Showing NP-Card for Gibbosicolid E (NP0020118)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-06 05:36:29 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:32:48 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0020118 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gibbosicolid E | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gibbosicolid E is found in Ganoderma gibbosum. It was first documented in 2019 (PMID: 31310122). Based on a literature review very few articles have been published on 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1E)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0¹,¹³.0²,⁶]Tetradec-8-en-10-yl]propanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0020118 (Gibbosicolid E)Mrv1652307042107503D 77 81 0 0 0 0 999 V2000 -2.8374 2.9140 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 2.3065 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 3.1795 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 0.8436 0.7119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4963 0.3281 2.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2120 -0.4011 2.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2693 -1.7441 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -0.6304 0.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0665 -0.1985 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.0205 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -0.2287 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -0.3517 -2.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -0.2688 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8067 1.0398 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -1.0960 0.0403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3104 -0.5637 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -1.5041 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.6427 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 1.1286 -1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9238 1.1608 0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2501 0.9721 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1169 2.2110 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 0.7007 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 0.6524 -3.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 0.5108 -2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -1.5047 1.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6086 -1.3742 2.0046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2376 -2.5266 2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -1.1802 0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2583 -2.5438 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 0.0699 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7671 0.8259 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -1.2330 -0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8017 -1.0717 -0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3799 -2.4622 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 -3.4451 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 -2.6721 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 3.9850 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 2.3579 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 3.4716 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 2.8061 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 4.1705 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 0.7657 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.3979 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 1.1422 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.3987 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 0.2788 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 1.2128 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 1.9219 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.1176 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -2.0253 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.2688 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -2.5049 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 -1.6669 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 1.2816 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 2.2113 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.4734 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 2.1833 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 0.1098 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 2.7804 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1798 1.8982 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 2.8981 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -2.5525 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.8372 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -0.5206 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -3.2698 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -2.4882 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -2.9701 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -3.2460 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 1.2363 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 0.0454 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 1.5996 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -1.8224 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -1.8718 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 -0.7088 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 -0.4590 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -3.4038 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 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 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 9 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 31 4 1 0 0 0 0 8 6 1 0 0 0 0 29 13 1 0 0 0 0 29 8 1 0 0 0 0 25 19 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 1 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 1 0 0 0 10 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 6 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 6 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 1 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 37 77 1 0 0 0 0 M END 3D MOL for NP0020118 (Gibbosicolid E)RDKit 3D 77 81 0 0 0 0 0 0 0 0999 V2000 -2.8374 2.9140 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 2.3065 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 3.1795 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 0.8436 0.7119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4963 0.3281 2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -0.4011 2.