Showing NP-Card for Reveromycin D 4' methyl ester (NP0009633)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:14:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:03:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009633 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Reveromycin D 4' methyl ester | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Reveromycin D 4' methyl ester is found in Streptomyces sp. It was first documented in 2011 (PMID: 21152660). Based on a literature review very few articles have been published on (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-4-methoxy-4-oxobut-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]Undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009633 (Reveromycin D 4' methyl ester)Mrv1652307012120333D 103104 0 0 0 0 999 V2000 -4.9240 1.4066 5.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 2.2561 4.9939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1711 2.3299 3.5056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8762 0.9479 3.0928 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3068 0.5750 1.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0190 0.8696 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2967 0.3478 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -0.9392 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -1.8154 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 -1.4296 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 -2.6827 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -3.1744 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9575 -4.3928 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 -2.3624 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1462 -2.8727 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 2.3795 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6482 2.9394 0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6211 2.1118 -0.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5067 2.4489 -1.8214 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8619 3.0346 -2.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8625 1.9520 -1.7191 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6486 0.7300 -2.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 1.5995 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8440 1.7497 0.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9768 0.9119 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 1.3845 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 2.8295 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 0.4591 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 0.7727 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4924 -0.2083 -1.2631 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5907 -0.3018 -2.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 -1.5583 -0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4033 -2.5309 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -1.6029 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 -0.5426 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 -0.6429 2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 0.3510 3.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -1.8315 3.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 2.3897 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 0.7460 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 0.4469 -0.6491 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3520 -0.8903 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 -1.0957 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -2.3955 -2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -3.6569 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -2.4637 -3.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -3.6709 -4.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 -4.8034 -4.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 -3.6015 -5.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 1.4351 4.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.7826 5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.3481 5.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 1.8592 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 3.2847 5.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 2.8799 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 2.9932 3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 0.5064 3.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 0.3739 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -0.4965 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 1.1448 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7881 -0.7041 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -3.3630 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1752 -3.7466 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8647 -2.0895 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4068 -3.2520 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 2.9063 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 2.5247 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.1478 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 3.9341 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 3.1275 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 1.5259 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 3.9433 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 3.1241 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 2.3400 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -0.0351 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.2790 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.9833 -3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.5368 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 1.4377 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 2.8266 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -0.1635 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 3.2267 