Showing NP-Card for prorocentin-4 (NP0039964)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-20 22:14:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:13:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0039964 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | prorocentin-4 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | prorocentin-4 is found in Prorocentrum sp. It was first documented in 2010 (Lu, C.-K., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0039964 (prorocentin-4)Mrv1652306212100143D 83 84 0 0 0 0 999 V2000 -6.7480 0.3110 3.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 0.6001 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8632 -0.4129 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9160 -0.1231 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 -1.1699 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6670 -1.3914 -2.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0446 -0.1617 -3.0641 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5900 -0.5605 -3.1288 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4160 -1.2882 -1.8047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2660 -2.2866 -1.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1125 -2.9960 -0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8848 -3.8900 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -4.4891 -1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -4.1230 0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1514 -4.6017 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -2.9411 1.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1272 -1.8993 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -2.3632 0.3904 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8925 -3.3241 0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3971 -2.7944 -1.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3750 -1.6338 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -2.4160 -1.9349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2016 -1.4330 -3.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9915 -1.3098 -4.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -2.6008 -4.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -0.1372 -4.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 1.2518 -4.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2172 1.7071 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 2.1184 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 2.2912 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.4181 -0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0077 1.3104 0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5144 0.0782 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -1.8981 -0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 -1.9624 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -0.7114 3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 1.1046 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8280 1.6423 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -1.4536 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 0.9139 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2905 -2.1259 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 -0.8775 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 -2.1434 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 0.0630 -4.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 0.7308 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 0.2906 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -1.2381 -3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -0.5599 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -1.7669 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -3.0406 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -2.2522 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -3.6265 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -4.9673 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -3.8242 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -4.9093 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -5.4622 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -3.3067 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -1.2553 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -1.4663 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -4.3444 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -3.3580 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -3.5787 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -0.7731 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -1.2965 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -1.9486 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -3.3446 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -0.4521 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -1.7568 -3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 -3.1848 -3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -2.4292 -5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -3.2011 -5.