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2693 -1.7441 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -0.6304 0.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0665 -0.1985 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.0205 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -0.2287 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -0.3517 -2.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -0.2688 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8067 1.0398 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -1.0960 0.0403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3104 -0.5637 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -1.5041 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.6427 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 1.1286 -1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9238 1.1608 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 0.9721 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1169 2.2110 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 0.7007 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 0.6524 -3.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 0.5108 -2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -1.5047 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -1.3742 2.0046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2376 -2.5266 2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -1.1802 0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2583 -2.5438 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 0.0699 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7671 0.8259 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -1.2330 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 -1.0717 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3799 -2.4622 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 -3.4451 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 -2.6721 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 3.9850 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 2.3579 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 3.4716 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 2.8061 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 4.1705 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 0.7657 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.3979 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 1.1422 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.3987 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 0.2788 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 1.2128 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 1.9219 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.1176 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -2.0253 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.2688 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -2.5049 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 -1.6669 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 1.2816 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 2.2113 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.4734 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 2.1833 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 0.1098 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 2.7804 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1798 1.8982 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 2.8981 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -2.5525 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.8372 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -0.5206 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -3.2698 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -2.4882 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -2.9701 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -3.2460 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 1.2363 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 0.0454 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 1.5996 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -1.8224 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -1.8718 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 -0.7088 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 -0.4590 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -3.4038 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 6 9 31 1 0 31 32 1 6 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 31 4 1 0 8 6 1 0 29 13 1 0 29 8 1 0 25 19 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 3 42 1 0 4 43 1 1 5 44 1 0 5 45 1 0 6 46 1 1 10 47 1 0 14 48 1 0 14 49 1 0 14 50 1 0 15 51 1 6 17 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 19 56 1 6 20 57 1 0 20 58 1 0 21 59 1 1 22 60 1 0 22 61 1 0 22 62 1 0 26 63 1 0 26 64 1 0 27 65 1 1 28 66 1 0 30 67 1 0 30 68 1 0 30 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 33 74 1 0 34 75 1 0 34 76 1 0 37 77 1 0 M END 3D SDF for NP0020118 (Gibbosicolid E)Mrv1652307042107503D 77 81 0 0 0 0 999 V2000 -2.8374 2.9140 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 2.3065 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 3.1795 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 0.8436 0.7119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4963 0.3281 2.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2120 -0.4011 2.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2693 -1.7441 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -0.6304 0.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0665 -0.1985 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.0205 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -0.2287 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -0.3517 -2.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -0.2688 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8067 1.0398 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -1.0960 0.0403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3104 -0.5637 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -1.5041 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.6427 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 1.1286 -1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9238 1.1608 0.0529 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2501 0.9721 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1169 2.2110 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 0.7007 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 0.6524 -3.