Showing NP-Card for Versisponic acid E (NP0003490)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 00:43:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:46:33 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0003490 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Versisponic acid E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Versisponic acid E is found in Laetiporus sulphureus and Laetiporus versisporus. It was first documented in 2000 (PMID: 11045442). Based on a literature review very few articles have been published on (2R)-2-[(2S,5S,11R,12R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyl-12-(2-oxopropyl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0003490 (Versisponic acid E)Mrv1652307012117093D 94 97 0 0 0 0 999 V2000 1.7514 -5.0212 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -3.7329 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -3.7264 -1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -2.4256 -1.8132 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6323 -1.8374 -0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0418 -1.5982 0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0135 -0.1972 0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0990 -0.0415 1.6179 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2999 1.2435 2.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5867 2.4415 1.4064 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8092 2.2377 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 2.2783 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 2.0426 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 2.5516 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -1.1892 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -1.1111 3.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -2.3701 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -0.0520 1.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1695 -0.9562 2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 1.3021 1.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4579 1.3511 1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1322 0.2560 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -0.5804 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 -1.5572 -1.0674 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7590 -1.4614 -0.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1908 -0.0592 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6357 0.1785 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8954 0.7928 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 -1.0714 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 1.1508 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6370 1.0919 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3292 2.2384 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8240 2.2537 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 3.2956 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 0.8285 1.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2258 1.1222 1.6726 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5940 0.0680 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7268 -1.2514 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.5273 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3517 0.3432 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -4.8933 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -5.6949 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -5.4691 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -2.6305 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.8075 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -2.5928 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.6820 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -2.3493 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 0.5072 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -0.0803 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.5717 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 1.1443 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 3.3530 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 2.6499 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 2.0301 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.9742 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 1.8095 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 1.2165 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.7485 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 3.5139 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 2.6795 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -2.3529 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -1.9284 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -1.1932 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.4419 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 1.5562 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 2.1015 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 1.3757 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 2.3078 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -1.2645 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -2.5787 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -2.2499 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.5871 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 0.6418 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 1.3117 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 1.5657 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.0433 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -0.7967 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -1.9160 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 -1.3334 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 2.1550 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2686 2.2335 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1679 1.3927 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1209 3.1721 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 -0.1836 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.5149 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 2.1449 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 1.0618 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -1.9952 