Showing NP-Card for 11-(3-Methylbutanoyl)-13-propanoylilikonapyrone (NP0042942)
Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:28:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042942 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 11-(3-Methylbutanoyl)-13-propanoylilikonapyrone | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | CHEMBL3087307 belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. 11-(3-Methylbutanoyl)-13-propanoylilikonapyrone is found in Onchidium sp. It was first documented in 2013 (Carbone, M., et al.). Based on a literature review very few articles have been published on CHEMBL3087307. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042942 (11-(3-Methylbutanoyl)-13-propanoylilikonapyrone)Mrv1652306212102283D 109110 0 0 0 0 999 V2000 -3.0515 -1.2858 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.1616 -1.7574 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6049 -0.7786 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.0531 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.3356 -1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.2962 -0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6392 -2.5353 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -3.8613 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -2.3752 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -3.4292 2.6411 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4385 -3.1497 3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -3.4626 3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -2.2401 3.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -2.0259 3.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -0.6078 4.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0572 0.3467 3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -2.9960 3.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 -2.8641 4.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -4.3472 3.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -5.2882 3.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -4.5255 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -5.8985 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.2232 -1.5946 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2474 -1.6330 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 0.1469 -2.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9294 0.5669 -2.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 0.0530 -4.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.7385 -4.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 0.6531 -4.7804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1342 -0.1158 -5.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2188 0.7117 -6.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -1.4742 -5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 1.3401 -1.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0848 2.5087 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 1.8707 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 2.4386 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 3.1077 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 3.8486 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3329 4.7472 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 2.8543 -1.4012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0631 2.2286 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 3.5218 -2.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3977 2.5253 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 3.0986 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 3.7216 2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 2.3913 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 2.2886 3.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 1.8381 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.3071 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 -1.6099 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -0.3290 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -2.0155 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 -0.4060 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -2.1267 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -0.4018 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -4.0365 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -4.7119 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -3.8840 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -1.3565 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -4.3969 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -2.1738 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -3.1592 3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -3.9147 4.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -0.2901 5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 -0.5277 5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.0528 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 0.3752 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.3617 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -1.8278 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -3.2692 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -3.4138 5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -6.6541 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -6.1041 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -6.0486 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -1.9554 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.0823 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -1.4572 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 -2.6996 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -0.0324 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.6843 -5.