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 0.5108 -2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -1.5047 1.5221 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6086 -1.3742 2.0046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2376 -2.5266 2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -1.1802 0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2583 -2.5438 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 0.0699 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7671 0.8259 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -1.2330 -0.5480 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8017 -1.0717 -0.6604 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3799 -2.4622 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 -3.4451 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 -2.6721 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 3.9850 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 2.3579 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 3.4716 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 2.8061 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 4.1705 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 0.7657 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.3979 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 1.1422 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.3987 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 0.2788 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 1.2128 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 1.9219 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.1176 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -2.0253 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.2688 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -2.5049 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 -1.6669 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 1.2816 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 2.2113 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.4734 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 2.1833 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 0.1098 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 2.7804 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1798 1.8982 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 2.8981 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -2.5525 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.8372 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -0.5206 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -3.2698 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -2.4882 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -2.9701 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -3.2460 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 1.2363 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 0.0454 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 1.5996 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -1.8224 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -1.8718 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 -0.7088 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 -0.4590 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -3.4038 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 0 0 0 2 3 1 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 8 7 1 6 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 1 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 15 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 6 0 0 0 9 31 1 0 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 31 4 1 0 0 0 0 8 6 1 0 0 0 0 29 13 1 0 0 0 0 29 8 1 0 0 0 0 25 19 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 1 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 1 0 0 0 10 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 6 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 6 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 1 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 1 0 0 0 28 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 37 77 1 0 0 0 0 M END > <DATABASE_ID> NP0020118 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C2=C([H])C(=O)[C@]3(C([H])([H])[H])[C@@]([H])(C(=C(/[H])[C@]4([H])OC(=O)[C@@]([H])(C([H])([H])[H])C4([H])[H])\C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])[C@]22O[C@]2([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C30H40O7/c1-15(2)19-13-24-30(37-24)21(27(19,5)9-8-25(33)34)14-22(31)28(6)20(12-23(32)29(28,30)7)16(3)10-18-11-17(4)26(35)36-18/h10,14,17-20,23-24,32H,1,8-9,11-13H2,2-7H3,(H,33,34)/b16-10+/t17-,18-,19-,20+,23-,24+,27-,28-,29+,30-/m0/s1 > <INCHI_KEY> CSKGXFUFBCYWJL-SGGANXMVSA-N > <FORMULA> C30H40O7 > <MOLECULAR_WEIGHT> 512.643 > <EXACT_MASS> 512.277403628 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 77 > <JCHEM_AVERAGE_POLARIZABILITY> 55.9925080579049 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1E)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-10-yl]propanoic acid > <ALOGPS_LOGP> 3.91 > <JCHEM_LOGP> 3.8359451373333324 > <ALOGPS_LOGS> -5.10 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 14.552656395974768 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.484033863221482 > <JCHEM_PKA_STRONGEST_BASIC> -2.994468094344601 > <JCHEM_POLAR_SURFACE_AREA> 113.43 > <JCHEM_REFRACTIVITY> 137.7923 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.07e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1E)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-10-yl]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0020118 (Gibbosicolid E)RDKit 3D 77 81 0 0 0 0 0 0 0 0999 V2000 -2.8374 2.9140 1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7483 2.3065 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5792 3.1795 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9387 0.8436 0.7119 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4963 0.3281 2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -0.4011 2.0477 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2693 -1.7441 1.