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -1.0273 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -1.6995 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 0.1546 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 1.4139 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 0.1020 -1.9317 H 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 4 5 1 0 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 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 1 0 0 0 23 39 1 0 0 0 0 39 40 1 6 0 0 0 39 5 1 0 0 0 0 39 18 1 0 0 0 0 37 22 1 0 0 0 0 37 26 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 1 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 6 0 0 0 8 50 1 6 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 6 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 81 1 6 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 M END 3D MOL for NP0003490 (Versisponic acid E)RDKit 3D 94 97 0 0 0 0 0 0 0 0999 V2000 1.7514 -5.0212 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -3.7329 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -3.7264 -1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -2.4256 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -1.8374 -0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0418 -1.5982 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -0.1972 0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0990 -0.0415 1.6179 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2999 1.2435 2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 2.4415 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 2.2377 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 2.2783 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 2.0426 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 2.5516 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -1.1892 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -1.1111 3.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -2.3701 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -0.0520 1.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1695 -0.9562 2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 1.3021 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 1.3511 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 0.2560 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -0.5804 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 -1.5572 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -1.4614 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -0.0592 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6357 0.1785 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8954 0.7928 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 -1.0714 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 1.1508 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6370 1.0919 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3292 2.2384 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8240 2.2537 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 3.2956 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 0.8285 1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 1.1222 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.0680 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7268 -1.2514 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.5273 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3517 0.3432 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -4.8933 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -5.6949 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -5.4691 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -2.6305 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.8075 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -2.5928 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.6820 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -2.3493 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 0.5072 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -0.0803 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.5717 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 1.1443 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 3.3530 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 2.6499 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 2.0301 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.9742 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 1.8095 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 1.2165 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.7485 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 3.5139 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 2.6795 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -2.3529 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -1.9284 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -1.1932 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.4419 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 1.5562 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 2.1015 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 1.3757 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 2.3078 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -1.2645 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -2.5787 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -2.2499 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.5871 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 0.6418 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 1.3117 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 1.5657 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.0433 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -0.7967 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -1.9160 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 -1.3334 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 2.1550 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2686 2.2335 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1679 1.3927 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1209 3.1721 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 -0.1836 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.5149 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 2.1449 