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.1616 -5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 1.2971 -3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.9320 -4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.6424 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 1.5185 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 2.2440 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 3.2701 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 3.3736 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 2.5381 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 1.1440 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 1.5819 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -0.1715 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 18 19 1 0 0 0 0 28 29 2 0 0 0 0 8 9 1 0 0 0 0 29 31 1 0 0 0 0 18 16 1 0 0 0 0 31 32 1 0 0 0 0 19 20 1 0 0 0 0 32 33 1 0 0 0 0 16 14 1 0 0 0 0 29 30 1 0 0 0 0 9 35 1 0 0 0 0 24 25 1 0 0 0 0 14 12 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 12 11 1 0 0 0 0 4 3 2 0 0 0 0 35 6 1 0 0 0 0 3 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 2 0 0 0 0 10 9 1 0 0 0 0 9 48 1 1 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 22 23 1 0 0 0 0 22 66 1 6 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 14 15 1 0 0 0 0 20 22 1 0 0 0 0 6 43 1 6 0 0 0 24 26 2 0 0 0 0 12 13 2 0 0 0 0 22 34 1 0 0 0 0 18 59 1 1 0 0 0 18 34 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 6 0 0 0 16 57 1 1 0 0 0 14 53 1 6 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 4 40 1 0 0 0 0 3 39 1 0 0 0 0 2 38 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 17 58 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 M END 3D MOL for NP0039964 (prorocentin-4)RDKit 3D 83 84 0 0 0 0 0 0 0 0999 V2000 -6.7480 0.3110 3.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 0.6001 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8632 -0.4129 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9160 -0.1231 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 -1.1699 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 -1.3914 -2.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0446 -0.1617 -3.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -0.5605 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -1.2882 -1.8047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2660 -2.2866 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -2.9960 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -3.8900 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -4.4891 -1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -4.1230 0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1514 -4.6017 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -2.9411 1.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1272 -1.8993 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -2.3632 0.3904 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8925 -3.3241 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 -2.7944 -1.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3750 -1.6338 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -2.4160 -1.9349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2016 -1.4330 -3.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -1.3098 -4.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -2.6008 -4.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -0.1372 -4.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 1.2518 -4.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 1.7071 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 2.1184 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 2.2912 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.4181 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 1.3104 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 0.0782 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -1.8981 -0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 -1.9624 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -0.7114 3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 1.1046 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8280 1.6423 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -1.4536 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 0.9139 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2905 -2.1259 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 -0.8775 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 -2.1434 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 0.0630 -4.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 0.7308 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 0.2906 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -1.2381 -3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -0.5599 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -1.7669 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -3.0406 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -2.2522 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -3.6265 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -4.9673 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -3.8242 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -4.9093 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -5.4622 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -3.3067 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -1.2553 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -1.4663 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -4.3444 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -3.3580 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -3.5787 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -0.7731 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -1.2965 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -1.9486 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -3.3446 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -0.4521 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -1.7568 -3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 -3.1848 -3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -2.4292 -5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -3.2011 -5.