Showing NP-Card for antiaroside J (NP0043692)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 01:01:34 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043692 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | antiaroside J | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | antiaroside J is found in Antiaris toxicaria. It was first documented in 2013 (Liu, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043692 (antiaroside J)Mrv1652306212103013D 81 86 0 0 0 0 999 V2000 3.7373 2.0394 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 1.6132 4.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1533 2.6769 4.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9569 3.8036 3.4127 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0759 4.6935 3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 3.2418 1.9937 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1511 2.7264 1.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 2.1531 1.9298 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4692 2.7654 1.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.8948 1.5732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1130 2.5018 2.1331 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1386 1.7495 1.6808 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2605 1.6430 0.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4961 3.0764 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 3.5750 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 0.7973 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0473 0.9948 -1.6858 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3556 0.2343 -1.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8006 0.4896 -3.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -1.3061 -1.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4692 -1.9429 -2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -1.9070 -1.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9730 -3.2823 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -3.5430 -3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 -4.9898 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 -5.5739 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.5679 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -4.5473 -1.6316 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0257 -1.8297 -0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7861 -1.2920 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6091 -1.5670 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2954 -2.9555 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -0.7161 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0547 -1.2541 -0.5698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1709 -0.4554 -0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0556 1.0489 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0608 1.1338 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.7870 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9128 1.1537 2.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 2.1960 5.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 2.9687 4.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 1.2703 4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 0.7353 4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1946 3.0777 5.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 2.2128 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 4.3826 3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7906 4.2481 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 4.0567 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.3152 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8832 1.6307 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 0.9078 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 3.5596 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.5056 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.7562 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 2.2600 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 3.6477 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 1.1715 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 0.7054 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 2.0565 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 0.6576 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.4453 -3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.9601 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -1.3724 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -1.9831 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.2277 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 -2.8645 -3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -4.7387 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -4.6146 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 -2.7987 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -1.1587 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -0.2260 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -1.7911 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -3.0905 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -0.8332 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.2445 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -2.2990 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -0.8771 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -0.6222 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 2.0813 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 1.2882 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 2.7929 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 33 31 1 0 0 0 0 20 18 1 0 0 0 0 18 17 1 0 0 0 0 20 31 1 0 0 0 0 11 10 1 0 0 0 0 8 6 1 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 29 22 1 0 0 0 0 22 20 1 0 0 0 0 11 12 1 0 0 0 0 22 23 1 0 0 0 0 10 38 1 