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 1.0618 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -1.9952 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -1.0273 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -1.6995 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 0.1546 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 1.4139 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 0.1020 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 8 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 2 0 30 35 1 0 35 36 1 0 36 37 1 0 37 38 1 1 23 39 1 0 39 40 1 6 39 5 1 0 39 18 1 0 37 22 1 0 37 26 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 44 1 0 4 45 1 0 5 46 1 1 6 47 1 0 6 48 1 0 7 49 1 6 8 50 1 6 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 13 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 14 61 1 0 17 62 1 0 19 63 1 0 19 64 1 0 19 65 1 0 20 66 1 0 20 67 1 0 21 68 1 0 21 69 1 0 24 70 1 0 24 71 1 0 25 72 1 0 25 73 1 0 26 74 1 6 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 29 80 1 0 30 81 1 6 33 82 1 0 33 83 1 0 33 84 1 0 35 85 1 0 35 86 1 0 36 87 1 0 36 88 1 0 38 89 1 0 38 90 1 0 38 91 1 0 40 92 1 0 40 93 1 0 40 94 1 0 M END 3D SDF for NP0003490 (Versisponic acid E)Mrv1652307012117093D 94 97 0 0 0 0 999 V2000 1.7514 -5.0212 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -3.7329 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -3.7264 -1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -2.4256 -1.8132 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6323 -1.8374 -0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0418 -1.5982 0.0855 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0135 -0.1972 0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0990 -0.0415 1.6179 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2999 1.2435 2.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5867 2.4415 1.4064 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8092 2.2377 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 2.2783 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 2.0426 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 2.5516 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -1.1892 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -1.1111 3.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -2.3701 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -0.0520 1.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1695 -0.9562 2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 1.3021 1.2728 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4579 1.3511 1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1322 0.2560 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -0.5804 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 -1.5572 -1.0674 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7590 -1.4614 -0.9827 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1908 -0.0592 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6357 0.1785 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8954 0.7928 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 -1.0714 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 1.1508 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6370 1.0919 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3292 2.2384 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8240 2.2537 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 3.2956 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 0.8285 1.7138 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2258 1.1222 1.6726 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5940 0.0680 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7268 -1.2514 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.5273 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3517 0.3432 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -4.8933 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -5.6949 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -5.4691 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -2.6305 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.8075 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -2.5928 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.6820 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -2.3493 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 0.5072 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -0.0803 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.5717 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 1.1443 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 3.3530 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 2.6499 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 2.0301 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.9742 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 1.8095 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 1.2165 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.7485 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 3.5139 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 2.6795 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -2.3529 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -1.9284 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -1.1932 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.4419 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 1.5562 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 2.1015 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 1.3757 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 2.3078 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -1.2645 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -2.5787 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -2.2499 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.5871 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 0.6418 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 1.3117 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 1.5657 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.0433 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -0.7967 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -1.9160 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 -1.3334 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 