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 3.3584 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 3.1498 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.6106 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 1.8273 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4834 0.1757 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9420 0.2845 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -1.9827 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3237 -3.4077 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4224 -2.1055 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2692 -2.8131 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 -2.5380 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6978 0.4191 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3560 -2.7169 3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 1.1626 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -1.7735 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -0.1998 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -3.5523 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -4.1224 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -4.4144 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -1.5176 -3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 -3.7476 -4.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 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 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 23 39 1 0 0 0 0 18 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 41 6 1 0 0 0 0 39 18 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 2 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 0 0 0 0 5 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 1 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 23 78 1 6 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 1 0 0 0 31 88 1 0 0 0 0 32 89 1 6 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 34 93 1 0 0 0 0 35 94 1 0 0 0 0 38 95 1 0 0 0 0 41 96 1 6 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 46102 1 0 0 0 0 49103 1 0 0 0 0 M END 3D MOL for NP0009633 (Reveromycin D 4' methyl ester)RDKit 3D 103104 0 0 0 0 0 0 0 0999 V2000 -4.9240 1.4066 5.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 2.2561 4.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 2.3299 3.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 0.9479 3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 0.5750 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 0.8696 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2967 0.3478 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -0.9392 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -1.8154 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 -1.4296 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 -2.6827 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -3.1744 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9575 -4.3928 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 -2.3624 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1462 -2.8727 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 2.3795 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 2.9394 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 2.1118 -0.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5067 2.4489 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 3.0346 -2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.9520 -1.7191 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6486 0.7300 -2.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 1.5995 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8440 1.7497 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 0.9119 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 1.3845 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 2.8295 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 0.4591 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 0.7727 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4924 -0.2083 -1.2631 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5907 -0.3018 -2.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 -1.5583 -0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4033 -2.5309 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -1.6029 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 -0.5426 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 -0.6429 2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 0.3510 3.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -1.8315 3.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 2.3897 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 0.7460 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 0.4469 -0.6491 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3520 -0.8903 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 -1.0957 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -2.3955 -2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -3.6569 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -2.4637 -3.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -3.6709 -4.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 -4.8034 -4.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 -3.6015 -5.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 1.4351 4.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.7826 5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.3481 5.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 1.8592 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 3.2847 5.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 2.8799 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 2.9932 3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 0.5064 3.