0 0 0 0 20 21 1 6 0 0 0 38 36 1 0 0 0 0 31 32 1 6 0 0 0 13 12 1 0 0 0 0 13 14 1 6 0 0 0 13 36 1 0 0 0 0 36 37 1 6 0 0 0 3 2 1 0 0 0 0 18 19 1 0 0 0 0 10 9 1 0 0 0 0 23 28 1 0 0 0 0 2 39 1 0 0 0 0 39 8 1 0 0 0 0 13 16 1 0 0 0 0 28 27 1 0 0 0 0 27 25 1 0 0 0 0 25 24 1 0 0 0 0 24 23 2 0 0 0 0 36 35 1 0 0 0 0 25 26 2 0 0 0 0 35 34 1 0 0 0 0 34 33 1 0 0 0 0 14 15 2 0 0 0 0 16 33 1 0 0 0 0 14 56 1 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 5 47 1 0 0 0 0 8 50 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 1 0 0 0 6 48 1 6 0 0 0 7 49 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 1 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 10 51 1 1 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 16 57 1 1 0 0 0 33 74 1 1 0 0 0 18 60 1 1 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 22 65 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 32 73 1 0 0 0 0 37 79 1 0 0 0 0 19 61 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 24 66 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 M END 3D MOL for NP0043692 (antiaroside J)RDKit 3D 81 86 0 0 0 0 0 0 0 0999 V2000 3.7373 2.0394 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 1.6132 4.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1533 2.6769 4.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 3.8036 3.4127 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0759 4.6935 3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 3.2418 1.9937 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1511 2.7264 1.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 2.1531 1.9298 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4692 2.7654 1.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.8948 1.5732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1130 2.5018 2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.7495 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 1.6430 0.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4961 3.0764 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 3.5750 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 0.7973 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0473 0.9948 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 0.2343 -1.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8006 0.4896 -3.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -1.3061 -1.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4692 -1.9429 -2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -1.9070 -1.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9730 -3.2823 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -3.5430 -3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 -4.9898 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 -5.5739 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.5679 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -4.5473 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -1.8297 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -1.2920 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -1.5670 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2954 -2.9555 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -0.7161 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0547 -1.2541 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -0.4554 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 1.0489 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0608 1.1338 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.7870 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 1.1537 2.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 2.1960 5.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 2.9687 4.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 1.2703 4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 0.7353 4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1946 3.0777 5.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 2.2128 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 4.3826 3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7906 4.2481 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 4.0567 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.3152 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8832 1.6307 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 0.9078 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 3.5596 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.5056 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.7562 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 2.2600 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 3.6477 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 1.1715 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 0.7054 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 2.0565 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 0.6576 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.4453 -3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.9601 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -1.3724 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -1.9831 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.2277 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 -2.8645 -3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -4.7387 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -4.6146 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 -2.7987 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -1.1587 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -0.2260 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -1.7911 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -3.0905 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -0.8332 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.2445 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -2.2990 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -0.8771 