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 0.6840 -3.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.2894 -6.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 1.6695 -7.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 0.1821 -7.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 0.9201 -6.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.0968 -5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -2.0212 -6.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -1.3574 -4.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 1.0026 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 3.3325 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 2.1849 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 2.9041 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 4.5198 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 5.3304 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 4.1619 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 5.4654 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 2.0696 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 1.5549 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 4.2872 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 4.0141 -3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 3.0379 -3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 1.7478 -3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 2.0431 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 3.0216 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 4.6169 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 4.0040 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 1.0706 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 2.0478 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 0.3975 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 46 48 1 0 0 0 0 48 35 2 0 0 0 0 43 42 1 0 0 0 0 46 47 2 0 0 0 0 7 6 1 0 0 0 0 44 45 1 0 0 0 0 42 40 1 0 0 0 0 48 49 1 0 0 0 0 27 28 2 0 0 0 0 33 34 1 0 0 0 0 40 38 1 0 0 0 0 23 25 1 0 0 0 0 38 37 1 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 9 10 1 0 0 0 0 35 33 1 0 0 0 0 33 25 1 0 0 0 0 7 9 2 0 0 0 0 22 21 1 0 0 0 0 21 12 2 0 0 0 0 40 41 1 0 0 0 0 21 19 1 0 0 0 0 10 12 1 0 0 0 0 29 30 1 0 0 0 0 10 11 1 0 0 0 0 38 39 1 0 0 0 0 12 13 1 0 0 0 0 36 37 1 0 0 0 0 13 14 1 0 0 0 0 7 8 1 0 0 0 0 14 15 1 0 0 0 0 27 29 1 0 0 0 0 15 16 1 0 0 0 0 30 31 1 0 0 0 0 14 17 2 0 0 0 0 17 19 1 0 0 0 0 6 23 1 0 0 0 0 19 20 2 0 0 0 0 17 18 1 0 0 0 0 30 32 1 0 0 0 0 6 5 1 0 0 0 0 36 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 37 44 2 0 0 0 0 5 3 1 0 0 0 0 44 46 1 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 2 53 1 0 0 0 0 2 54 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 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 6 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 6 55 1 1 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 9 59 1 0 0 0 0 23 75 1 6 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 40 97 1 6 0 0 0 38 93 1 1 0 0 0 33 89 1 1 0 0 0 41 98 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 39 96 1 0 0 0 0 45104 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 25 79 1 6 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 10 60 1 6 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 11 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 16 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 M END 3D MOL for NP0042942 (11-(3-Methylbutanoyl)-13-propanoylilikonapyrone)RDKit 3D 109110 0 0 0 0 0 0 0 0999 V2000 -3.0515 -1.2858 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.1616 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -0.7786 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.0531 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.3356 -1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.2962 -0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6392 -2.5353 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -3.8613 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -2.3752 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -3.4292 2.6411 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4385 -3.1497 3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -3.4626 3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -2.2401 3.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -2.0259 3.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -0.6078 4.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 0.3467 3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -2.9960 3.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 -2.8641 4.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -4.3472 3.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -5.2882 3.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -4.5255 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -5.8985 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.2232 -1.5946 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2474 -1.6330 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 0.1469 -2.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9294 0.5669 -2.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 0.0530 -4.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.7385 -4.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 0.6531 -4.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.1158 -5.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2188 0.7117 -6.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -1.4742 -5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 1.3401 -1.