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 0.3739 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -0.4965 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 1.1448 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7881 -0.7041 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -3.3630 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1752 -3.7466 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8647 -2.0895 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4068 -3.2520 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 2.9063 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 2.5247 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.1478 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 3.9341 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 3.1275 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 1.5259 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 3.9433 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 3.1241 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 2.3400 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -0.0351 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.2790 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.9833 -3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.5368 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 1.4377 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 2.8266 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -0.1635 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 3.2267 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 3.3584 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 3.1498 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.6106 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 1.8273 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4834 0.1757 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9420 0.2845 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -1.9827 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3237 -3.4077 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4224 -2.1055 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2692 -2.8131 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 -2.5380 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6978 0.4191 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3560 -2.7169 3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 1.1626 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -1.7735 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -0.1998 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -3.5523 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -4.1224 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -4.4144 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -1.5176 -3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 -3.7476 -4.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 6 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 23 39 1 0 18 40 1 6 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 2 0 47 49 1 0 41 6 1 0 39 18 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 10 61 1 0 11 62 1 0 15 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 17 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 1 22 75 1 0 22 76 1 0 22 77 1 0 23 78 1 6 24 79 1 0 24 80 1 0 25 81 1 0 27 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 29 86 1 0 30 87 1 1 31 88 1 0 32 89 1 6 33 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 35 94 1 0 38 95 1 0 41 96 1 6 42 97 1 0 43 98 1 0 45 99 1 0 45100 1 0 45101 1 0 46102 1 0 49103 1 0 M END 3D SDF for NP0009633 (Reveromycin D 4' methyl ester)Mrv1652307012120333D 103104 0 0 0 0 999 V2000 -4.9240 1.4066 5.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 2.2561 4.9939 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1711 2.3299 3.5056 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8762 0.9479 3.0928 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3068 0.5750 1.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0190 0.8696 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2967 0.3478 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -0.9392 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -1.8154 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 -1.4296 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 -2.6827 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -3.1744 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9575 -4.3928 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 -2.3624 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1462 -2.8727 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 2.3795 0.3002 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6482 2.9394 0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6211 2.1118 -0.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5067 2.4489 -1.8214 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8619 3.0346 -2.1462 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8625 1.9520 -1.7191 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6486 0.7300 -2.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 1.5995 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8440 1.7497 0.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9768 0.9119 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 1.3845 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 2.8295 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 0.4591 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 0.7727 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4924 -0.2083 -1.2631 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5907 -0.3018 -2.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 -1.5583 -0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4033 -2.5309 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -1.6029 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 -0.5426 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 -0.6429 2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 0.3510 3.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -1.8315 3.