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.1616 -5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 1.2971 -3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.9320 -4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.6424 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 1.5185 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 2.2440 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 3.2701 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 3.3736 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 2.5381 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 1.1440 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 1.5819 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -0.1715 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 27 28 1 0 18 19 1 0 28 29 2 0 8 9 1 0 29 31 1 0 18 16 1 0 31 32 1 0 19 20 1 0 32 33 1 0 16 14 1 0 29 30 1 0 9 35 1 0 24 25 1 0 14 12 1 0 6 5 1 0 5 4 1 0 12 11 1 0 4 3 2 0 35 6 1 0 3 2 1 0 11 10 1 0 2 1 2 0 10 9 1 0 9 48 1 1 6 7 1 0 16 17 1 0 22 23 1 0 22 66 1 6 7 8 1 0 20 21 1 0 23 24 1 0 14 15 1 0 20 22 1 0 6 43 1 6 24 26 2 0 12 13 2 0 22 34 1 0 18 59 1 1 18 34 1 0 7 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 19 60 1 0 19 61 1 0 20 62 1 6 16 57 1 1 14 53 1 6 11 51 1 0 11 52 1 0 10 49 1 0 10 50 1 0 23 67 1 0 23 68 1 0 26 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 30 76 1 0 30 77 1 0 30 78 1 0 25 69 1 0 25 70 1 0 25 71 1 0 5 41 1 0 5 42 1 0 4 40 1 0 3 39 1 0 2 38 1 0 1 36 1 0 1 37 1 0 17 58 1 0 21 63 1 0 21 64 1 0 21 65 1 0 15 54 1 0 15 55 1 0 15 56 1 0 M END 3D SDF for NP0039964 (prorocentin-4)Mrv1652306212100143D 83 84 0 0 0 0 999 V2000 -6.7480 0.3110 3.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 0.6001 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8632 -0.4129 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9160 -0.1231 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 -1.1699 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6670 -1.3914 -2.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0446 -0.1617 -3.0641 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5900 -0.5605 -3.1288 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4160 -1.2882 -1.8047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2660 -2.2866 -1.8198 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1125 -2.9960 -0.4765 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8848 -3.8900 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -4.4891 -1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -4.1230 0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1514 -4.6017 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -2.9411 1.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1272 -1.8993 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -2.3632 0.3904 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8925 -3.3241 0.0604 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3971 -2.7944 -1.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3750 -1.6338 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -2.4160 -1.9349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2016 -1.4330 -3.1133 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9915 -1.3098 -4.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -2.6008 -4.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -0.1372 -4.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 1.2518 -4.0355 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2172 1.7071 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 2.1184 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 2.2912 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.4181 -0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0077 1.3104 0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5144 0.0782 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -1.8981 -0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 -1.9624 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -0.7114 3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 1.1046 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8280 1.6423 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -1.4536 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 0.9139 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2905 -2.1259 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 -0.8775 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 -2.1434 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 0.0630 -4.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 0.7308 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 0.2906 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -1.2381 -3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -0.5599 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -1.7669 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -3.0406 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -2.2522 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -3.6265 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -4.9673 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -3.8242 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -4.9093 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -5.4622 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -3.3067 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -1.2553 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -1.4663 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -4.3444 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -3.3580 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -3.5787 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -0.7731 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -1.2965 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -1.9486 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -3.3446 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -0.4521 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -1.7568 -3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 -3.1848 -3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -2.4292 -5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -3.2011 -5.