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -0.6222 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 2.0813 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 1.2882 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 2.7929 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 16 17 1 0 33 31 1 0 20 18 1 0 18 17 1 0 20 31 1 0 11 10 1 0 8 6 1 0 6 4 1 0 4 3 1 0 31 30 1 0 30 29 1 0 29 22 1 0 22 20 1 0 11 12 1 0 22 23 1 0 10 38 1 0 20 21 1 6 38 36 1 0 31 32 1 6 13 12 1 0 13 14 1 6 13 36 1 0 36 37 1 6 3 2 1 0 18 19 1 0 10 9 1 0 23 28 1 0 2 39 1 0 39 8 1 0 13 16 1 0 28 27 1 0 27 25 1 0 25 24 1 0 24 23 2 0 36 35 1 0 25 26 2 0 35 34 1 0 34 33 1 0 14 15 2 0 16 33 1 0 14 56 1 0 2 1 1 0 8 9 1 0 4 5 1 0 5 47 1 0 8 50 1 6 3 44 1 0 3 45 1 0 4 46 1 1 6 48 1 6 7 49 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 11 52 1 0 11 53 1 0 10 51 1 1 38 80 1 0 38 81 1 0 12 54 1 0 12 55 1 0 35 77 1 0 35 78 1 0 34 75 1 0 34 76 1 0 16 57 1 1 33 74 1 1 18 60 1 1 30 71 1 0 30 72 1 0 29 69 1 0 29 70 1 0 22 65 1 6 21 62 1 0 21 63 1 0 21 64 1 0 32 73 1 0 37 79 1 0 19 61 1 0 28 67 1 0 28 68 1 0 24 66 1 0 17 58 1 0 17 59 1 0 M END 3D SDF for NP0043692 (antiaroside J)Mrv1652306212103013D 81 86 0 0 0 0 999 V2000 3.7373 2.0394 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 1.6132 4.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1533 2.6769 4.4179 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9569 3.8036 3.4127 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0759 4.6935 3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 3.2418 1.9937 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1511 2.7264 1.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 2.1531 1.9298 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4692 2.7654 1.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.8948 1.5732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1130 2.5018 2.1331 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1386 1.7495 1.6808 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2605 1.6430 0.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4961 3.0764 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 3.5750 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 0.7973 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0473 0.9948 -1.6858 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3556 0.2343 -1.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8006 0.4896 -3.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -1.3061 -1.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4692 -1.9429 -2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -1.9070 -1.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9730 -3.2823 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -3.5430 -3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 -4.9898 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 -5.5739 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.5679 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -4.5473 -1.6316 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0257 -1.8297 -0.0667 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7861 -1.2920 0.6462 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6091 -1.5670 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2954 -2.9555 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -0.7161 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0547 -1.2541 -0.5698 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1709 -0.4554 -0.1276 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0556 1.0489 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0608 1.1338 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.7870 0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9128 1.1537 2.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 2.1960 5.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 2.9687 4.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 1.2703 4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 0.7353 4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1946 3.0777 5.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 2.2128 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 4.3826 3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7906 4.2481 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 4.0567 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.3152 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8832 1.6307 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 0.9078 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 3.5596 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.5056 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.7562 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 2.2600 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 3.6477 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 1.1715 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 0.7054 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 2.0565 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 0.6576 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.4453 -3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.9601 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -1.3724 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -1.9831 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.2277 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 -2.8645 -3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -4.7387 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -4.6146 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 -2.7987 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -1.1587 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -0.2260 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -1.7911 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -3.0905 