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -0.6304 0.8982 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0665 -0.1985 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -0.0205 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1832 -0.2287 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -0.3517 -2.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -0.2688 -0.0425 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8067 1.0398 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 -1.0960 0.0403 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3104 -0.5637 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4752 -1.5041 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 0.6427 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9341 1.1286 -1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9238 1.1608 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2501 0.9721 -0.6591 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1169 2.2110 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9195 0.7007 -2.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7376 0.6524 -3.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 0.5108 -2.1831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -1.5047 1.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -1.3742 2.0046 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2376 -2.5266 2.6794 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1426 -1.1802 0.7142 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2583 -2.5438 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 0.0699 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7671 0.8259 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3086 -1.2330 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 -1.0717 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3799 -2.4622 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 -3.4451 -0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 -2.6721 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 3.9850 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1947 2.3579 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 3.4716 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6374 2.8061 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 4.1705 0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 0.7657 0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.3979 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4861 1.1422 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 -0.3987 3.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 0.2788 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 1.2128 1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 1.9219 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0323 1.1176 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -2.0253 -0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -1.2688 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -2.5049 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 -1.6669 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 1.2816 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8302 2.2113 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7549 0.4734 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 2.1833 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 0.1098 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9922 2.7804 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1798 1.8982 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 2.8981 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -2.5525 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 -0.8372 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 -0.5206 2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -3.2698 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1344 -2.4882 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 -2.9701 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -3.2460 0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7668 1.2363 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6885 0.0454 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0213 1.5996 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9704 -1.8224 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -1.8718 0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 -0.7088 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 -0.4590 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0455 -3.4038 -1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 15 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 6 9 31 1 0 31 32 1 6 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 31 4 1 0 8 6 1 0 29 13 1 0 29 8 1 0 25 19 1 0 1 38 1 0 1 39 1 0 3 40 1 0 3 41 1 0 3 42 1 0 4 43 1 1 5 44 1 0 5 45 1 0 6 46 1 1 10 47 1 0 14 48 1 0 14 49 1 0 14 50 1 0 15 51 1 6 17 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 19 56 1 6 20 57 1 0 20 58 1 0 21 59 1 1 22 60 1 0 22 61 1 0 22 62 1 0 26 63 1 0 26 64 1 0 27 65 1 1 28 66 1 0 30 67 1 0 30 68 1 0 30 69 1 0 32 70 1 0 32 71 1 0 32 72 1 0 33 73 1 0 33 74 1 0 34 75 1 0 34 76 1 0 37 77 1 0 M END PDB for NP0020118 (Gibbosicolid E)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -2.837 2.914 1.278 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.748 2.307 0.541 0.00 0.00 C+0 HETATM 3 C UNK 0 -4.579 3.180 -0.336 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.939 0.844 0.712 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.496 0.328 2.033 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.212 -0.401 2.048 0.00 0.00 C+0 HETATM 7 O UNK 0 -2.269 -1.744 1.563 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.518 -0.630 0.898 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.067 -0.199 -0.390 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.282 -0.021 -1.437 0.00 0.00 C+0 HETATM 11 C UNK 0 0.183 -0.229 -1.405 0.00 0.00 C+0 HETATM 12 O UNK 0 0.775 -0.352 -2.478 0.00 0.00 O+0 HETATM 13 C UNK 0 0.804 -0.269 -0.043 0.00 0.00 C+0 HETATM 14 C UNK 0 0.807 1.040 0.661 0.00 0.00 C+0 HETATM 15 C UNK 0 2.016 -1.096 0.040 0.00 0.00 C+0 HETATM 16 C UNK 0 3.310 -0.564 -0.290 0.00 0.00 C+0 HETATM 17 C UNK 0 4.475 -1.504 -0.086 0.00 0.00 C+0 HETATM 18 C UNK 0 3.599 0.643 -0.747 0.00 0.00 C+0 HETATM 19 C UNK 0 4.934 1.129 -1.065 0.00 0.00 C+0 HETATM 20 C UNK 0 5.924 1.161 0.053 0.00 0.00 C+0 HETATM 21 C UNK 0 7.250 0.972 -0.659 0.00 0.00 C+0 HETATM 