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.1616 -5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 1.2971 -3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.9320 -4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.6424 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 1.5185 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 2.2440 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 3.2701 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 3.3736 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 2.5381 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 1.1440 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 1.5819 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -0.1715 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 18 19 1 0 0 0 0 28 29 2 0 0 0 0 8 9 1 0 0 0 0 29 31 1 0 0 0 0 18 16 1 0 0 0 0 31 32 1 0 0 0 0 19 20 1 0 0 0 0 32 33 1 0 0 0 0 16 14 1 0 0 0 0 29 30 1 0 0 0 0 9 35 1 0 0 0 0 24 25 1 0 0 0 0 14 12 1 0 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 12 11 1 0 0 0 0 4 3 2 0 0 0 0 35 6 1 0 0 0 0 3 2 1 0 0 0 0 11 10 1 0 0 0 0 2 1 2 0 0 0 0 10 9 1 0 0 0 0 9 48 1 1 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 22 23 1 0 0 0 0 22 66 1 6 0 0 0 7 8 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 14 15 1 0 0 0 0 20 22 1 0 0 0 0 6 43 1 6 0 0 0 24 26 2 0 0 0 0 12 13 2 0 0 0 0 22 34 1 0 0 0 0 18 59 1 1 0 0 0 18 34 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 6 0 0 0 16 57 1 1 0 0 0 14 53 1 6 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 23 67 1 0 0 0 0 23 68 1 0 0 0 0 26 72 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 75 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 4 40 1 0 0 0 0 3 39 1 0 0 0 0 2 38 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 17 58 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 21 65 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 M END > <DATABASE_ID> NP0039964 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[C@]1([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])C(\[H])=C(/[H])C([H])=C([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H48O5/c1-6-7-8-12-25-13-14-26(34-25)15-16-27(32)24(5)30(33)29-20-23(4)28(35-29)19-22(3)11-9-10-21(2)17-18-31/h6-8,10-11,23-26,28-31,33H,1,9,12-20H2,2-5H3/b8-7+,21-10+,22-11-/t23-,24-,25-,26+,28-,29+,30-/m0/s1 > <INCHI_KEY> UGCGAEQRRHCUOG-IUHHEHKCSA-N > <FORMULA> C30H48O5 > <MOLECULAR_WEIGHT> 488.709 > <EXACT_MASS> 488.350174646 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 83 > <JCHEM_AVERAGE_POLARIZABILITY> 56.20918410527436 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2R)-1-hydroxy-1-[(2R,4S,5S)-5-[(2Z,5E)-8-hydroxy-2,6-dimethylocta-2,5-dien-1-yl]-4-methyloxolan-2-yl]-2-methyl-5-[(2R,5R)-5-[(2E)-penta-2,4-dien-1-yl]oxolan-2-yl]pentan-3-one > <ALOGPS_LOGP> 5.50 > <JCHEM_LOGP> 5.269080431999999 > <ALOGPS_LOGS> -5.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 17.0358832356993 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.786110038503544 > <JCHEM_PKA_STRONGEST_BASIC> -1.903665979779276 > <JCHEM_POLAR_SURFACE_AREA> 75.99000000000001 > <JCHEM_REFRACTIVITY> 145.86760000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.23e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2R)-1-hydroxy-1-[(2R,4S,5S)-5-[(2Z,5E)-8-hydroxy-2,6-dimethylocta-2,5-dien-1-yl]-4-methyloxolan-2-yl]-2-methyl-5-[(2R,5R)-5-[(2E)-penta-2,4-dien-1-yl]oxolan-2-yl]pentan-3-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0039964 (prorocentin-4)RDKit 3D 83 84 0 0 0 0 0 0 0 0999 V2000 -6.7480 0.3110 3.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8137 0.6001 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8632 -0.4129 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9160 -0.1231 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9781 -1.1699 -1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6670 -1.3914 -2.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0446 -0.1617 -3.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -0.5605 -3.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -1.2882 -1.8047 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2660 -2.2866 -1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1125 -2.9960 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8848 -3.8900 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 -4.4891 -1.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 -4.1230 0.8662 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1514 -4.6017 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6969 -2.9411 1.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1272 -1.8993 1.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7579 -2.3632 0.3904 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8925 -3.3241 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 -2.7944 -1.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3750 -1.6338 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -2.4160 -1.9349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2016 -1.4330 -3.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9915 -1.3098 -4.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -2.6008 -4.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -0.1372 -4.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 1.2518 -4.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2172 1.7071 -2.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 2.1184 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 2.2912 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.4181 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 1.3104 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 0.0782 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -1.8981 -0.8715 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 -1.9624 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 -0.7114 3.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7094 1.1046 3.