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -0.8332 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.2445 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -2.2990 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -0.8771 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -0.6222 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 2.0813 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 1.2882 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 2.7929 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 33 31 1 0 0 0 0 20 18 1 0 0 0 0 18 17 1 0 0 0 0 20 31 1 0 0 0 0 11 10 1 0 0 0 0 8 6 1 0 0 0 0 6 4 1 0 0 0 0 4 3 1 0 0 0 0 31 30 1 0 0 0 0 30 29 1 0 0 0 0 29 22 1 0 0 0 0 22 20 1 0 0 0 0 11 12 1 0 0 0 0 22 23 1 0 0 0 0 10 38 1 0 0 0 0 20 21 1 6 0 0 0 38 36 1 0 0 0 0 31 32 1 6 0 0 0 13 12 1 0 0 0 0 13 14 1 6 0 0 0 13 36 1 0 0 0 0 36 37 1 6 0 0 0 3 2 1 0 0 0 0 18 19 1 0 0 0 0 10 9 1 0 0 0 0 23 28 1 0 0 0 0 2 39 1 0 0 0 0 39 8 1 0 0 0 0 13 16 1 0 0 0 0 28 27 1 0 0 0 0 27 25 1 0 0 0 0 25 24 1 0 0 0 0 24 23 2 0 0 0 0 36 35 1 0 0 0 0 25 26 2 0 0 0 0 35 34 1 0 0 0 0 34 33 1 0 0 0 0 14 15 2 0 0 0 0 16 33 1 0 0 0 0 14 56 1 0 0 0 0 2 1 1 0 0 0 0 8 9 1 0 0 0 0 4 5 1 0 0 0 0 5 47 1 0 0 0 0 8 50 1 6 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 1 0 0 0 6 48 1 6 0 0 0 7 49 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 43 1 1 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 10 51 1 1 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 16 57 1 1 0 0 0 33 74 1 1 0 0 0 18 60 1 1 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 22 65 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 21 64 1 0 0 0 0 32 73 1 0 0 0 0 37 79 1 0 0 0 0 19 61 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 24 66 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 M END > <DATABASE_ID> NP0043692 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])=O)[C@@]4([H])C([H])([H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])C([H])([H])C([H])([H])[C@]5(O[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(O[H])C2([H])[H])[C@]1([H])O[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C29H42O10/c1-15-9-21(31)24(34)25(38-15)39-17-3-6-27(14-30)20-11-22(32)26(2)18(16-10-23(33)37-13-16)5-8-29(26,36)19(20)4-7-28(27,35)12-17/h10,14-15,17-22,24-25,31-32,34-36H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20+,21-,22-,24-,25+,26+,27+,28+,29+/m1/s1 > <INCHI_KEY> XAWYAZSPAYVPBC-QQCWGZOJSA-N > <FORMULA> C29H42O10 > <MOLECULAR_WEIGHT> 550.645 > <EXACT_MASS> 550.277797552 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 81 > <JCHEM_AVERAGE_POLARIZABILITY> 57.8878118454258 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,2S,5S,7S,10S,11S,14R,15S,16R)-5-{[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > <ALOGPS_LOGP> -0.46 > <JCHEM_LOGP> -0.3961049023333331 > <ALOGPS_LOGS> -2.91 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.422163928962835 > <JCHEM_PKA_STRONGEST_ACIDIC> 7.151114096435459 > <JCHEM_PKA_STRONGEST_BASIC> -2.976455280825826 > <JCHEM_POLAR_SURFACE_AREA> 162.98 > <JCHEM_REFRACTIVITY> 137.20489999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.84e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,2S,5S,7S,10S,11S,14R,15S,16R)-5-{[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043692 (antiaroside J)RDKit 3D 81 86 0 0 0 0 0 0 0 0999 V2000 3.7373 2.0394 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0679 1.6132 4.2853 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1533 2.6769 4.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9569 3.8036 3.4127 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0759 4.6935 3.4954 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8513 3.2418 1.9937 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1511 2.7264 1.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 2.1531 1.9298 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4692 2.7654 1.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.8948 1.5732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1130 2.5018 2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 1.7495 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2605 1.6430 0.1319 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4961 3.0764 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 3.5750 -1.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 0.7973 -0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0473 0.9948 -1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 0.2343 -1.9424 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8006 0.4896 -3.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -1.3061 -1.7102 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4692 -1.9429 -2.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 -1.9070 -1.5729 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9730 -3.2823 -2.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8252 -3.5430 -3.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8428 -4.9898 -3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5204 -5.5739 -4.1378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 -5.5679 -2.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3766 -4.5473 -1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -1.8297 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 -1.2920 0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -1.5670 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2954 -2.9555 -0.1579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3568 -0.7161 0.0560 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0547 -1.2541 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 -0.4554 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 1.0489 -0.4539 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0608 1.1338 -1.