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 2.3897 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 0.7460 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 0.4469 -0.6491 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3520 -0.8903 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 -1.0957 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -2.3955 -2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -3.6569 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -2.4637 -3.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -3.6709 -4.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 -4.8034 -4.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 -3.6015 -5.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 1.4351 4.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.7826 5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.3481 5.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 1.8592 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 3.2847 5.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 2.8799 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 2.9932 3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 0.5064 3.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 0.3739 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -0.4965 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 1.1448 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7881 -0.7041 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -3.3630 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1752 -3.7466 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8647 -2.0895 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4068 -3.2520 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 2.9063 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 2.5247 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.1478 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 3.9341 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 3.1275 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 1.5259 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 3.9433 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 3.1241 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 2.3400 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -0.0351 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.2790 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.9833 -3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.5368 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 1.4377 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 2.8266 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -0.1635 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 3.2267 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 3.3584 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 3.1498 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.6106 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 1.8273 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4834 0.1757 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9420 0.2845 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -1.9827 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3237 -3.4077 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4224 -2.1055 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2692 -2.8131 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 -2.5380 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6978 0.4191 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3560 -2.7169 3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 1.1626 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -1.7735 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -0.1998 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -3.5523 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -4.1224 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -4.4144 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -1.5176 -3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 -3.7476 -4.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 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 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 23 39 1 0 0 0 0 18 40 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 49 1 0 0 0 0 41 6 1 0 0 0 0 39 18 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 2 53 1 0 0 0 0 2 54 1 0 0 0 0 3 55 1 0 0 0 0 3 56 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 5 59 1 0 0 0 0 5 60 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 15 63 1 0 0 0 0 15 64 1 0 0 0 0 15 65 1 0 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 17 68 1 0 0 0 0 17 69 1 0 0 0 0 19 70 1 0 0 0 0 19 71 1 0 0 0 0 20 72 1 0 0 0 0 20 73 1 0 0 0 0 21 74 1 1 0 0 0 22 75 1 0 0 0 0 22 76 1 0 0 0 0 22 77 1 0 0 0 0 23 78 1 6 0 0 0 24 79 1 0 0 0 0 24 80 1 0 0 0 0 25 81 1 0 0 0 0 27 82 1 0 0 0 0 27 83 1 0 0 0 0 27 84 1 0 0 0 0 28 85 1 0 0 0 0 29 86 1 0 0 0 0 30 87 1 1 0 0 0 31 88 1 0 0 0 0 32 89 1 6 0 0 0 33 90 1 0 0 0 0 33 91 1 0 0 0 0 33 92 1 0 0 0 0 34 93 1 0 0 0 0 35 94 1 0 0 0 0 38 95 1 0 0 0 0 41 96 1 6 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 45101 1 0 0 0 0 46102 1 0 0 0 0 49103 1 0 0 0 0 M END > <DATABASE_ID> NP0009633 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])[C@@](OC(=O)C(\[H])=C(/[H])C(=O)OC([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C38H54O11/c1-7-8-9-21-37(49-36(45)19-18-35(44)46-6)23-24-38(48-32(37)16-12-27(3)25-34(42)43)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-19,25,28-32,39H,7-9,15,20-24H2,1-6H3,(H,40,41)(H,42,43)/b14-10+,16-12+,17-13+,19-18+,26-11+,27-25+/t28-,29-,30-,31+,32-,37+,38-/m0/s1 > <INCHI_KEY> AMAZPXYDECRRKB-NMLKODNJSA-N > <FORMULA> C38H54O11 > <MOLECULAR_WEIGHT> 686.839 > <EXACT_MASS> 686.366612559 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 103 > <JCHEM_AVERAGE_POLARIZABILITY> 76.48982337693297 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-4-methoxy-4-oxobut-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid > <ALOGPS_LOGP> 5.30 > <JCHEM_LOGP> 7.358720488333332 > <ALOGPS_LOGS> -5.96 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 4.900421088903504 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.09381327794143 > <JCHEM_PKA_STRONGEST_BASIC> -1.3358844523231523 > <JCHEM_POLAR_SURFACE_AREA> 165.89 > <JCHEM_REFRACTIVITY> 189.8491000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 19 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 7.53e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-4-methoxy-4-oxobut-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009633 (Reveromycin D 4' methyl ester)RDKit 3D 103104 0 0 0 0 0 0 0 0999 V2000 -4.9240 1.4066 5.