2.1550 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2686 2.2335 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1679 1.3927 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1209 3.1721 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 -0.1836 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.5149 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 2.1449 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 1.0618 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -1.9952 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -1.0273 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -1.6995 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 0.1546 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 1.4139 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 0.1020 -1.9317 H 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 4 5 1 0 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 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 3 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 8 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 7 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 6 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 30 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 1 0 0 0 23 39 1 0 0 0 0 39 40 1 6 0 0 0 39 5 1 0 0 0 0 39 18 1 0 0 0 0 37 22 1 0 0 0 0 37 26 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 1 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 6 0 0 0 8 50 1 6 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 13 58 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 17 62 1 0 0 0 0 19 63 1 0 0 0 0 19 64 1 0 0 0 0 19 65 1 0 0 0 0 20 66 1 0 0 0 0 20 67 1 0 0 0 0 21 68 1 0 0 0 0 21 69 1 0 0 0 0 24 70 1 0 0 0 0 24 71 1 0 0 0 0 25 72 1 0 0 0 0 25 73 1 0 0 0 0 26 74 1 6 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 28 77 1 0 0 0 0 29 78 1 0 0 0 0 29 79 1 0 0 0 0 29 80 1 0 0 0 0 30 81 1 6 0 0 0 33 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 35 85 1 0 0 0 0 35 86 1 0 0 0 0 36 87 1 0 0 0 0 36 88 1 0 0 0 0 38 89 1 0 0 0 0 38 90 1 0 0 0 0 38 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 M END > <DATABASE_ID> NP0003490 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C35H54O5/c1-21(2)11-10-12-25(31(38)39)28-20-24(19-22(3)36)35(9)27-13-14-29-32(5,6)30(40-23(4)37)16-17-33(29,7)26(27)15-18-34(28,35)8/h11,24-25,28-30H,10,12-20H2,1-9H3,(H,38,39)/t24-,25+,28+,29-,30-,33+,34+,35-/m0/s1 > <INCHI_KEY> JJEXAJFYYBASLT-XLQPBREISA-N > <FORMULA> C35H54O5 > <MOLECULAR_WEIGHT> 554.812 > <EXACT_MASS> 554.397124839 > <JCHEM_ACCEPTOR_COUNT> 4 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 65.52586105171585 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(2S,5S,7R,11R,12R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyl-12-(2-oxopropyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid > <ALOGPS_LOGP> 6.78 > <JCHEM_LOGP> 6.82449486733333 > <ALOGPS_LOGS> -5.94 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 19.595988858863866 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.760591158457972 > <JCHEM_PKA_STRONGEST_BASIC> -6.818506805834453 > <JCHEM_POLAR_SURFACE_AREA> 80.67000000000002 > <JCHEM_REFRACTIVITY> 159.75359999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 9 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.43e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(2S,5S,7R,11R,12R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyl-12-(2-oxopropyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0003490 (Versisponic acid E)RDKit 3D 94 97 0 0 0 0 0 0 0 0999 V2000 1.7514 -5.0212 -1.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 -3.7329 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -3.7264 -1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -2.4256 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -1.8374 -0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0418 -1.5982 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 -0.1972 0.6628 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0990 -0.0415 1.6179 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2999 1.2435 2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5867 2.4415 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8092 2.2377 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 2.2783 -0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2290 2.0426 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 2.5516 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 -1.1892 2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1176 -1.1111 3.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -2.3701 2.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 -0.0520 1.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1695 -0.9562 2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 1.3021 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 1.3511 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1322 0.2560 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -0.5804 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 -1.5572 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -1.4614 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1908 -0.0592 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6357 0.1785 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8954 0.7928 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4974 -1.0714 -0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 1.1508 0.3207 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6370 1.0919 0.2444 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3292 2.2384 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8240 2.2537 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6794 3.2956 -0.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 0.8285 1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 1.1222 1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.0680 0.8408 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7268 -1.2514 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9559 -0.5273 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3517 0.3432 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 -4.8933 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -5.6949 -1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 -5.4691 -2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8604 -2.6305 -2.