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0848 2.5087 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 1.8707 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 2.4386 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 3.1077 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 3.8486 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3329 4.7472 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 2.8543 -1.4012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0631 2.2286 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 3.5218 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 2.5253 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 3.0986 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 3.7216 2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 2.3913 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 2.2886 3.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 1.8381 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.3071 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 -1.6099 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -0.3290 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -2.0155 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 -0.4060 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -2.1267 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -0.4018 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -4.0365 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -4.7119 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -3.8840 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -1.3565 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -4.3969 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -2.1738 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -3.1592 3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -3.9147 4.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -0.2901 5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 -0.5277 5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.0528 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 0.3752 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.3617 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -1.8278 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -3.2692 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -3.4138 5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -6.6541 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -6.1041 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -6.0486 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -1.9554 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.0823 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -1.4572 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 -2.6996 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -0.0324 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.6843 -5.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 0.6840 -3.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.2894 -6.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 1.6695 -7.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 0.1821 -7.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 0.9201 -6.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.0968 -5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -2.0212 -6.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -1.3574 -4.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 1.0026 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 3.3325 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 2.1849 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 2.9041 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 4.5198 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 5.3304 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 4.1619 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 5.4654 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 2.0696 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 1.5549 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 4.2872 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 4.0141 -3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 3.0379 -3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 1.7478 -3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 2.0431 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 3.0216 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 4.6169 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 4.0040 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 1.0706 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 2.0478 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 0.3975 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 46 48 1 0 48 35 2 0 43 42 1 0 46 47 2 0 7 6 1 0 44 45 1 0 42 40 1 0 48 49 1 0 27 28 2 0 33 34 1 0 40 38 1 0 23 25 1 0 38 37 1 0 23 24 1 0 2 1 1 0 9 10 1 0 35 33 1 0 33 25 1 0 7 9 2 0 22 21 1 0 21 12 2 0 40 41 1 0 21 19 1 0 10 12 1 0 29 30 1 0 10 11 1 0 38 39 1 0 12 13 1 0 36 37 1 0 13 14 1 0 7 8 1 0 14 15 1 0 27 29 1 0 15 16 1 0 30 31 1 0 14 17 2 0 17 19 1 0 6 23 1 0 19 20 2 0 17 18 1 0 30 32 1 0 6 5 1 0 36 35 1 0 25 26 1 0 26 27 1 0 37 44 2 0 5 3 1 0 44 46 1 0 3 4 2 0 3 2 1 0 2 53 1 0 2 54 1 0 1 50 1 0 1 51 1 0 1 52 1 0 29 80 1 0 29 81 1 0 30 82 1 6 31 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 32 88 1 0 6 55 1 1 8 56 1 0 8 57 1 0 8 58 1 0 9 59 1 0 23 75 1 6 43101 1 0 43102 1 0 43103 1 0 42 99 1 0 42100 1 0 40 97 1 6 38 93 1 1 33 89 1 1 41 98 1 0 39 94 1 0 39 95 1 0 39 96 1 0 45104 1 0 45105 1 0 45106 1 0 49107 1 0 49108 1 0 49109 1 0 34 90 1 0 34 91 1 0 34 92 1 0 25 79 1 6 24 76 1 0 24 77 1 0 24 78 1 0 10 60 1 6 22 72 1 0 22 73 1 0 22 74 1 0 11 61 1 0 11 62 1 0 11 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 16 68 1 0 18 69 1 0 18 70 1 0 18 71 1 0 M END 3D SDF for