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 1.7870 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 1.1537 2.9404 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 2.1960 5.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3575 2.9687 4.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 1.2703 4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 0.7353 4.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1946 3.0777 5.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1336 2.2128 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 4.3826 3.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7906 4.2481 2.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 4.0567 1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0671 2.3152 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8832 1.6307 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5491 0.9078 2.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0455 3.5596 1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 2.5056 3.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.7562 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0171 2.2600 2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 3.6477 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 1.1715 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2973 0.7054 -2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2418 2.0565 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1248 0.6576 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7402 1.4453 -3.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.9601 -2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -1.3724 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 -1.9831 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.2277 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4259 -2.8645 -3.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -4.7387 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 -4.6146 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 -2.7987 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8759 -1.1587 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -0.2260 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6596 -1.7911 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -3.0905 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -0.8332 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 -1.2445 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -2.2990 -0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -0.8771 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 -0.6222 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 2.0813 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2073 1.2882 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 2.7929 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 16 17 1 0 33 31 1 0 20 18 1 0 18 17 1 0 20 31 1 0 11 10 1 0 8 6 1 0 6 4 1 0 4 3 1 0 31 30 1 0 30 29 1 0 29 22 1 0 22 20 1 0 11 12 1 0 22 23 1 0 10 38 1 0 20 21 1 6 38 36 1 0 31 32 1 6 13 12 1 0 13 14 1 6 13 36 1 0 36 37 1 6 3 2 1 0 18 19 1 0 10 9 1 0 23 28 1 0 2 39 1 0 39 8 1 0 13 16 1 0 28 27 1 0 27 25 1 0 25 24 1 0 24 23 2 0 36 35 1 0 25 26 2 0 35 34 1 0 34 33 1 0 14 15 2 0 16 33 1 0 14 56 1 0 2 1 1 0 8 9 1 0 4 5 1 0 5 47 1 0 8 50 1 6 3 44 1 0 3 45 1 0 4 46 1 1 6 48 1 6 7 49 1 0 1 40 1 0 1 41 1 0 1 42 1 0 2 43 1 1 11 52 1 0 11 53 1 0 10 51 1 1 38 80 1 0 38 81 1 0 12 54 1 0 12 55 1 0 35 77 1 0 35 78 1 0 34 75 1 0 34 76 1 0 16 57 1 1 33 74 1 1 18 60 1 1 30 71 1 0 30 72 1 0 29 69 1 0 29 70 1 0 22 65 1 6 21 62 1 0 21 63 1 0 21 64 1 0 32 73 1 0 37 79 1 0 19 61 1 0 28 67 1 0 28 68 1 0 24 66 1 0 17 58 1 0 17 59 1 0 M END PDB for NP0043692 (antiaroside J)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 3.737 2.039 4.900 0.00 0.00 C+0 HETATM 2 C UNK 0 5.068 1.613 4.285 0.00 0.00 C+0 HETATM 3 C UNK 0 6.153 2.677 4.418 0.00 0.00 C+0 HETATM 4 C UNK 0 5.957 3.804 3.413 0.00 0.00 C+0 HETATM 5 O UNK 0 7.076 4.694 3.495 0.00 0.00 O+0 HETATM 6 C UNK 0 5.851 3.242 1.994 0.00 0.00 C+0 HETATM 7 O UNK 0 7.151 2.726 1.631 0.00 0.00 O+0 HETATM 8 C UNK 0 4.759 2.153 1.930 0.00 0.00 C+0 HETATM 9 O UNK 0 3.469 2.765 1.963 0.00 0.00 O+0 HETATM 10 C UNK 0 2.401 1.895 1.573 0.00 0.00 C+0 HETATM 11 C UNK 0 1.113 2.502 2.133 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.139 1.750 1.681 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.261 1.643 0.132 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.496 3.076 -0.362 0.00 0.00 C+0 HETATM 15 O UNK 0 0.081 3.575 -1.325 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.538 0.797 -0.241 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.047 0.995 -1.686 0.00 0.00 C+0 HETATM 18 C UNK 0 -3.356 0.234 -1.942 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.801 0.490 -3.275 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.235 -1.306 -1.710 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.469 -1.943 -2.890 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.688 -1.907 -1.573 0.00 0.00 C+0 HETATM 23 C UNK 0 -4.973 -3.282 -2.127 0.00 0.00 C+0 HETATM 24 C UNK 0 -5.825 -3.543 -3.120 0.00 0.00 C+0 HETATM 25 C UNK 0 -5.843 -4.990 -3.313 0.00 0.00 C+0 HETATM 26 O UNK 0 -6.520 -5.574 -4.138 0.00 0.00 O+0 HETATM 27 O UNK 0 -5.003 -5.568 -2.415 0.00 0.00 O+0 HETATM 28 C UNK 0 -4.377 -4.547 -1.632 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.026 -1.830 -0.067 0.00 0.00 C+0 HETATM 30 C UNK 0 -3.786 -1.292 0.646 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.609 -1.567 -0.310 0.00 0.00 C+0 HETATM 32 O UNK 0 -2.295 -2.955 -0.158 0.00 0.00 O+0 HETATM 33 C UNK 0 -1.357 -0.716 0.056 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.055 -1.254 -0.570 0.00 0.00 C+0 HETATM 35 C UNK 0 1.171 -0.455 -0.128 0.00 0.00 C+0 HETATM 36 C UNK 0 1.056 1.049 -0.454 0.00 0.00 C+0 HETATM 37 O UNK 0 1.061 1.134 -1.884 0.00 0.00 O+0 HETATM 38 C UNK 