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 2.2561 4.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 2.3299 3.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 0.9479 3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 0.5750 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 0.8696 0.5549 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2967 0.3478 0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 -0.9392 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 -1.8154 0.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0359 -1.4296 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3764 -2.6827 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7419 -3.1744 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9575 -4.3928 0.7751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8143 -2.3624 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1462 -2.8727 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 2.3795 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6482 2.9394 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 2.1118 -0.3532 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5067 2.4489 -1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 3.0346 -2.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 1.9520 -1.7191 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6486 0.7300 -2.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 1.5995 -0.2758 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8440 1.7497 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 0.9119 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1779 1.3845 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 2.8295 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 0.4591 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 0.7727 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4924 -0.2083 -1.2631 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5907 -0.3018 -2.6653 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 -1.5583 -0.6632 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4033 -2.5309 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -1.6029 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3977 -0.5426 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 -0.6429 2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4521 0.3510 3.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8827 -1.8315 3.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 2.3897 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8436 0.7460 -0.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1215 0.4469 -0.6491 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3520 -0.8903 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 -1.0957 -2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -2.3955 -2.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9193 -3.6569 -2.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -2.4637 -3.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 -3.6709 -4.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 -4.8034 -4.0545 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9408 -3.6015 -5.2469 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4881 1.4351 4.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 1.7826 5.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 0.3481 5.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 1.8592 5.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9475 3.2847 5.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 2.8799 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 2.9932 3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 0.5064 3.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 0.3739 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -0.4965 1.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 1.1448 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7881 -0.7041 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5647 -3.3630 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1752 -3.7466 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8647 -2.0895 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4068 -3.2520 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 2.9063 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 2.5247 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 3.1478 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 3.9341 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2998 3.1275 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 1.5259 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 3.9433 -1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 3.1241 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8509 2.3400 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -0.0351 -2.