,16+,17+,18-,21+,22-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PKJMKVUVJHKWBS-TWVDJZNCSA-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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