NP0042942 (11-(3-Methylbutanoyl)-13-propanoylilikonapyrone)Mrv1652306212102283D 109110 0 0 0 0 999 V2000 -3.0515 -1.2858 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.1616 -1.7574 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6049 -0.7786 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.0531 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.3356 -1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.2962 -0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6392 -2.5353 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -3.8613 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -2.3752 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -3.4292 2.6411 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4385 -3.1497 3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -3.4626 3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -2.2401 3.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -2.0259 3.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -0.6078 4.4529 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0572 0.3467 3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -2.9960 3.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 -2.8641 4.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -4.3472 3.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -5.2882 3.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -4.5255 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -5.8985 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.2232 -1.5946 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2474 -1.6330 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 0.1469 -2.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9294 0.5669 -2.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 0.0530 -4.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.7385 -4.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 0.6531 -4.7804 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1342 -0.1158 -5.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2188 0.7117 -6.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -1.4742 -5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 1.3401 -1.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0848 2.5087 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 1.8707 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 2.4386 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 3.1077 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 3.8486 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3329 4.7472 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 2.8543 -1.4012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0631 2.2286 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 3.5218 -2.3127 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3977 2.5253 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 3.0986 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 3.7216 2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 2.3913 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 2.2886 3.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 1.8381 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.3071 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 -1.6099 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -0.3290 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -2.0155 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 -0.4060 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -2.1267 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -0.4018 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -4.0365 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -4.7119 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -3.8840 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -1.3565 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -4.3969 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -2.1738 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -3.1592 3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -3.9147 4.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -0.2901 5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 -0.5277 5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.0528 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 0.3752 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.3617 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -1.8278 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -3.2692 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -3.4138 5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -6.6541 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -6.1041 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -6.0486 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -1.9554 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.0823 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -1.4572 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 -2.6996 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -0.0324 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.6843 -5.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 0.6840 -3.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.2894 -6.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 1.6695 -7.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 0.1821 -7.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 0.9201 -6.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.0968 -5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -2.0212 -6.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -1.3574 -4.