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4047 -1.8075 -2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 -2.5928 0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8013 -1.6820 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 -2.3493 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 0.5072 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0338 -0.0803 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 1.5717 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 1.1443 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 3.3530 2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 2.6499 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 2.0301 1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8079 2.9742 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0761 1.8095 -2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 1.2165 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 1.7485 -2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 3.5139 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 2.6795 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7986 -2.3529 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6897 -1.9284 2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0892 -1.1932 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -0.4419 3.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3473 1.5562 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 2.1015 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8563 1.3757 2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 2.3078 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0361 -1.2645 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 -2.5787 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1926 -2.2499 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2555 -1.5871 -1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 0.6418 -1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8571 1.3117 -2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0964 1.5657 -2.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7656 0.0433 -2.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4642 -0.7967 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 -1.9160 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8051 -1.3334 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 2.1550 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2686 2.2335 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1679 1.3927 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1209 3.1721 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9595 -0.1836 2.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 1.5149 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 2.1449 1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 1.0618 2.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 -1.9952 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5113 -1.0273 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7146 -1.6995 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5536 0.1546 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 1.4139 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 0.1020 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 8 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 2 0 30 35 1 0 35 36 1 0 36 37 1 0 37 38 1 1 23 39 1 0 39 40 1 6 39 5 1 0 39 18 1 0 37 22 1 0 37 26 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 44 1 0 4 45 1 0 5 46 1 1 6 47 1 0 6 48 1 0 7 49 1 6 8 50 1 6 9 51 1 0 9 52 1 0 10 53 1 0 10 54 1 0 11 55 1 0 13 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 14 61 1 0 17 62 1 0 19 63 1 0 19 64 1 0 19 65 1 0 20 66 1 0 20 67 1 0 21 68 1 0 21 69 1 0 24 70 1 0 24 71 1 0 25 72 1 0 25 73 1 0 26 74 1 6 28 75 1 0 28 76 1 0 28 77 1 0 29 78 1 0 29 79 1 0 29 80 1 0 30 81 1 6 33 82 1 0 33 83 1 0 33 84 1 0 35 85 1 0 35 86 1 0 36 87 1 0 36 88 1 0 38 89 1 0 38 90 1 0 38 91 1 0 40 92 1 0 40 93 1 0 40 94 1 0 M END PDB for NP0003490 (Versisponic acid E)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 1.751 -5.021 -1.721 0.00 0.00 C+0 HETATM 2 C UNK 0 2.499 -3.733 -1.750 0.00 0.00 C+0 HETATM 3 O UNK 0 3.709 -3.726 -1.722 0.00 0.00 O+0 HETATM 4 C UNK 0 1.773 -2.426 -1.813 0.00 0.00 C+0 HETATM 5 C UNK 0 1.632 -1.837 -0.470 0.00 0.00 C+0 HETATM 6 C UNK 0 3.042 -1.598 0.086 0.00 0.00 C+0 HETATM 7 C UNK 0 3.014 -0.197 0.663 0.00 0.00 C+0 HETATM 8 C UNK 0 4.099 -0.042 1.618 0.00 0.00 C+0 HETATM 9 C UNK 0 4.300 1.244 2.324 0.00 0.00 C+0 HETATM 10 C UNK 0 4.587 2.442 1.406 0.00 0.00 C+0 HETATM 11 C UNK 0 5.809 2.238 0.632 0.00 0.00 C+0 HETATM 12 C UNK 0 5.876 2.278 -0.663 0.00 0.00 C+0 HETATM 13 C UNK 0 7.229 2.043 -1.311 0.00 0.00 C+0 HETATM 14 C UNK 0 4.722 2.552 -1.533 0.00 0.00 C+0 HETATM 15 C UNK 0 4.411 -1.189 2.515 0.00 0.00 C+0 HETATM 16 O UNK 0 4.118 -1.111 3.737 0.00 0.00 O+0 HETATM 17 O UNK 0 5.011 -2.370 2.121 0.00 0.00 O+0 HETATM 18 C UNK 0 1.598 -0.052 1.005 0.00 0.00 C+0 HETATM 19 C UNK 0 1.169 -0.956 2.120 0.00 0.00 C+0 HETATM 20 C UNK 0 1.051 1.302 1.273 0.00 0.00 C+0 HETATM 21 C UNK 0 -0.458 1.351 1.286 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.132 0.256 0.604 0.00 0.00 C+0 HETATM 23 C UNK 0 -0.528 -0.580 -0.222 0.00 0.00 C+0 HETATM 24 C UNK 0 -1.274 -1.557 -1.067 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.759 -1.461 -0.983 0.00 0.00 C+0 HETATM 26 C UNK 0 -3.191 -0.059 -0.540 0.00 0.00 C+0 HETATM 27 C UNK 0 -4.636 0.179 -0.665 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.895 0.793 -2.050 0.00 0.00 C+0 HETATM 29 C UNK 0 -5.497 -1.071 -0.614 0.00 0.00 C+0 HETATM 30 C UNK 0 -5.227 1.151 0.321 0.00 0.00 C+0 HETATM 31 O UNK 0 -6.637 1.092 0.244 0.00 0.00 O+0 HETATM 32 C UNK 0 -7.329 2.238 -0.117 0.00 0.00 C+0 HETATM 33 C UNK 0 -8.824 2.254 -0.220 0.00 0.00 C+0 HETATM 34 O UNK 0 -6.679 3.296 -0.365 0.00 0.00 O+0 HETATM 35 C UNK 0 -4.730 0.829 1.714 0.00 0.00 C+0 HETATM 36 C UNK 0 -3.226 1.122 1.673 0.00 0.00 C+0 HETATM 37 C UNK 0 -2.594 0.068 0.841 0.00 0.00 C+0 HETATM 38 C UNK 0 -2.727 -1.251 1.611 0.00 0.00 C+0 HETATM 39 C UNK 0 0.956 -0.527 -0.316 0.00 0.00 C+0 HETATM 40 C UNK 0 1.352 0.343 -1.481 0.00 0.00 C+0 HETATM 41 H UNK 0 0.689 -4.893 -1.521 0.00 0.00 