0 2.315 1.787 0.048 0.00 0.00 C+0 HETATM 39 O UNK 0 4.913 1.154 2.940 0.00 0.00 O+0 HETATM 40 H UNK 0 3.842 2.196 5.978 0.00 0.00 H+0 HETATM 41 H UNK 0 3.357 2.969 4.468 0.00 0.00 H+0 HETATM 42 H UNK 0 2.976 1.270 4.733 0.00 0.00 H+0 HETATM 43 H UNK 0 5.399 0.735 4.853 0.00 0.00 H+0 HETATM 44 H UNK 0 6.195 3.078 5.438 0.00 0.00 H+0 HETATM 45 H UNK 0 7.134 2.213 4.245 0.00 0.00 H+0 HETATM 46 H UNK 0 5.061 4.383 3.661 0.00 0.00 H+0 HETATM 47 H UNK 0 7.791 4.248 2.995 0.00 0.00 H+0 HETATM 48 H UNK 0 5.632 4.057 1.294 0.00 0.00 H+0 HETATM 49 H UNK 0 7.067 2.315 0.753 0.00 0.00 H+0 HETATM 50 H UNK 0 4.883 1.631 0.976 0.00 0.00 H+0 HETATM 51 H UNK 0 2.549 0.908 2.026 0.00 0.00 H+0 HETATM 52 H UNK 0 1.046 3.560 1.848 0.00 0.00 H+0 HETATM 53 H UNK 0 1.158 2.506 3.229 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.122 0.756 2.142 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.017 2.260 2.097 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.276 3.648 0.174 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.343 1.172 0.407 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.297 0.705 -2.427 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.242 2.057 -1.879 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.125 0.658 -1.285 0.00 0.00 H+0 HETATM 61 H UNK 0 -3.740 1.445 -3.446 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.134 -2.960 -2.675 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.579 -1.372 -3.165 0.00 0.00 H+0 HETATM 64 H UNK 0 -3.092 -1.983 -3.791 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.383 -1.228 -2.088 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.426 -2.865 -3.699 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.599 -4.739 -0.579 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.301 -4.615 -1.799 0.00 0.00 H+0 HETATM 69 H UNK 0 -5.310 -2.799 0.357 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.876 -1.159 0.105 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.927 -0.226 0.847 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.660 -1.791 1.614 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.914 -3.091 0.727 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.226 -0.833 1.141 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.104 -1.244 -1.660 0.00 0.00 H+0 HETATM 76 H UNK 0 0.103 -2.299 -0.278 0.00 0.00 H+0 HETATM 77 H UNK 0 2.046 -0.877 -0.639 0.00 0.00 H+0 HETATM 78 H UNK 0 1.324 -0.622 0.944 0.00 0.00 H+0 HETATM 79 H UNK 0 0.970 2.081 -2.126 0.00 0.00 H+0 HETATM 80 H UNK 0 3.207 1.288 -0.351 0.00 0.00 H+0 HETATM 81 H UNK 0 2.372 2.793 -0.389 0.00 0.00 H+0 CONECT 1 2 40 41 42 CONECT 2 3 39 1 43 CONECT 3 4 2 44 45 CONECT 4 6 3 5 46 CONECT 5 4 47 CONECT 6 7 8 4 48 CONECT 7 6 49 CONECT 8 6 39 9 50 CONECT 9 10 8 CONECT 10 11 38 9 51 CONECT 11 10 12 52 53 CONECT 12 11 13 54 55 CONECT 13 12 14 36 16 CONECT 14 13 15 56 CONECT 15 14 CONECT 16 17 13 33 57 CONECT 17 16 18 58 59 CONECT 18 20 17 19 60 CONECT 19 18 61 CONECT 20 18 31 22 21 CONECT 21 20 62 63 64 CONECT 22 29 20 23 65 CONECT 23 22 28 24 CONECT 24 25 23 66 CONECT 25 27 24 26 CONECT 26 25 CONECT 27 28 25 CONECT 28 23 27 67 68 CONECT 29 30 22 69 70 CONECT 30 31 29 71 72 CONECT 31 33 20 30 32 CONECT 32 31 73 CONECT 33 31 34 16 74 CONECT 34 35 33 75 76 CONECT 35 36 34 77 78 CONECT 36 38 13 37 35 CONECT 37 36 79 CONECT 38 10 36 80 81 CONECT 39 2 8 CONECT 40 1 CONECT 41 1 CONECT 42 1 CONECT 43 2 CONECT 44 3 CONECT 45 3 CONECT 46 4 CONECT 47 5 CONECT 48 6 CONECT 49 7 CONECT 50 8 CONECT 51 10 CONECT 52 11 CONECT 53 11 CONECT 54 12 CONECT 55 12 CONECT 56 14 CONECT 57 16 CONECT 58 17 CONECT 59 17 CONECT 60 18 CONECT 61 19 CONECT 62 21 CONECT 63 21 CONECT 64 21 CONECT 65 22 CONECT 66 24 CONECT 67 28 CONECT 68 28 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 32 CONECT 74 33 CONECT 75 34 CONECT 76 34 CONECT 77 35 CONECT 78 35 CONECT 79 37 CONECT 80 38 CONECT 81 38 MASTER 0 0 0 0 0 0 0 0 81 0 172 0 END SMILES for NP0043692 (antiaroside J)[H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])=O)[C@@]4([H])C([H])([H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])C([H])([H])C([H])([H])[C@]5(O[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(O[H])C2([H])[H])[C@]1([H])O[H])C([H])([H])[H] INCHI for NP0043692 (antiaroside J)InChI=1S/C29H42O10/c1-15-9-21(31)24(34)25(38-15)39-17-3-6-27(14-30)20-11-22(32)26(2)18(16-10-23(33)37-13-16)5-8-29(26,36)19(20)4-7-28(27,35)12-17/h10,14-15,17-22,24-25,31-32,34-36H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20+,21-,22-,24-,25+,26+,27+,28+,29+/m1/s1 3D Structure for NP0043692 (antiaroside J) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C29H42O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 550.6450 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 550.27780 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,2S,5S,7S,10S,11S,14R,15S,16R)-5-{[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,2S,5S,7S,10S,11S,14R,15S,16R)-5-{[(2S,3R,4R,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-7,11,16-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])[C@]([H])(O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]3(C([H])=O)[C@@]4([H])C([H])([H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])[C@@]([H])(C6=C([H])C(=O)OC6([H])[H])C([H])([H])C([H])([H])[C@]5(O[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]3(O[H])C2([H])[H])[C@]1([H])O[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C29H42O10/c1-15-9-21(31)24(34)25(38-15)39-17-3-6-27(14-30)20-11-22(32)26(2)18(16-10-23(33)37-13-16)5-8-29(26,36)19(20)4-7-28(27,35)12-17/h10,14-15,17-22,24-25,31-32,34-36H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20+,21-,22-,24-,25+,26+,27+,28+,29+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | XAWYAZSPAYVPBC-QQCWGZOJSA-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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