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 1.0026 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 3.3325 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 2.1849 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 2.9041 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 4.5198 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 5.3304 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 4.1619 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 5.4654 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 2.0696 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 1.5549 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 4.2872 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 4.0141 -3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 3.0379 -3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 1.7478 -3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 2.0431 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 3.0216 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 4.6169 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 4.0040 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 1.0706 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 2.0478 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 0.3975 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 46 48 1 0 0 0 0 48 35 2 0 0 0 0 43 42 1 0 0 0 0 46 47 2 0 0 0 0 7 6 1 0 0 0 0 44 45 1 0 0 0 0 42 40 1 0 0 0 0 48 49 1 0 0 0 0 27 28 2 0 0 0 0 33 34 1 0 0 0 0 40 38 1 0 0 0 0 23 25 1 0 0 0 0 38 37 1 0 0 0 0 23 24 1 0 0 0 0 2 1 1 0 0 0 0 9 10 1 0 0 0 0 35 33 1 0 0 0 0 33 25 1 0 0 0 0 7 9 2 0 0 0 0 22 21 1 0 0 0 0 21 12 2 0 0 0 0 40 41 1 0 0 0 0 21 19 1 0 0 0 0 10 12 1 0 0 0 0 29 30 1 0 0 0 0 10 11 1 0 0 0 0 38 39 1 0 0 0 0 12 13 1 0 0 0 0 36 37 1 0 0 0 0 13 14 1 0 0 0 0 7 8 1 0 0 0 0 14 15 1 0 0 0 0 27 29 1 0 0 0 0 15 16 1 0 0 0 0 30 31 1 0 0 0 0 14 17 2 0 0 0 0 17 19 1 0 0 0 0 6 23 1 0 0 0 0 19 20 2 0 0 0 0 17 18 1 0 0 0 0 30 32 1 0 0 0 0 6 5 1 0 0 0 0 36 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 37 44 2 0 0 0 0 5 3 1 0 0 0 0 44 46 1 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 2 53 1 0 0 0 0 2 54 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 29 80 1 0 0 0 0 29 81 1 0 0 0 0 30 82 1 6 0 0 0 31 83 1 0 0 0 0 31 84 1 0 0 0 0 31 85 1 0 0 0 0 32 86 1 0 0 0 0 32 87 1 0 0 0 0 32 88 1 0 0 0 0 6 55 1 1 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 8 58 1 0 0 0 0 9 59 1 0 0 0 0 23 75 1 6 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 43103 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 40 97 1 6 0 0 0 38 93 1 1 0 0 0 33 89 1 1 0 0 0 41 98 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 39 96 1 0 0 0 0 45104 1 0 0 0 0 45105 1 0 0 0 0 45106 1 0 0 0 0 49107 1 0 0 0 0 49108 1 0 0 0 0 49109 1 0 0 0 0 34 90 1 0 0 0 0 34 91 1 0 0 0 0 34 92 1 0 0 0 0 25 79 1 6 0 0 0 24 76 1 0 0 0 0 24 77 1 0 0 0 0 24 78 1 0 0 0 0 10 60 1 6 0 0 0 22 72 1 0 0 0 0 22 73 1 0 0 0 0 22 74 1 0 0 0 0 11 61 1 0 0 0 0 11 62 1 0 0 0 0 11 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 16 68 1 0 0 0 0 18 69 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 M END > <DATABASE_ID> NP0042942 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C1=C(C(=O)C(=C(O1)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C(=C(/[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C40H60O9/c1-15-30(41)23(8)38-26(11)35(45)27(12)39(49-38)29(14)40(48-33(43)18-20(4)5)28(13)37(47-32(42)17-3)22(7)19-21(6)36-25(10)34(44)24(9)31(16-2)46-36/h19-21,23,28-30,37,40-41H,15-18H2,1-14H3/b22-19+/t21-,23+,28+,29+,30+,37+,40-/m1/s1 > <INCHI_KEY> ZDBVKIXZFFHSNZ-MANZRMSISA-N > <FORMULA> C40H60O9 > <MOLECULAR_WEIGHT> 684.911 > <EXACT_MASS> 684.423733512 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 109 > <JCHEM_AVERAGE_POLARIZABILITY> 75.65870176041149 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4R,5R,6E,8R)-8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-2-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl 3-methylbutanoate > <ALOGPS_LOGP> 6.41 > <JCHEM_LOGP> 7.898722170666666 > <ALOGPS_LOGS> -5.71 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 14.827054964158961 > <JCHEM_PKA_STRONGEST_BASIC> -2.8744461586768706 > <JCHEM_POLAR_SURFACE_AREA> 125.43 > <JCHEM_REFRACTIVITY> 196.42410000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.35e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4R,5R,6E,8R)-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl 3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042942 (11-(3-Methylbutanoyl)-13-propanoylilikonapyrone)RDKit 3D 109110 0 0 0 0 0 0 0 0999 V2000 -3.0515 -1.2858 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.1616 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 -0.7786 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 -0.0531 0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5103 -1.3356 -1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -1.2962 -0.6773 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6392 -2.5353 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 -3.8613 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -2.3752 1.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4771 -3.4292 2.6411 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4385 -3.1497 3.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -3.4626 3.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -2.2401 3.6383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -2.0259 3.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -0.6078 4.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 0.3467 3.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6241 -2.9960 3.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0752 -2.8641 4.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1961 -4.3472 3.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 -5.2882 3.