Showing NP-Card for Tasumatrol L (NP0139786)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2022-06-29 20:10:31 UTC | |||||||||||||||
Updated at | 2022-06-29 20:10:31 UTC | |||||||||||||||
NP-MRD ID | NP0139786 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | Tasumatrol L | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0139786 (Tasumatrol L)Mrv1652306292222102D 51 55 0 0 1 0 999 V2000 4.9136 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 0.7041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0161 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -0.4823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3869 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -0.5788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5904 0.2443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9665 0.8558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1160 0.8604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5324 0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4472 -0.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2465 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 0.3563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7194 0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2495 -1.2116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1068 -1.2455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8708 -2.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 1.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 1.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 1.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 3.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 3.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 3.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 3.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 3.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 4.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 4.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 4.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 -0.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 1 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 15 1 1 0 0 0 22 23 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 21 28 1 6 0 0 0 28 29 1 0 0 0 0 18 30 1 6 0 0 0 15 31 1 1 0 0 0 14 32 1 1 0 0 0 13 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 12 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 11 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 7 51 1 6 0 0 0 M END 3D MOL for NP0139786 (Tasumatrol L)RDKit 3D 95 99 0 0 0 0 0 0 0 0999 V2000 1.6909 1.9067 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 1.8660 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 2.8822 0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1602 3.7375 0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 2.1901 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 0.8320 1.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8703 0.1228 2.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 -0.1470 3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6421 -0.8861 4.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 0.2311 4.1909 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 0.0366 0.3106 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7884 -0.6414 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 0.2173 -0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -0.2040 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1933 -1.4509 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 0.6713 -1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3621 0.1160 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4488 0.9106 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4331 2.2785 -1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 2.8364 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 2.0280 -1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3163 -1.1355 0.7845 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3957 -1.7517 1.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -3.0285 1.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -3.6964 2.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7497 -3.6354 0.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 -0.8924 1.0979 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9665 -1.4488 2.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -0.6894 3.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 -1.2848 4.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 0.5450 3.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 -1.6705 0.2245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5387 -3.0071 0.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -1.1923 0.3833 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7573 -1.5340 1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7376 -1.8599 -0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9411 -1.7793 -1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -1.4332 -1.2563 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6825 -2.4527 -1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -0.0123 -1.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2319 0.9071 -0.9181 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1230 1.7331 -1.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9664 2.5680 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1436 0.2445 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 0.9330 0.5833 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 0.5010 -1.8052 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9864 1.4999 -2.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 1.3035 -4.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 2.3542 -5.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2541 0.1783 -4.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 0.9518 -0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4786 2.7021 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 1.2935 -2.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1506 3.4843 -0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3053 4.5460 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 2.8656 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 2.1486 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 0.9845 2.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4015 -1.4136 3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -0.1100 5.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1315 -1.5817 5.