22 C UNK 0 8.117 2.211 -0.617 0.00 0.00 C+0 HETATM 23 C UNK 0 6.920 0.701 -2.075 0.00 0.00 C+0 HETATM 24 O UNK 0 7.738 0.652 -3.009 0.00 0.00 O+0 HETATM 25 O UNK 0 5.553 0.511 -2.183 0.00 0.00 O+0 HETATM 26 C UNK 0 2.035 -1.505 1.522 0.00 0.00 C+0 HETATM 27 C UNK 0 0.609 -1.374 2.005 0.00 0.00 C+0 HETATM 28 O UNK 0 0.238 -2.527 2.679 0.00 0.00 O+0 HETATM 29 C UNK 0 -0.143 -1.180 0.714 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.258 -2.544 0.057 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.544 0.070 -0.467 0.00 0.00 C+0 HETATM 32 C UNK 0 -3.767 0.826 -1.768 0.00 0.00 C+0 HETATM 33 C UNK 0 -4.309 -1.233 -0.548 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.802 -1.072 -0.660 0.00 0.00 C+0 HETATM 35 C UNK 0 -6.380 -2.462 -0.768 0.00 0.00 C+0 HETATM 36 O UNK 0 -5.609 -3.445 -0.749 0.00 0.00 O+0 HETATM 37 O UNK 0 -7.738 -2.672 -0.886 0.00 0.00 O+0 HETATM 38 H UNK 0 -2.708 3.985 1.244 0.00 0.00 H+0 HETATM 39 H UNK 0 -2.195 2.358 1.924 0.00 0.00 H+0 HETATM 40 H UNK 0 -4.134 3.472 -1.278 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.637 2.806 -0.419 0.00 0.00 H+0 HETATM 42 H UNK 0 -4.737 4.170 0.227 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.094 0.766 0.751 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.267 -0.398 2.451 0.00 0.00 H+0 HETATM 45 H UNK 0 -3.486 1.142 2.770 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.715 -0.399 3.059 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.724 0.279 -2.369 0.00 0.00 H+0 HETATM 48 H UNK 0 1.715 1.213 1.286 0.00 0.00 H+0 HETATM 49 H UNK 0 0.581 1.922 -0.009 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.032 1.118 1.420 0.00 0.00 H+0 HETATM 51 H UNK 0 1.839 -2.025 -0.552 0.00 0.00 H+0 HETATM 52 H UNK 0 5.330 -1.269 -0.702 0.00 0.00 H+0 HETATM 53 H UNK 0 4.105 -2.505 -0.461 0.00 0.00 H+0 HETATM 54 H UNK 0 4.680 -1.667 0.988 0.00 0.00 H+0 HETATM 55 H UNK 0 2.703 1.282 -0.881 0.00 0.00 H+0 HETATM 56 H UNK 0 4.830 2.211 -1.391 0.00 0.00 H+0 HETATM 57 H UNK 0 5.755 0.473 0.876 0.00 0.00 H+0 HETATM 58 H UNK 0 5.992 2.183 0.532 0.00 0.00 H+0 HETATM 59 H UNK 0 7.757 0.110 -0.173 0.00 0.00 H+0 HETATM 60 H UNK 0 7.992 2.780 0.328 0.00 0.00 H+0 HETATM 61 H UNK 0 9.180 1.898 -0.759 0.00 0.00 H+0 HETATM 62 H UNK 0 7.862 2.898 -1.446 0.00 0.00 H+0 HETATM 63 H UNK 0 2.392 -2.553 1.586 0.00 0.00 H+0 HETATM 64 H UNK 0 2.697 -0.837 2.089 0.00 0.00 H+0 HETATM 65 H UNK 0 0.498 -0.521 2.697 0.00 0.00 H+0 HETATM 66 H UNK 0 0.894 -3.270 2.494 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.134 -2.488 -1.040 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.251 -2.970 0.343 0.00 0.00 H+0 HETATM 69 H UNK 0 0.535 -3.246 0.433 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.767 1.236 -1.882 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.688 0.045 -2.589 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.021 1.600 -1.890 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.970 -1.822 -1.447 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.164 -1.872 0.366 0.00 0.00 H+0 HETATM 75 H UNK 0 -6.241 -0.709 0.316 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.116 -0.459 -1.504 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.046 -3.404 -1.527 0.00 0.00 H+0 CONECT 1 2 38 39 CONECT 2 1 3 4 CONECT 3 2 40 41 42 CONECT 4 2 5 31 43 CONECT 5 4 6 44 45 CONECT 6 5 7 8 46 CONECT 7 6 8 CONECT 8 7 9 6 29 CONECT 9 8 10 31 CONECT 10 9 11 47 CONECT 11 10 12 13 CONECT 12 11 CONECT 13 11 14 15 29 CONECT 14 13 48 49 50 CONECT 15 13 16 26 51 CONECT 16 15 17 18 CONECT 17 16 52 53 54 CONECT 18 16 19 55 CONECT 19 18 20 25 56 CONECT 20 19 21 57 58 CONECT 21 20 22 23 59 CONECT 22 21 60 61 62 CONECT 23 21 24 25 CONECT 24 23 CONECT 25 23 19 CONECT 26 15 27 63 64 CONECT 27 26 28 29 65 CONECT 28 27 66 CONECT 29 27 30 13 8 CONECT 30 29 67 68 69 CONECT 31 9 32 33 4 CONECT 32 31 70 71 72 CONECT 33 31 34 73 74 CONECT 34 33 35 75 76 CONECT 35 34 36 37 CONECT 36 35 CONECT 37 35 77 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 5 CONECT 45 5 CONECT 46 6 CONECT 47 10 CONECT 48 14 CONECT 49 14 CONECT 50 14 CONECT 51 15 CONECT 52 17 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 19 CONECT 57 20 CONECT 58 20 CONECT 59 21 CONECT 60 22 CONECT 61 22 CONECT 62 22 CONECT 63 26 CONECT 64 26 CONECT 65 27 CONECT 66 28 CONECT 67 30 CONECT 68 30 CONECT 69 30 CONECT 70 32 CONECT 71 32 CONECT 72 32 CONECT 73 33 CONECT 74 33 CONECT 75 34 CONECT 76 34 CONECT 77 37 MASTER 0 0 0 0 0 0 0 0 77 0 162 0 END SMILES for NP0020118 (Gibbosicolid E)[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C2=C([H])C(=O)[C@]3(C([H])([H])[H])[C@@]([H])(C(=C(/[H])[C@]4([H])OC(=O)[C@@]([H])(C([H])([H])[H])C4([H])[H])\C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@@]3(C([H])([H])[H])[C@]22O[C@]2([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0020118 (Gibbosicolid E)InChI=1S/C30H40O7/c1-15(2)19-13-24-30(37-24)21(27(19,5)9-8-25(33)34)14-22(31)28(6)20(12-23(32)29(28,30)7)16(3)10-18-11-17(4)26(35)36-18/h10,14,17-20,23-24,32H,1,8-9,11-13H2,2-7H3,(H,33,34)/b16-10+/t17-,18-,19-,20+,23-,24+,27-,28-,29+,30-/m0/s1 3D Structure for NP0020118 (Gibbosicolid E) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C30H40O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 512.6430 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 512.27740 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1E)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-10-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | 3-[(1R,2S,3S,5R,6R,10S,11S,13R)-3-hydroxy-2,6,10-trimethyl-5-[(1E)-1-[(2R,4S)-4-methyl-5-oxooxolan-2-yl]prop-1-en-2-yl]-7-oxo-11-(prop-1-en-2-yl)-14-oxatetracyclo[7.5.0.0^{1,13}.0^{2,6}]tetradec-8-en-10-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | C[C@H]1C[C@@H](OC1=O)\C=C(/C)[C@H]1C[C@H](O)[C@@]2(C)[C@@]34O[C@@H]3C[C@@H](C(C)=C)[C@](C)(CCC(O)=O)C4=CC(=O)[C@]12C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H40O7/c1-15(2)19-13-24-30(37-24)21(27(19,5)9-8-25(33)34)14-22(31)28(6)20(12-23(32)29(28,30)7)16(3)10-18-11-17(4)26(35)36-18/h10,14,17-20,23-24,32H,1,8-9,11-13H2,2-7H3,(H,33,34)/b16-10+/t17-,18-,19-,20+,23-,24+,27-,28-,29+,30-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CSKGXFUFBCYWJL-SGGANXMVSA-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 | NPA025434 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 145721197 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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