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.2790 -2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1042 0.9833 -3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.5368 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 1.4377 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1004 2.8266 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8022 -0.1635 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3377 3.2267 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 3.3584 -0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3381 3.1498 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -0.6106 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 1.8273 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4834 0.1757 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9420 0.2845 -3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3607 -1.9827 -1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3237 -3.4077 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4224 -2.1055 -0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2692 -2.8131 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8876 -2.5380 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6978 0.4191 1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3560 -2.7169 3.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 1.1626 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -1.7735 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -0.1998 -2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 -3.5523 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4553 -4.1224 -3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -4.4144 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -1.5176 -3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 -3.7476 -4.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 6 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 23 39 1 0 18 40 1 6 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 44 46 2 0 46 47 1 0 47 48 2 0 47 49 1 0 41 6 1 0 39 18 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 10 61 1 0 11 62 1 0 15 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 17 68 1 0 17 69 1 0 19 70 1 0 19 71 1 0 20 72 1 0 20 73 1 0 21 74 1 1 22 75 1 0 22 76 1 0 22 77 1 0 23 78 1 6 24 79 1 0 24 80 1 0 25 81 1 0 27 82 1 0 27 83 1 0 27 84 1 0 28 85 1 0 29 86 1 0 30 87 1 1 31 88 1 0 32 89 1 6 33 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 35 94 1 0 38 95 1 0 41 96 1 6 42 97 1 0 43 98 1 0 45 99 1 0 45100 1 0 45101 1 0 46102 1 0 49103 1 0 M END PDB for NP0009633 (Reveromycin D 4' methyl ester)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 -4.924 1.407 5.049 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.692 2.256 4.994 0.00 0.00 C+0 HETATM 3 C UNK 0 -3.171 2.330 3.506 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.876 0.948 3.093 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.307 0.575 1.816 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.019 0.870 0.555 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.297 0.348 0.475 0.00 0.00 O+0 HETATM 8 C UNK 0 -4.657 -0.939 0.654 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.808 -1.815 0.945 0.00 0.00 O+0 HETATM 10 C UNK 0 -6.036 -1.430 0.530 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.376 -2.683 0.707 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.742 -3.174 0.586 0.00 0.00 C+0 HETATM 13 O UNK 0 -7.957 -4.393 0.775 0.00 0.00 O+0 HETATM 14 O UNK 0 -8.814 -2.362 0.272 0.00 0.00 O+0 HETATM 15 C UNK 0 -10.146 -2.873 0.160 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.028 2.380 0.300 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.648 2.939 0.377 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.621 2.112 -0.353 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.507 2.449 -1.821 0.00 0.00 C+0 HETATM 20 C UNK 0 0.862 3.035 -2.146 0.00 0.00 C+0 HETATM 21 C UNK 0 1.863 1.952 -1.719 0.00 0.00 C+0 HETATM 22 C UNK 0 1.649 0.730 -2.592 0.00 0.00 C+0 HETATM 23 C UNK 0 1.618 1.599 -0.276 0.00 0.00 C+0 HETATM 24 C UNK 0 2.844 1.750 0.582 0.00 0.00 C+0 HETATM 25 C UNK 0 3.977 0.912 0.172 0.00 0.00 C+0 HETATM 26 C UNK 0 5.178 1.385 -0.146 0.00 0.00 C+0 HETATM 27 C UNK 0 5.367 2.829 -0.079 0.00 0.00 C+0 HETATM 28 C UNK 0 6.221 0.459 -0.533 0.00 0.00 C+0 HETATM 29 C UNK 0 7.452 0.773 -0.873 0.00 0.00 C+0 HETATM 30 C UNK 0 8.492 -0.208 -1.263 0.00 0.00 C+0 HETATM 31 O UNK 0 8.591 -0.302 -2.665 0.00 0.00 O+0 HETATM 32 C UNK 0 8.313 -1.558 -0.663 0.00 0.00 C+0 HETATM 33 C UNK 0 9.403 -2.531 -1.115 0.00 0.00 C+0 HETATM 34 C UNK 0 8.179 -1.603 0.797 0.00 0.00 C+0 HETATM 35 C UNK 0 8.398 -0.543 1.538 0.00 0.00 C+0 HETATM 36 C UNK 0 8.248 -0.643 2.983 0.00 0.00 C+0 HETATM 37 O UNK 0 8.452 0.351 3.697 0.00 0.00 O+0 HETATM 38 O UNK 0 7.883 -1.831 3.557 0.00 0.00 O+0 HETATM 39 O UNK 0 0.604 2.390 0.239 0.00 0.00 O+0 HETATM 40 O UNK 0 -0.844 0.746 -0.230 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.122 0.447 -0.649 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.352 -0.890 -1.153 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.277 -1.096 -2.107 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.578 -2.396 -2.672 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.919 -3.657 -2.288 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.521 -2.464 -3.614 0.00 0.00 C+0 HETATM 47 C UNK 0 -4.946 -3.671 -4.282 0.00 0.00 C+0 HETATM 48 O UNK 0 -4.476 -4.803 -4.054 0.00 0.00 O+0 HETATM 49 O UNK 0 -5.941 -3.602 -5.247 0.00 0.00 O+0 HETATM 50 H UNK 0 -5.488 1.435 4.093 0.00 0.00 H+0 HETATM 51 H UNK 0 -5.644 1.783 5.831 0.00 0.00 H+0 HETATM 52 H UNK 0 -4.690 0.348 5.348 0.00 0.00 H+0 HETATM 53 H UNK 0 -2.870 1.859 5.601 0.00 0.00 H+0 HETATM 54 H UNK 0 -3.947 3.285 5.301 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.950 2.880 2.955 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.292 2.993 3.599 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.272 0.506 3.976 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.867 0.374 3.248 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.902 -0.497 1.816 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.307 1.145 1.734 0.00 0.00 H+0 HETATM 61 H UNK 0 -6.788 -0.704 0.282 0.00 0.00 H+0 HETATM 62 H UNK 0 -5.565 -3.363 0.957 0.00 0.00 H+0 HETATM 63 H UNK 0 -10.175 -3.747 -0.518 0.00 0.00 H+0 HETATM 64 H UNK 0 -10.865 -2.090 -0.081 0.00 0.00 H+0 HETATM 65 H UNK 0 -10.407 -3.252 1.177 0.00 0.00 H+0 HETATM 66 H UNK 0 -3.744 2.906 