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8280 1.6423 1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8429 -1.4536 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9302 0.9139 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2905 -2.1259 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 -0.8775 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8529 -2.1434 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4755 0.0630 -4.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 0.7308 -2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 0.2906 -3.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -1.2381 -3.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 -0.5599 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -1.7669 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 -3.0406 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -2.2522 0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 -3.6265 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 -4.9673 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -3.8242 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -4.9093 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -5.4622 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -3.3067 2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -1.2553 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 -1.4663 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 -4.3444 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -3.3580 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -3.5787 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 -0.7731 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -1.2965 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2256 -1.9486 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -3.3446 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -0.4521 -2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 -1.7568 -3.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 -3.1848 -3.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -2.4292 -5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2559 -3.2011 -5.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -0.1616 -5.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 1.2971 -3.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 1.9320 -4.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 1.6424 -2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6525 1.5185 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 2.2440 -2.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4745 3.2701 -0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 3.3736 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1243 2.5381 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0137 1.1440 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6219 1.5819 1.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 -0.1715 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 27 28 1 0 18 19 1 0 28 29 2 0 8 9 1 0 29 31 1 0 18 16 1 0 31 32 1 0 19 20 1 0 32 33 1 0 16 14 1 0 29 30 1 0 9 35 1 0 24 25 1 0 14 12 1 0 6 5 1 0 5 4 1 0 12 11 1 0 4 3 2 0 35 6 1 0 3 2 1 0 11 10 1 0 2 1 2 0 10 9 1 0 9 48 1 1 6 7 1 0 16 17 1 0 22 23 1 0 22 66 1 6 7 8 1 0 20 21 1 0 23 24 1 0 14 15 1 0 20 22 1 0 6 43 1 6 24 26 2 0 12 13 2 0 22 34 1 0 18 59 1 1 18 34 1 0 7 44 1 0 7 45 1 0 8 46 1 0 8 47 1 0 19 60 1 0 19 61 1 0 20 62 1 6 16 57 1 1 14 53 1 6 11 51 1 0 11 52 1 0 10 49 1 0 10 50 1 0 23 67 1 0 23 68 1 0 26 72 1 0 27 73 1 0 27 74 1 0 28 75 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 30 76 1 0 30 77 1 0 30 78 1 0 25 69 1 0 25 70 1 0 25 71 1 0 5 41 1 0 5 42 1 0 4 40 1 0 3 39 1 0 2 38 1 0 1 36 1 0 1 37 1 0 17 58 1 0 21 63 1 0 21 64 1 0 21 65 1 0 15 54 1 0 15 55 1 0 15 56 1 0 M END PDB for NP0039964 (prorocentin-4)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 -6.748 0.311 3.068 0.00 0.00 C+0 HETATM 2 C UNK 0 -6.814 0.600 1.764 0.00 0.00 C+0 HETATM 3 C UNK 0 -6.863 -0.413 0.738 0.00 0.00 C+0 HETATM 4 C UNK 0 -6.916 -0.123 -0.571 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.978 -1.170 -1.655 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.667 -1.391 -2.418 0.00 0.00 C+0 HETATM 7 C UNK 0 -5.045 -0.162 -3.064 0.00 0.00 C+0 HETATM 8 C UNK 0 -3.590 -0.561 -3.129 0.00 0.00 C+0 HETATM 9 C UNK 0 -3.416 -1.288 -1.805 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.266 -2.287 -1.820 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.112 -2.996 -0.477 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.885 -3.890 -0.453 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.507 -4.489 -1.466 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.160 -4.123 0.866 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.151 -4.602 1.931 0.00 0.00 C+0 HETATM 16 C UNK 0 0.697 -2.941 1.356 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.127 -1.899 1.885 0.00 0.00 O+0 HETATM 18 C UNK 0 1.758 -2.363 0.390 0.00 0.00 C+0 HETATM 19 C UNK 0 2.893 -3.324 0.060 0.00 0.00 C+0 HETATM 20 C UNK 0 3.397 -2.794 -1.268 0.00 0.00 C+0 HETATM 21 C UNK 0 4.375 -1.634 -1.073 0.00 0.00 C+0 HETATM 22 C UNK 0 2.067 -2.416 -1.935 0.00 0.00 C+0 HETATM 23 C UNK 0 2.202 -1.433 -3.113 0.00 0.00 C+0 HETATM 24 C UNK 0 0.992 -1.310 -4.027 0.00 0.00 C+0 HETATM 25 C UNK 0 0.446 -2.601 -4.586 0.00 0.00 C+0 HETATM 26 C UNK 0 0.436 -0.137 -4.400 0.00 0.00 C+0 HETATM 27 C UNK 0 0.885 1.252 -4.035 0.00 0.00 C+0 HETATM 28 C UNK 0 0.217 1.707 -2.773 0.00 0.00 C+0 HETATM 29 C UNK 0 0.793 2.118 -1.625 0.00 0.00 C+0 HETATM 30 C UNK 0 2.271 2.291 -1.410 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.079 2.418 -0.418 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.008 1.310 0.634 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.514 0.078 0.121 0.00 0.00 O+0 HETATM 34 O UNK 0 1.225 -1.898 -0.872 0.00 0.00 O+0 HETATM 35 O UNK 0 -4.662 -1.962 -1.556 0.00 0.00 O+0 HETATM 36 H UNK 0 -6.726 -0.711 3.432 0.00 0.00 H+0 HETATM 37 H UNK 0 -6.709 1.105 3.808 0.00 0.00 H+0 HETATM 38 H UNK 0 -6.828 1.642 1.453 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.843 -1.454 1.056 0.00 0.00 H+0 HETATM 40 H UNK 0 -6.930 0.914 -0.897 0.00 0.00 H+0 HETATM 41 H UNK 0 -7.290 -2.126 -1.215 0.00 0.00 H+0 HETATM 42 H UNK 0 -7.764 -0.878 -2.361 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.853 -2.143 -3.196 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.476 0.063 -4.044 0.00 0.00 H+0 HETATM 45 H UNK 0 -5.143 0.731 -2.438 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.913 0.291 -3.238 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.430 -1.238 -3.976 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.276 -0.560 -0.996 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.336 -1.767 -2.073 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.441 -3.041 -2.598 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.045 -2.252 0.319 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.984 -3.627 -0.267 0.00 0.00 H+0 HETATM 53 H UNK 0 0.518 -4.967 0.681 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.871 -3.824 2.207 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.623 -4.909 2.839 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.724 -5.462 1.567 0.00 0.00 H+0 HETATM 57 H UNK 0 1.253 -3.307 2.230 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.317 -1.255 1.165 0.00 0.00 H+0 HETATM 59 H UNK 0 2.176 -1.466 0.866 0.00 0.00 H+0 HETATM 60 H UNK 0 2.520 -4.344 -0.083 0.00 0.00 H+0 HETATM 61 H UNK 0 3.653 -3.358 0.846 0.00 0.00 H+0 HETATM 62 H UNK 0 3.908 -3.579 -1.838 0.00 0.00 H+0 HETATM 63 H UNK 0 3.908 -0.773 -0.585 0.00 0.00 H+0 HETATM 64 H UNK 0 4.775 -1.297 -2.035 0.00 0.00 H+0 HETATM 65 H UNK 0 5.226 -1.949 -0.459 0.00 0.00 H+0 HETATM 66 H UNK 0 1.601 -3.345 -2.280 0.00 0.00 H+0 HETATM 67 H UNK 0 2.467 -0.452 -2.709 0.00 0.00 H+0 HETATM 68 H UNK 0 3.038 -1.757 -3.747 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.052 -3.185 -3.809 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.286 -2.429 -5.383 0.00 0.00 H+0 HETATM 71 H UNK 0 1.256 -3.201 -5.013 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.430 -0.162 -5.061 0.00 0.00 H+0 HETATM 73 H UNK 0 1.975 1.297 -3.989 0.00 0.00 H+0 HETATM 74 H UNK 0 0.598 1.932 -4.847 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.871 1.642 -2.803 0.00 0.00 H+0 HETATM 76 H UNK 0 2.652 1.519 -0.736 0.00 0.00 H+0 HETATM 77 H UNK 0 2.851 2.244 -2.334 0.00 0.00 H+0 HETATM 78 H UNK 0 2.474 3.270 -0.963 0.00 0.00 H+0 HETATM 79 H UNK 0 0.226 3.374 0.025 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.124 2.538 -0.730 0.00 0.00 H+0 HETATM 81 H UNK 0 1.014 1.144 0.991 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.622 1.582 1.498 0.00 0.00 H+0 HETATM 83 H UNK 0 0.055 -0.172 -0.641 0.00 0.00 H+0 CONECT 1 2 36 37 CONECT 2 3 1 38 CONECT 3 4 2 39 CONECT 4 5 3 40 CONECT 5 6 4 41 42 CONECT 6 5 35 7 43 CONECT 7 6 8 44 45 CONECT 8 9 7 46 47 CONECT 9 8 35 10 48 CONECT 10 11 9 49 50 CONECT 11 12 10 51 52 CONECT 12 14 11 13 CONECT 13 12 CONECT 14 16 12 15 53 CONECT 15 14 54 55 56 CONECT 16 18 14 17 57 CONECT 17 16 58 CONECT 18 19 16 59 34 CONECT 19 18 20 60 61 CONECT 20 19 21 22 62 CONECT 21 20 63 64 65 CONECT 22 23 66 20 34 CONECT 23 22 24 67 68 CONECT 24 25 23 26 CONECT 25 24 69 70 71 CONECT 26 27 24 72 CONECT 27 26 28 73 74 CONECT 28 27 29 75 CONECT 29 28 31 30 CONECT 30 29 76 77 78 CONECT 31 29 32 79 80 CONECT 32 31 33 81 82 CONECT 33 32 83 CONECT 34 22 18 CONECT 35 9 6 CONECT 36 1 CONECT 37 1 CONECT 38 2 CONECT 39 3 CONECT 40 4 CONECT 41 5 CONECT 42 5 CONECT 43 6 CONECT 44 7 CONECT 45 7 CONECT 46 8 CONECT 47 8 CONECT 48 9 CONECT 49 10 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 14 CONECT 54 15 CONECT 55 15 CONECT 56 15 CONECT 57 16 CONECT 58 17 CONECT 59 18 CONECT 60 19 CONECT 61 19 CONECT 62 20 CONECT 63 21 CONECT 64 21 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 23 CONECT 69 25 CONECT 70 25 CONECT 71 25 CONECT 72 26 CONECT 73 27 CONECT 74 27 CONECT 75 28 CONECT 76 30 CONECT 77 30 CONECT 78 30 CONECT 79 31 CONECT 80 31 CONECT 81 32 CONECT 82 32 CONECT 83 33 MASTER 0 0 0 0 0 0 0 0 83 0 168 0 END SMILES for NP0039964 (prorocentin-4)[H]OC([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[C@]1([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])C(\[H])=C(/[H])C([H])=C([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0039964 (prorocentin-4)InChI=1S/C30H48O5/c1-6-7-8-12-25-13-14-26(34-25)15-16-27(32)24(5)30(33)29-20-23(4)28(35-29)19-22(3)11-9-10-21(2)17-18-31/h6-8,10-11,23-26,28-31,33H,1,9,12-20H2,2-5H3/b8-7+,21-10+,22-11-/t23-,24-,25-,26+,28-,29+,30-/m0/s1 3D Structure for NP0039964 (prorocentin-4) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H48O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 488.7090 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 488.35017 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2R)-1-hydroxy-1-[(2R,4S,5S)-5-[(2Z,5E)-8-hydroxy-2,6-dimethylocta-2,5-dien-1-yl]-4-methyloxolan-2-yl]-2-methyl-5-[(2R,5R)-5-[(2E)-penta-2,4-dien-1-yl]oxolan-2-yl]pentan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2R)-1-hydroxy-1-[(2R,4S,5S)-5-[(2Z,5E)-8-hydroxy-2,6-dimethylocta-2,5-dien-1-yl]-4-methyloxolan-2-yl]-2-methyl-5-[(2R,5R)-5-[(2E)-penta-2,4-dien-1-yl]oxolan-2-yl]pentan-3-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@]1([H])O[C@]([H])(C([H])([H])[C@]1([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(C(=O)C([H])([H])C([H])([H])[C@]1([H])O[C@@]([H])(C([H])([H])C(\[H])=C(/[H])C([H])=C([H])[H])C([H])([H])C1([H])[H])C([H])([H])[H])\C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H48O5/c1-6-7-8-12-25-13-14-26(34-25)15-16-27(32)24(5)30(33)29-20-23(4)28(35-29)19-22(3)11-9-10-21(2)17-18-31/h6-8,10-11,23-26,28-31,33H,1,9,12-20H2,2-5H3/b8-7+,21-10+,22-11-/t23-,24-,25-,26+,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | UGCGAEQRRHCUOG-IUHHEHKCSA-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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