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7898 -4.5255 3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 -5.8985 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -1.2232 -1.5946 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2474 -1.6330 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 0.1469 -2.3253 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9294 0.5669 -2.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 0.0530 -4.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 -0.7385 -4.8097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 0.6531 -4.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1342 -0.1158 -5.9881 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2188 0.7117 -6.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7061 -1.4742 -5.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 1.3401 -1.4862 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0848 2.5087 -2.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 1.8707 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 2.4386 -0.8682 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 3.1077 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3199 3.8486 -0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3329 4.7472 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3474 2.8543 -1.4012 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0631 2.2286 -0.3301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 3.5218 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 2.5253 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8992 3.0986 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 3.7216 2.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0739 2.3913 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 2.2886 3.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 1.8381 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 1.3071 1.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9113 -1.6099 -1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -0.3290 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -2.0155 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9726 -0.4060 -2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -2.1267 -2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6847 -0.4018 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3429 -4.0365 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 -4.7119 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5785 -3.8840 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6821 -1.3565 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -4.3969 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -2.1738 4.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4783 -3.1592 3.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3397 -3.9147 4.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -0.2901 5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8244 -0.5277 5.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.0528 2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 0.3752 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2597 1.3617 3.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -1.8278 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 -3.2692 3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 -3.4138 5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -6.6541 3.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0305 -6.1041 1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -6.0486 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -1.9554 -2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3884 -1.0823 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1189 -1.4572 -1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 -2.6996 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -0.0324 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6583 1.6843 -5.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 0.6840 -3.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.2894 -6.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 1.6695 -7.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 0.1821 -7.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 0.9201 -6.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0509 -2.0968 -5.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -2.0212 -6.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5453 -1.3574 -4.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6647 1.0026 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 3.3325 -1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8155 2.1849 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 2.9041 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8552 4.5198 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 5.3304 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 4.1619 -2.