0.887 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.428 2.525 -0.786 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.344 3.148 1.416 0.00 0.00 H+0 HETATM 69 H UNK 0 -1.666 3.934 -0.138 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.300 3.127 -2.177 0.00 0.00 H+0 HETATM 71 H UNK 0 -0.565 1.526 -2.465 0.00 0.00 H+0 HETATM 72 H UNK 0 1.084 3.943 -1.582 0.00 0.00 H+0 HETATM 73 H UNK 0 0.940 3.124 -3.230 0.00 0.00 H+0 HETATM 74 H UNK 0 2.851 2.340 -1.946 0.00 0.00 H+0 HETATM 75 H UNK 0 1.098 -0.035 -2.018 0.00 0.00 H+0 HETATM 76 H UNK 0 2.647 0.279 -2.834 0.00 0.00 H+0 HETATM 77 H UNK 0 1.104 0.983 -3.530 0.00 0.00 H+0 HETATM 78 H UNK 0 1.238 0.537 -0.220 0.00 0.00 H+0 HETATM 79 H UNK 0 2.566 1.438 1.617 0.00 0.00 H+0 HETATM 80 H UNK 0 3.100 2.827 0.656 0.00 0.00 H+0 HETATM 81 H UNK 0 3.802 -0.164 0.132 0.00 0.00 H+0 HETATM 82 H UNK 0 5.338 3.227 0.965 0.00 0.00 H+0 HETATM 83 H UNK 0 4.603 3.358 -0.711 0.00 0.00 H+0 HETATM 84 H UNK 0 6.338 3.150 -0.487 0.00 0.00 H+0 HETATM 85 H UNK 0 5.981 -0.611 -0.551 0.00 0.00 H+0 HETATM 86 H UNK 0 7.749 1.827 -0.873 0.00 0.00 H+0 HETATM 87 H UNK 0 9.483 0.176 -0.912 0.00 0.00 H+0 HETATM 88 H UNK 0 7.942 0.285 -3.115 0.00 0.00 H+0 HETATM 89 H UNK 0 7.361 -1.983 -1.096 0.00 0.00 H+0 HETATM 90 H UNK 0 9.324 -3.408 -0.440 0.00 0.00 H+0 HETATM 91 H UNK 0 10.422 -2.106 -0.924 0.00 0.00 H+0 HETATM 92 H UNK 0 9.269 -2.813 -2.178 0.00 0.00 H+0 HETATM 93 H UNK 0 7.888 -2.538 1.292 0.00 0.00 H+0 HETATM 94 H UNK 0 8.698 0.419 1.132 0.00 0.00 H+0 HETATM 95 H UNK 0 8.356 -2.717 3.391 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.314 1.163 -1.511 0.00 0.00 H+0 HETATM 97 H UNK 0 -1.817 -1.774 -0.829 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.822 -0.200 -2.457 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.088 -3.552 -1.580 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.455 -4.122 -3.210 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.669 -4.414 -1.934 0.00 0.00 H+0 HETATM 102 H UNK 0 -5.014 -1.518 -3.903 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.919 -3.748 -4.982 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 53 54 CONECT 3 2 4 55 56 CONECT 4 3 5 57 58 CONECT 5 4 6 59 60 CONECT 6 5 7 16 41 CONECT 7 6 8 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 11 61 CONECT 11 10 12 62 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 CONECT 15 14 63 64 65 CONECT 16 6 17 66 67 CONECT 17 16 18 68 69 CONECT 18 17 19 40 39 CONECT 19 18 20 70 71 CONECT 20 19 21 72 73 CONECT 21 20 22 23 74 CONECT 22 21 75 76 77 CONECT 23 21 24 39 78 CONECT 24 23 25 79 80 CONECT 25 24 26 81 CONECT 26 25 27 28 CONECT 27 26 82 83 84 CONECT 28 26 29 85 CONECT 29 28 30 86 CONECT 30 29 31 32 87 CONECT 31 30 88 CONECT 32 30 33 34 89 CONECT 33 32 90 91 92 CONECT 34 32 35 93 CONECT 35 34 36 94 CONECT 36 35 37 38 CONECT 37 36 CONECT 38 36 95 CONECT 39 23 18 CONECT 40 18 41 CONECT 41 40 42 6 96 CONECT 42 41 43 97 CONECT 43 42 44 98 CONECT 44 43 45 46 CONECT 45 44 99 100 101 CONECT 46 44 47 102 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 103 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 2 CONECT 54 2 CONECT 55 3 CONECT 56 3 CONECT 57 4 CONECT 58 4 CONECT 59 5 CONECT 60 5 CONECT 61 10 CONECT 62 11 CONECT 63 15 CONECT 64 15 CONECT 65 15 CONECT 66 16 CONECT 67 16 CONECT 68 17 CONECT 69 17 CONECT 70 19 CONECT 71 19 CONECT 72 20 CONECT 73 20 CONECT 74 21 CONECT 75 22 CONECT 76 22 CONECT 77 22 CONECT 78 23 CONECT 79 24 CONECT 80 24 CONECT 81 25 CONECT 82 27 CONECT 83 27 CONECT 84 27 CONECT 85 28 CONECT 86 29 CONECT 87 30 CONECT 88 31 CONECT 89 32 CONECT 90 33 CONECT 91 33 CONECT 92 33 CONECT 93 34 CONECT 94 35 CONECT 95 38 CONECT 96 41 CONECT 97 42 CONECT 98 43 CONECT 99 45 CONECT 100 45 CONECT 101 45 CONECT 102 46 CONECT 103 49 MASTER 0 0 0 0 0 0 0 0 103 0 208 0 END SMILES for NP0009633 (Reveromycin D 4' methyl ester)[H]OC(=O)C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C(\[H])=C(/[H])\C(=C(/[H])C([H])([H])[C@@]1([H])O[C@]2(O[C@@]([H])(C(\[H])=C(/[H])\C(=C(/[H])C(=O)O[H])\C([H])([H])[H])[C@@](OC(=O)C(\[H])=C(/[H])C(=O)OC([H])([H])[H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])\C([H])([H])[H] INCHI for NP0009633 (Reveromycin D 4' methyl ester)InChI=1S/C38H54O11/c1-7-8-9-21-37(49-36(45)19-18-35(44)46-6)23-24-38(48-32(37)16-12-27(3)25-34(42)43)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-19,25,28-32,39H,7-9,15,20-24H2,1-6H3,(H,40,41)(H,42,43)/b14-10+,16-12+,17-13+,19-18+,26-11+,27-25+/t28-,29-,30-,31+,32-,37+,38-/m0/s1 3D Structure for NP0009633 (Reveromycin D 4' methyl ester) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C38H54O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 686.8390 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 686.36661 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-4-methoxy-4-oxobut-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2E,4S,5S,6E,8E)-10-[(2R,3S,6S,8S,9R)-8-[(1E,3E)-4-carboxy-3-methylbuta-1,3-dien-1-yl]-9-{[(2E)-4-methoxy-4-oxobut-2-enoyl]oxy}-3-methyl-9-pentyl-1,7-dioxaspiro[5.5]undecan-2-yl]-5-hydroxy-4,8-dimethyldeca-2,6,8-trienoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCC[C@]1(CC[C@]2(CC[C@H](C)[C@@H](C\C=C(/C)\C=C\[C@H](O)[C@@H](C)\C=C\C(O)=O)O2)O[C@H]1\C=C\C(\C)=C\C(O)=O)OC(=O)\C=C\C(=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H54O11/c1-7-8-9-21-37(49-36(45)19-18-35(44)46-6)23-24-38(48-32(37)16-12-27(3)25-34(42)43)22-20-29(5)31(47-38)15-11-26(2)10-14-30(39)28(4)13-17-33(40)41/h10-14,16-19,25,28-32,39H,7-9,15,20-24H2,1-6H3,(H,40,41)(H,42,43)/b14-10+,16-12+,17-13+,19-18+,26-11+,27-25+/t28-,29-,30-,31+,32-,37+,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AMAZPXYDECRRKB-NMLKODNJSA-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 | NPA014619 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439784 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139587161 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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