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -1.4220 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1449 -1.2125 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3940 -0.9740 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 0.4566 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2935 2.8556 -2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2599 3.9126 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 2.5168 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -1.8856 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 -3.4221 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 -3.4081 3.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 -4.7923 2.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 0.1590 1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 -1.7891 4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -2.0466 4.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4965 -0.5109 5.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4239 -3.4716 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -1.8973 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -0.6028 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3115 -2.3622 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9753 -2.8285 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 -1.1595 -2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 -3.3669 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 -2.2702 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -2.9007 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -0.0018 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 1.7224 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 2.4544 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 1.1400 -2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8774 2.2280 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 -0.3012 -2.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 3.3342 -4.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6805 2.1132 -5.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1448 2.4388 -5.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 1.6260 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 9 8 1 0 8 10 2 0 8 7 1 0 7 6 1 0 6 5 1 0 5 3 1 0 3 4 1 0 3 2 1 0 2 1 2 3 2 51 1 0 51 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 2 0 46 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 2 0 44 34 1 0 34 35 1 1 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 6 38 32 1 0 32 33 1 6 32 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 2 0 27 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 2 0 22 11 1 0 11 12 1 6 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 11 6 1 0 21 16 1 0 11 51 1 0 38 40 1 0 32 34 1 0 9 59 1 0 9 60 1 0 9 61 1 0 6 58 1 1 5 56 1 0 5 57 1 0 3 54 1 6 4 55 1 0 1 52 1 0 1 53 1 0 51 95 1 1 46 91 1 6 49 92 1 0 49 93 1 0 49 94 1 0 40 86 1 6 41 87 1 1 42 88 1 0 42 89 1 0 43 90 1 0 35 78 1 0 35 79 1 0 35 80 1 0 37 81 1 0 37 82 1 0 39 83 1 0 39 84 1 0 39 85 1 0 33 77 1 0 27 73 1 1 30 74 1 0 30 75 1 0 30 76 1 0 22 69 1 6 25 70 1 0 25 71 1 0 25 72 1 0 12 62 1 0 12 63 1 0 17 64 1 0 18 65 1 0 19 66 1 0 20 67 1 0 21 68 1 0 M END 3D SDF for NP0139786 (Tasumatrol L)Mrv1652306292222102D 51 55 0 0 1 0 999 V2000 4.9136 1.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 2.0608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 1.1341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 0.7041 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0161 0.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0718 -0.4823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3869 -0.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -1.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 -0.5788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5904 0.2443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9665 0.8558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1160 0.8604 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5324 0.2227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4472 -0.7331 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2465 -0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 0.2105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 0.3563 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7194 0.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3287 -0.1931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2495 -1.2116 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1068 -1.2455 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8708 -2.1429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -2.7928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2224 -3.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -2.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0345 -2.0507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 0.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -1.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -0.0812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 1.6267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 2.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 1.7546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 2.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1094 1.7529 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 2.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 3.2684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1933 3.5801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6964 1.2134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 2.1712 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 2.7574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 3.1453 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6277 3.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 3.3579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3956 4.0755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 4.7868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 4.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0455 4.0631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 -0.8344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 1 0 0 0 10 11 1 0 0 0 0 5 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 14 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 15 1 1 0 0 0 22 23 1 0 0 0 0 10 23 1 0 0 0 0 23 24 1 6 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 21 28 1 6 0 0 0 28 29 1 0 0 0 0 18 30 1 6 0 0 0 15 31 1 1 0 0 0 14 32 1 1 0 0 0 13 33 1 1 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 12 37 1 6 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 11 41 1 1 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 45 50 1 0 0 0 0 7 51 1 6 0 0 0 M END > <DATABASE_ID> NP0139786 > <DATABASE_NAME> NP-MRD > <SMILES> CC(=O)O[C@H]1C[C@H](O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](CO)C(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12COC(=O)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C36H44O15/c1-17-24(42)13-25(48-18(2)38)35(16-46-32(44)22-11-9-8-10-12-22)26(17)28(49-19(3)39)27-23(14-37)29(43)34(7)36(45,33(27,6)15-47-34)31(51-21(5)41)30(35)50-20(4)40/h8-12,23-28,30-31,37,42,45H,1,13-16H2,2-7H3/t23-,24+,25+,26+,27+,28+,30+,31+,33+,34+,35-,36-/m1/s1 > <INCHI_KEY> ZFXSJZPTCKIFHG-CIVXNJPZSA-N > <FORMULA> C36H44O15 > <MOLECULAR_WEIGHT> 716.733 > <EXACT_MASS> 716.268020717 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 95 > <JCHEM_AVERAGE_POLARIZABILITY> 70.16709636551411 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,13S,15S)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate > <ALOGPS_LOGP> 1.27 > <JCHEM_LOGP> -0.16458517866666614 > <ALOGPS_LOGS> -3.28 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.554855995903857 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.061202196501572 > <JCHEM_PKA_STRONGEST_BASIC> -2.6697116385560777 > <JCHEM_POLAR_SURFACE_AREA> 218.48999999999995 > <JCHEM_REFRACTIVITY> 170.98129999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.72e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,2R,3S,4R,5R,6S,8S,10R,11R,12R,13S,15S)-3,4,6,11-tetrakis(acetyloxy)-2,8-dihydroxy-13-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.0^{2,15}.0^{5,10}]heptadecan-5-yl]methyl benzoate > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0139786 (Tasumatrol L)HEADER PROTEIN 29-JUN-22 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 29-JUN-22 0 HETATM 1 C UNK 0 9.172 1.910 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 7.658 2.501 0.000 0.00 0.00 C+0 HETATM 3 O UNK 0 8.566 3.847 0.000 0.00 0.00 O+0 HETATM 4 O UNK 0 5.966 2.117 0.000 0.00 0.00 O+0 HETATM 5 C UNK 0 4.247 1.314 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 5.630 0.636 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 5.734 -0.900 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 4.455 -1.759 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 5.599 -2.974 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 3.073 -1.081 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 2.969 0.456 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 1.804 1.598 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.216 1.606 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.994 0.416 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.835 -1.368 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.327 -1.216 0.000 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.136 0.393 0.000 0.00 0.00 O+0 HETATM 18 C UNK 0 -0.194 0.665 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 1.343 0.259 0.000 0.00 0.00 C+0 HETATM 20 O UNK 0 2.480 -0.361 0.000 0.00 0.00 O+0 HETATM 21 C UNK 0 1.541 -1.229 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.466 -2.262 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 2.066 -2.325 0.000 0.00 0.00 C+0 HETATM 24 O UNK 0 1.626 -4.000 0.000 0.00 0.00 O+0 HETATM 25 C UNK 0 0.521 -5.213 0.000 0.00 0.00 C+0 HETATM 26 O UNK 0 0.415 -6.813 0.000 0.00 0.00 O+0 HETATM 27 C UNK 0 -0.861 -4.436 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 3.116 -2.301 0.000 0.00 0.00 C+0 HETATM 29 O UNK 0 3.798 -3.828 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -1.400 1.762 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.359 -3.023 0.000 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.907 -0.152 0.000 0.00 0.00 O+0 HETATM 33 O UNK 0 -1.202 3.036 0.000 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.905 3.796 0.000 0.00 0.00 C+0 HETATM 35 O UNK 0 -4.484 3.275 0.000 0.00 0.00 O+0 HETATM 36 C UNK 0 -4.010 5.065 0.000 0.00 0.00 C+0 HETATM 37 O UNK 0 2.071 3.272 0.000 0.00 0.00 O+0 HETATM 38 C UNK 0 1.545 5.066 0.000 0.00 0.00 C+0 HETATM 39 O UNK 0 0.023 6.101 0.000 0.00 0.00 O+0 HETATM 40 C UNK 0 2.227 6.683 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 3.167 2.265 0.000 0.00 0.00 C+0 HETATM 42 O UNK 0 2.814 4.053 0.000 0.00 0.00 O+0 HETATM 43 C UNK 0 4.121 5.147 0.000 0.00 0.00 C+0 HETATM 44 O UNK 0 5.576 5.871 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 3.038 6.257 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 1.498 6.268 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.738 7.608 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 1.518 8.935 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 3.058 8.924 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 3.818 7.585 0.000 0.00 0.00 C+0 HETATM 51 O UNK 0 7.236 -1.558 0.000 0.00 0.00 O+0 CONECT 1 2 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 CONECT 5 4 6 11 CONECT 6 5 7 CONECT 7 6 8 51 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 23 CONECT 11 10 5 12 41 CONECT 12 11 13 37 CONECT 13 12 14 33 CONECT 14 13 15 18 32 CONECT 15 14 16 22 31 CONECT 16 15 17 CONECT 17 16 18 CONECT 18 17 14 19 30 CONECT 19 18 20 21 CONECT 20 19 CONECT 21 19 22 28 CONECT 22 21 15 23 CONECT 23 22 10 24 CONECT 24 23 25 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 CONECT 28 21 29 CONECT 29 28 CONECT 30 18 CONECT 31 15 CONECT 32 14 CONECT 33 13 34 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 CONECT 37 12 38 CONECT 38 37 39 40 CONECT 39 38 CONECT 40 38 CONECT 41 11 42 CONECT 42 41 43 CONECT 43 42 44 45 CONECT 44 43 CONECT 45 43 46 50 CONECT 46 45 47 CONECT 47 46 48 CONECT 48 47 49 CONECT 49 48 50 CONECT 50 49 45 CONECT 51 7 MASTER 0 0 0 0 0 0 0 0 51 0 110 0 END SMILES for NP0139786 (Tasumatrol L)CC(=O)O[C@H]1C[C@H](O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](CO)C(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12COC(=O)C1=CC=CC=C1 INCHI for NP0139786 (Tasumatrol L)InChI=1S/C36H44O15/c1-17-24(42)13-25(48-18(2)38)35(16-46-32(44)22-11-9-8-10-12-22)26(17)28(49-19(3)39)27-23(14-37)29(43)34(7)36(45,33(27,6)15-47-34)31(51-21(5)41)30(35)50-20(4)40/h8-12,23-28,30-31,37,42,45H,1,13-16H2,2-7H3/t23-,24+,25+,26+,27+,28+,30+,31+,33+,34+,35-,36-/m1/s1 3D Structure for NP0139786 (Tasumatrol L) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C36H44O15 | |||||||||||||||
Average Mass | 716.7330 Da | |||||||||||||||
Monoisotopic Mass | 716.26802 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | CC(=O)O[C@H]1C[C@H](O)C(=C)[C@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](CO)C(=O)[C@@]4(C)OC[C@]3(C)[C@@]4(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12COC(=O)C1=CC=CC=C1 | |||||||||||||||
InChI Identifier | InChI=1S/C36H44O15/c1-17-24(42)13-25(48-18(2)38)35(16-46-32(44)22-11-9-8-10-12-22)26(17)28(49-19(3)39)27-23(14-37)29(43)34(7)36(45,33(27,6)15-47-34)31(51-21(5)41)30(35)50-20(4)40/h8-12,23-28,30-31,37,42,45H,1,13-16H2,2-7H3/t23-,24+,25+,26+,27+,28+,30+,31+,33+,34+,35-,36-/m1/s1 | |||||||||||||||
InChI Key | ZFXSJZPTCKIFHG-CIVXNJPZSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Predicted Spectra | ||||||||||||||||
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Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
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 | Not Available |