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3884 5.4654 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 2.0696 -1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 1.5549 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9365 4.2872 -1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8982 4.0141 -3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1054 3.0379 -3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 1.7478 -3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 2.0431 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 3.0216 3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 4.6169 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9921 4.0040 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1317 1.0706 0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 2.0478 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 0.3975 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 46 48 1 0 48 35 2 0 43 42 1 0 46 47 2 0 7 6 1 0 44 45 1 0 42 40 1 0 48 49 1 0 27 28 2 0 33 34 1 0 40 38 1 0 23 25 1 0 38 37 1 0 23 24 1 0 2 1 1 0 9 10 1 0 35 33 1 0 33 25 1 0 7 9 2 0 22 21 1 0 21 12 2 0 40 41 1 0 21 19 1 0 10 12 1 0 29 30 1 0 10 11 1 0 38 39 1 0 12 13 1 0 36 37 1 0 13 14 1 0 7 8 1 0 14 15 1 0 27 29 1 0 15 16 1 0 30 31 1 0 14 17 2 0 17 19 1 0 6 23 1 0 19 20 2 0 17 18 1 0 30 32 1 0 6 5 1 0 36 35 1 0 25 26 1 0 26 27 1 0 37 44 2 0 5 3 1 0 44 46 1 0 3 4 2 0 3 2 1 0 2 53 1 0 2 54 1 0 1 50 1 0 1 51 1 0 1 52 1 0 29 80 1 0 29 81 1 0 30 82 1 6 31 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 32 88 1 0 6 55 1 1 8 56 1 0 8 57 1 0 8 58 1 0 9 59 1 0 23 75 1 6 43101 1 0 43102 1 0 43103 1 0 42 99 1 0 42100 1 0 40 97 1 6 38 93 1 1 33 89 1 1 41 98 1 0 39 94 1 0 39 95 1 0 39 96 1 0 45104 1 0 45105 1 0 45106 1 0 49107 1 0 49108 1 0 49109 1 0 34 90 1 0 34 91 1 0 34 92 1 0 25 79 1 6 24 76 1 0 24 77 1 0 24 78 1 0 10 60 1 6 22 72 1 0 22 73 1 0 22 74 1 0 11 61 1 0 11 62 1 0 11 63 1 0 15 64 1 0 15 65 1 0 16 66 1 0 16 67 1 0 16 68 1 0 18 69 1 0 18 70 1 0 18 71 1 0 M END PDB for NP0042942 (11-(3-Methylbutanoyl)-13-propanoylilikonapyrone)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 -3.051 -1.286 -0.880 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.819 -1.162 -1.757 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.605 -0.779 -0.948 0.00 0.00 C+0 HETATM 4 O UNK 0 -0.630 -0.053 0.038 0.00 0.00 O+0 HETATM 5 O UNK 0 0.510 -1.336 -1.495 0.00 0.00 O+0 HETATM 6 C UNK 0 1.700 -1.296 -0.677 0.00 0.00 C+0 HETATM 7 C UNK 0 1.639 -2.535 0.221 0.00 0.00 C+0 HETATM 8 C UNK 0 1.498 -3.861 -0.483 0.00 0.00 C+0 HETATM 9 C UNK 0 1.635 -2.375 1.563 0.00 0.00 C+0 HETATM 10 C UNK 0 1.477 -3.429 2.641 0.00 0.00 C+0 HETATM 11 C UNK 0 2.438 -3.150 3.803 0.00 0.00 C+0 HETATM 12 C UNK 0 0.034 -3.463 3.126 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.378 -2.240 3.638 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.694 -2.026 3.999 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.934 -0.608 4.453 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.057 0.347 3.275 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.624 -2.996 3.964 0.00 0.00 C+0 HETATM 18 C UNK 0 -4.075 -2.864 4.311 0.00 0.00 C+0 HETATM 19 C UNK 0 -2.196 -4.347 3.513 0.00 0.00 C+0 HETATM 20 O UNK 0 -2.986 -5.288 3.504 0.00 0.00 O+0 HETATM 21 C UNK 0 -0.790 -4.526 3.053 0.00 0.00 C+0 HETATM 22 C UNK 0 -0.468 -5.899 2.546 0.00 0.00 C+0 HETATM 23 C UNK 0 2.951 -1.223 -1.595 0.00 0.00 C+0 HETATM 24 C UNK 0 4.247 -1.633 -0.883 0.00 0.00 C+0 HETATM 25 C UNK 0 3.143 0.147 -2.325 0.00 0.00 C+0 HETATM 26 O UNK 0 1.929 0.567 -2.986 0.00 0.00 O+0 HETATM 27 C UNK 0 1.694 0.053 -4.226 0.00 0.00 C+0 HETATM 28 O UNK 0 2.419 -0.739 -4.810 0.00 0.00 O+0 HETATM 29 C UNK 0 0.421 0.653 -4.780 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.134 -0.116 -5.988 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.219 0.712 -6.681 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.706 -1.474 -5.575 0.00 0.00 C+0 HETATM 33 C UNK 0 3.714 1.340 -1.486 0.00 0.00 C+0 HETATM 34 C UNK 0 4.085 2.509 -2.420 0.00 0.00 C+0 HETATM 35 C UNK 0 2.815 1.871 -0.376 0.00 0.00 C+0 HETATM 36 O UNK 0 1.650 2.439 -0.868 0.00 0.00 O+0 HETATM 37 C UNK 0 0.770 3.108 -0.033 0.00 0.00 C+0 HETATM 38 C UNK 0 -0.320 3.849 -0.805 0.00 0.00 C+0 HETATM 39 C UNK 0 0.333 4.747 -1.866 0.00 0.00 C+0 HETATM 40 C UNK 0 -1.347 2.854 -1.401 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.063 2.229 -0.330 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.388 3.522 -2.313 0.00 0.00 C+0 HETATM 43 C UNK 0 -3.398 2.525 -2.872 0.00 0.00 C+0 HETATM 44 C UNK 0 0.899 3.099 1.306 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.025 3.722 2.308 0.00 0.00 C+0 HETATM 46 C UNK 0 2.074 2.391 1.881 0.00 0.00 C+0 HETATM 47 O UNK 0 2.221 2.289 3.096 0.00 0.00 O+0 HETATM 48 C UNK 0 3.092 1.838 0.942 0.00 0.00 C+0 HETATM 49 C UNK 0 4.323 1.307 1.613 0.00 0.00 C+0 HETATM 50 H UNK 0 -3.911 -1.610 -1.474 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.304 -0.329 -0.412 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.891 -2.015 -0.079 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.973 -0.406 -2.532 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.638 -2.127 -2.243 0.00 0.00 H+0 HETATM 55 H UNK 0 1.685 -0.402 -0.054 0.00 0.00 H+0 HETATM 56 H UNK 0 2.343 -4.037 -1.155 0.00 0.00 H+0 HETATM 57 H UNK 0 1.455 -4.712 0.200 0.00 0.00 H+0 HETATM 58 H UNK 0 0.579 -3.884 -1.076 0.00 0.00 H+0 HETATM 59 H UNK 0 1.682 -1.357 1.956 0.00 0.00 H+0 HETATM 60 H UNK 0 1.781 -4.397 2.240 0.00 0.00 H+0 HETATM 61 H UNK 0 2.254 -2.174 4.267 0.00 0.00 H+0 HETATM 62 H UNK 0 3.478 -3.159 3.456 0.00 0.00 H+0 HETATM 63 H UNK 0 2.340 -3.915 4.581 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.097 -0.290 5.088 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.824 -0.528 5.083 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.874 0.053 2.607 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.131 0.375 2.692 0.00 0.00 H+0 HETATM 68 H UNK 0 -2.260 1.362 3.631 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.391 -1.828 4.453 0.00 0.00 H+0 HETATM 70 H UNK 0 -4.700 -3.269 3.507 0.00 0.00 H+0 HETATM 71 H UNK 0 -4.297 -3.414 5.231 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.737 -6.654 3.293 0.00 0.00 H+0 HETATM 73 H UNK 0 -1.030 -6.104 1.629 0.00 0.00 H+0 HETATM 74 H UNK 0 0.590 -6.049 2.325 0.00 0.00 H+0 HETATM 75 H UNK 0 2.783 -1.955 -2.398 0.00 0.00 H+0 HETATM 76 H UNK 0 4.388 -1.082 0.050 0.00 0.00 H+0 HETATM 77 H UNK 0 5.119 -1.457 -1.523 0.00 0.00 H+0 HETATM 78 H UNK 0 4.249 -2.700 -0.638 0.00 0.00 H+0 HETATM 79 H UNK 0 3.905 -0.032 -3.099 0.00 0.00 H+0 HETATM 80 H UNK 0 0.658 1.684 -5.068 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.331 0.684 -3.985 0.00 0.00 H+0 HETATM 82 H UNK 0 0.672 -0.289 -6.712 0.00 0.00 H+0 HETATM 83 H UNK 0 -0.816 1.670 -7.026 0.00 0.00 H+0 HETATM 84 H UNK 0 -1.615 0.182 -7.554 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.054 0.920 -6.003 0.00 0.00 H+0 HETATM 86 H UNK 0 0.051 -2.097 -5.088 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.070 -2.021 -6.451 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.545 -1.357 -4.882 0.00 0.00 H+0 HETATM 89 H UNK 0 4.665 1.003 -1.065 0.00 0.00 H+0 HETATM 90 H UNK 0 4.536 3.333 -1.855 0.00 0.00 H+0 HETATM 91 H UNK 0 4.816 2.185 -3.170 0.00 0.00 H+0 HETATM 92 H UNK 0 3.214 2.904 -2.955 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.855 4.520 -0.125 0.00 0.00 H+0 HETATM 94 H UNK 0 1.156 5.330 -1.438 0.00 0.00 H+0 HETATM 95 H UNK 0 0.731 4.162 -2.703 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.388 5.465 -2.269 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.836 2.070 -1.971 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.466 1.555 0.065 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.937 4.287 -1.751 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.898 4.014 -3.159 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.105 3.038 -3.531 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.895 1.748 -3.456 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.972 2.043 -2.075 0.00 0.00 H+0 HETATM 104 H UNK 0 -0.244 3.022 3.121 0.00 0.00 H+0 HETATM 105 H UNK 0 0.434 4.617 2.739 0.00 0.00 H+0 HETATM 106 H UNK 0 -0.992 4.004 1.885 0.00 0.00 H+0 HETATM 107 H UNK 0 5.132 1.071 0.920 0.00 0.00 H+0 HETATM 108 H UNK 0 4.727 2.048 2.312 0.00 0.00 H+0 HETATM 109 H UNK 0 4.085 0.398 2.175 0.00 0.00 H+0 CONECT 1 2 50 51 52 CONECT 2 1 3 53 54 CONECT 3 5 4 2 CONECT 4 3 CONECT 5 6 3 CONECT 6 7 23 5 55 CONECT 7 6 9 8 CONECT 8 7 56 57 58 CONECT 9 10 7 59 CONECT 10 9 12 11 60 CONECT 11 10 61 62 63 CONECT 12 21 10 13 CONECT 13 12 14 CONECT 14 13 15 17 CONECT 15 14 16 64 65 CONECT 16 15 66 67 68 CONECT 17 14 19 18 CONECT 18 17 69 70 71 CONECT 19 21 17 20 CONECT 20 19 CONECT 21 22 12 19 CONECT 22 21 72 73 74 CONECT 23 25 24 6 75 CONECT 24 23 76 77 78 CONECT 25 23 33 26 79 CONECT 26 25 27 CONECT 27 28 29 26 CONECT 28 27 CONECT 29 30 27 80 81 CONECT 30 29 31 32 82 CONECT 31 30 83 84 85 CONECT 32 30 86 87 88 CONECT 33 34 35 25 89 CONECT 34 33 90 91 92 CONECT 35 48 33 36 CONECT 36 37 35 CONECT 37 38 36 44 CONECT 38 40 37 39 93 CONECT 39 38 94 95 96 CONECT 40 42 38 41 97 CONECT 41 40 98 CONECT 42 43 40 99 100 CONECT 43 42 101 102 103 CONECT 44 45 37 46 CONECT 45 44 104 105 106 CONECT 46 48 47 44 CONECT 47 46 CONECT 48 46 35 49 CONECT 49 48 107 108 109 CONECT 50 1 CONECT 51 1 CONECT 52 1 CONECT 53 2 CONECT 54 2 CONECT 55 6 CONECT 56 8 CONECT 57 8 CONECT 58 8 CONECT 59 9 CONECT 60 10 CONECT 61 11 CONECT 62 11 CONECT 63 11 CONECT 64 15 CONECT 65 15 CONECT 66 16 CONECT 67 16 CONECT 68 16 CONECT 69 18 CONECT 70 18 CONECT 71 18 CONECT 72 22 CONECT 73 22 CONECT 74 22 CONECT 75 23 CONECT 76 24 CONECT 77 24 CONECT 78 24 CONECT 79 25 CONECT 80 29 CONECT 81 29 CONECT 82 30 CONECT 83 31 CONECT 84 31 CONECT 85 31 CONECT 86 32 CONECT 87 32 CONECT 88 32 CONECT 89 33 CONECT 90 34 CONECT 91 34 CONECT 92 34 CONECT 93 38 CONECT 94 39 CONECT 95 39 CONECT 96 39 CONECT 97 40 CONECT 98 41 CONECT 99 42 CONECT 100 42 CONECT 101 43 CONECT 102 43 CONECT 103 43 CONECT 104 45 CONECT 105 45 CONECT 106 45 CONECT 107 49 CONECT 108 49 CONECT 109 49 MASTER 0 0 0 0 0 0 0 0 109 0 220 0 END SMILES for NP0042942 (11-(3-Methylbutanoyl)-13-propanoylilikonapyrone)[H]O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C1=C(C(=O)C(=C(O1)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C(=C(/[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0042942 (11-(3-Methylbutanoyl)-13-propanoylilikonapyrone)InChI=1S/C40H60O9/c1-15-30(41)23(8)38-26(11)35(45)27(12)39(49-38)29(14)40(48-33(43)18-20(4)5)28(13)37(47-32(42)17-3)22(7)19-21(6)36-25(10)34(44)24(9)31(16-2)46-36/h19-21,23,28-30,37,40-41H,15-18H2,1-14H3/b22-19+/t21-,23+,28+,29+,30+,37+,40-/m1/s1 3D Structure for NP0042942 (11-(3-Methylbutanoyl)-13-propanoylilikonapyrone) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C40H60O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 684.9110 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 684.42373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4R,5R,6E,8R)-8-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)-2-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxo-4H-pyran-2-yl}-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4R,5R,6E,8R)-8-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-2-{6-[(2S,3S)-3-hydroxypentan-2-yl]-3,5-dimethyl-4-oxopyran-2-yl}-4,6-dimethyl-5-(propanoyloxy)non-6-en-3-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@@]([H])(C1=C(C(=O)C(=C(O1)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C(=C(/[H])[C@]([H])(C1=C(C(=O)C(=C(O1)C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H60O9/c1-15-30(41)23(8)38-26(11)35(45)27(12)39(49-38)29(14)40(48-33(43)18-20(4)5)28(13)37(47-32(42)17-3)22(7)19-21(6)36-25(10)34(44)24(9)31(16-2)46-36/h19-21,23,28-30,37,40-41H,15-18H2,1-14H3/b22-19+/t21-,23+,28+,29+,30+,37+,40-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZDBVKIXZFFHSNZ-MANZRMSISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Sesquiterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Sesquiterpenoids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 30771273 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 72946416 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
|