H+0 HETATM 42 H UNK 0 2.273 -5.695 -1.026 0.00 0.00 H+0 HETATM 43 H UNK 0 1.839 -5.469 -2.739 0.00 0.00 H+0 HETATM 44 H UNK 0 0.860 -2.631 -2.387 0.00 0.00 H+0 HETATM 45 H UNK 0 2.405 -1.808 -2.523 0.00 0.00 H+0 HETATM 46 H UNK 0 1.081 -2.593 0.158 0.00 0.00 H+0 HETATM 47 H UNK 0 3.801 -1.682 -0.721 0.00 0.00 H+0 HETATM 48 H UNK 0 3.163 -2.349 0.872 0.00 0.00 H+0 HETATM 49 H UNK 0 3.220 0.507 -0.200 0.00 0.00 H+0 HETATM 50 H UNK 0 5.034 -0.080 0.930 0.00 0.00 H+0 HETATM 51 H UNK 0 3.583 1.572 3.050 0.00 0.00 H+0 HETATM 52 H UNK 0 5.276 1.144 2.904 0.00 0.00 H+0 HETATM 53 H UNK 0 4.779 3.353 2.052 0.00 0.00 H+0 HETATM 54 H UNK 0 3.671 2.650 0.880 0.00 0.00 H+0 HETATM 55 H UNK 0 6.769 2.030 1.181 0.00 0.00 H+0 HETATM 56 H UNK 0 7.808 2.974 -1.129 0.00 0.00 H+0 HETATM 57 H UNK 0 7.076 1.810 -2.365 0.00 0.00 H+0 HETATM 58 H UNK 0 7.680 1.216 -0.728 0.00 0.00 H+0 HETATM 59 H UNK 0 4.575 1.749 -2.297 0.00 0.00 H+0 HETATM 60 H UNK 0 4.963 3.514 -2.067 0.00 0.00 H+0 HETATM 61 H UNK 0 3.772 2.680 -1.034 0.00 0.00 H+0 HETATM 62 H UNK 0 5.799 -2.353 1.455 0.00 0.00 H+0 HETATM 63 H UNK 0 1.690 -1.928 2.163 0.00 0.00 H+0 HETATM 64 H UNK 0 0.089 -1.193 2.145 0.00 0.00 H+0 HETATM 65 H UNK 0 1.343 -0.442 3.116 0.00 0.00 H+0 HETATM 66 H UNK 0 1.347 1.556 2.337 0.00 0.00 H+0 HETATM 67 H UNK 0 1.375 2.102 0.579 0.00 0.00 H+0 HETATM 68 H UNK 0 -0.856 1.376 2.345 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.845 2.308 0.853 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.036 -1.264 -2.133 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.950 -2.579 -0.843 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.193 -2.250 -0.356 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.256 -1.587 -1.991 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.634 0.642 -1.223 0.00 0.00 H+0 HETATM 75 H UNK 0 -5.857 1.312 -2.080 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.096 1.566 -2.175 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.766 0.043 -2.850 0.00 0.00 H+0 HETATM 78 H UNK 0 -6.464 -0.797 -1.130 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.089 -1.916 -1.165 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.805 -1.333 0.419 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.827 2.155 0.070 0.00 0.00 H+0 HETATM 82 H UNK 0 -9.269 2.233 0.796 0.00 0.00 H+0 HETATM 83 H UNK 0 -9.168 1.393 -0.840 0.00 0.00 H+0 HETATM 84 H UNK 0 -9.121 3.172 -0.761 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.960 -0.184 2.044 0.00 0.00 H+0 HETATM 86 H UNK 0 -5.181 1.515 2.460 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.147 2.145 1.248 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.799 1.062 2.696 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.982 -1.995 1.263 0.00 0.00 H+0 HETATM 90 H UNK 0 -2.511 -1.027 2.681 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.715 -1.700 1.533 0.00 0.00 H+0 HETATM 92 H UNK 0 0.554 0.155 -2.266 0.00 0.00 H+0 HETATM 93 H UNK 0 1.322 1.414 -1.307 0.00 0.00 H+0 HETATM 94 H UNK 0 2.328 0.102 -1.932 0.00 0.00 H+0 CONECT 1 2 41 42 43 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 44 45 CONECT 5 4 6 39 46 CONECT 6 5 7 47 48 CONECT 7 6 8 18 49 CONECT 8 7 9 15 50 CONECT 9 8 10 51 52 CONECT 10 9 11 53 54 CONECT 11 10 12 55 CONECT 12 11 13 14 CONECT 13 12 56 57 58 CONECT 14 12 59 60 61 CONECT 15 8 16 17 CONECT 16 15 CONECT 17 15 62 CONECT 18 7 19 20 39 CONECT 19 18 63 64 65 CONECT 20 18 21 66 67 CONECT 21 20 22 68 69 CONECT 22 21 23 37 CONECT 23 22 24 39 CONECT 24 23 25 70 71 CONECT 25 24 26 72 73 CONECT 26 25 27 37 74 CONECT 27 26 28 29 30 CONECT 28 27 75 76 77 CONECT 29 27 78 79 80 CONECT 30 27 31 35 81 CONECT 31 30 32 CONECT 32 31 33 34 CONECT 33 32 82 83 84 CONECT 34 32 CONECT 35 30 36 85 86 CONECT 36 35 37 87 88 CONECT 37 36 38 22 26 CONECT 38 37 89 90 91 CONECT 39 23 40 5 18 CONECT 40 39 92 93 94 CONECT 41 1 CONECT 42 1 CONECT 43 1 CONECT 44 4 CONECT 45 4 CONECT 46 5 CONECT 47 6 CONECT 48 6 CONECT 49 7 CONECT 50 8 CONECT 51 9 CONECT 52 9 CONECT 53 10 CONECT 54 10 CONECT 55 11 CONECT 56 13 CONECT 57 13 CONECT 58 13 CONECT 59 14 CONECT 60 14 CONECT 61 14 CONECT 62 17 CONECT 63 19 CONECT 64 19 CONECT 65 19 CONECT 66 20 CONECT 67 20 CONECT 68 21 CONECT 69 21 CONECT 70 24 CONECT 71 24 CONECT 72 25 CONECT 73 25 CONECT 74 26 CONECT 75 28 CONECT 76 28 CONECT 77 28 CONECT 78 29 CONECT 79 29 CONECT 80 29 CONECT 81 30 CONECT 82 33 CONECT 83 33 CONECT 84 33 CONECT 85 35 CONECT 86 35 CONECT 87 36 CONECT 88 36 CONECT 89 38 CONECT 90 38 CONECT 91 38 CONECT 92 40 CONECT 93 40 CONECT 94 40 MASTER 0 0 0 0 0 0 0 0 94 0 194 0 END SMILES for NP0003490 (Versisponic acid E)[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(C([H])([H])C(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H] INCHI for NP0003490 (Versisponic acid E)InChI=1S/C35H54O5/c1-21(2)11-10-12-25(31(38)39)28-20-24(19-22(3)36)35(9)27-13-14-29-32(5,6)30(40-23(4)37)16-17-33(29,7)26(27)15-18-34(28,35)8/h11,24-25,28-30H,10,12-20H2,1-9H3,(H,38,39)/t24-,25+,28+,29-,30-,33+,34+,35-/m0/s1 3D Structure for NP0003490 (Versisponic acid E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C35H54O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 554.8120 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 554.39712 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(2S,5S,7R,11R,12R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyl-12-(2-oxopropyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(2S,5S,7R,11R,12R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyl-12-(2-oxopropyl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CC(=O)C[C@H]1C[C@H]([C@@H](CCC=C(C)C)C(O)=O)[C@@]2(C)CCC3=C(CCC4C(C)(C)[C@H](CC[C@]34C)OC(C)=O)[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C35H54O5/c1-21(2)11-10-12-25(31(38)39)28-20-24(19-22(3)36)35(9)27-13-14-29-32(5,6)30(40-23(4)37)16-17-33(29,7)26(27)15-18-34(28,35)8/h11,24-25,28-30H,10,12-20H2,1-9H3,(H,38,39)/t24-,25+,28+,29?,30-,33+,34+,35-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | JJEXAJFYYBASLT-XLQPBREISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NPAtlas ID | NPA017247 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78438338 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587892 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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