Showing NP-Card for 3-propanoylonchidionol (NP0042939)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:28:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:20 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042939 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3-propanoylonchidionol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2S,3S)-3-(propanoyloxy)pentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl 3-methylbutanoate belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. 3-propanoylonchidionol 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 (2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2S,3S)-3-(propanoyloxy)pentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl 3-methylbutanoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042939 (3-propanoylonchidionol)Mrv1652306212102283D 110112 0 0 0 0 999 V2000 4.9333 0.3287 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.7768 2.0577 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4499 -1.4636 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -1.2756 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -2.3288 3.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -3.0405 3.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3849 -4.5352 3.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1450 -5.0547 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -2.4786 4.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0887 -3.3138 4.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 -1.0359 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -0.9564 3.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.2647 2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 0.1076 1.9409 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1025 -0.5300 2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 -0.7042 0.6633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5558 0.0211 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.7019 -1.1062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6391 -1.8963 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.2345 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3757 -0.4765 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 1.4792 -2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 1.2434 -3.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 2.2418 -4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.7604 -5.9386 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4615 1.0898 -6.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 3.4968 -4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 4.6396 -4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 3.8025 -2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 4.9374 -2.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.6929 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 3.0753 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -1.0708 -2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4797 -1.9582 -3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -1.7412 -1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8946 -3.0895 -1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -3.9926 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -3.7498 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -5.3509 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7722 -5.7382 0.7374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0627 -4.8656 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -7.2115 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.9530 -0.3058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4393 0.3419 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.4331 3.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 2.8147 3.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 1.3852 4.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 2.4163 4.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 0.0551 4.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.1013 5.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 0.8228 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 1.0836 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -0.0702 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -0.3459 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 -1.5253 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.9043 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -5.1272 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -4.7080 4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -4.8853 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -4.5671 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -6.1310 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -2.5096 5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -4.2894 5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.8149 5.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -3.4841 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 1.0968 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 0.0064 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -0.5000 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -1.5766 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -1.6719 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.6039 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 0.5744 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -0.8613 -3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.2198 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -1.3128 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 1.0447 -6.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 2.5766 -6.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 0.2308 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 1.7886 -5.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 0.7310 -7.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 5.4059 -5.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 4.3397 -5.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 5.0956 -4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.8113 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.5183 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 2.2359 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.1435 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -2.8136 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -1.3929 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -2.3474 -3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -1.7953 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -5.3714 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -6.0654 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 -5.5997 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -5.1763 2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -3.8150 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -4.9329 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -7.8533 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -7.5087 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -7.4077 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -1.5662 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 1.0667 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 0.8245 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 0.1308 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 2.8473 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 3.4394 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 3.2799 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.7882 5.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.4496 6.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -0.8636 5.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 11 49 2 0 0 0 0 49 47 1 0 0 0 0 47 45 1 0 0 0 0 20 22 1 0 0 0 0 18 33 1 0 0 0 0 33 34 1 0 0 0 0 45 13 2 0 0 0 0 16 70 1 1 0 0 0 6 5 1 0 0 0 0 18 19 1 1 0 0 0 47 48 2 0 0 0 0 20 21 1 0 0 0 0 22 31 2 0 0 0 0 8 7 1 0 0 0 0 49 50 1 0 0 0 0 9 10 1 0 0 0 0 45 46 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 22 23 1 0 0 0 0 31 29 1 0 0 0 0 29 27 1 0 0 0 0 27 24 2 0 0 0 0 24 23 1 0 0 0 0 17 16 1 0 0 0 0 29 30 2 0 0 0 0 6 9 1 0 0 0 0 24 25 1 0 0 0 0 9 11 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 16 43 1 0 0 0 0 31 32 1 0 0 0 0 43 35 1 0 0 0 0 36 37 1 0 0 0 0 35 33 1 0 0 0 0 37 39 1 0 0 0 0 13 14 1 0 0 0 0 37 38 2 0 0 0 0 43 44 1 0 0 0 0 39 40 1 0 0 0 0 14 16 1 0 0 0 0 40 41 1 0 0 0 0 35 36 1 0 0 0 0 40 42 1 0 0 0 0 7 6 1 0 0 0 0 5 3 1 0 0 0 0 18 17 1 0 0 0 0 3 4 2 0 0 0 0 20 18 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 2 1 1 0 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 6 56 1 6 0 0 0 9 62 1 1 0 0 0 14 66 1 6 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 46107 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 43101 1 1 0 0 0 35 91 1 6 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 20 72 1 1 0 0 0 33 87 1 6 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 19 71 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 6 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 M END 3D MOL for NP0042939 (3-propanoylonchidionol)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 4.9333 0.3287 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.7768 2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -1.4636 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -1.2756 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -2.3288 3.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -3.0405 3.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3849 -4.5352 3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -5.0547 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -2.4786 4.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0887 -3.3138 4.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 -1.0359 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -0.9564 3.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.2647 2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 0.1076 1.9409 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1025 -0.5300 2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 -0.7042 0.6633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5558 0.0211 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.7019 -1.1062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6391 -1.8963 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.2345 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3757 -0.4765 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 1.4792 -2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 1.2434 -3.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 2.2418 -4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.7604 -5.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 1.0898 -6.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 3.4968 -4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 4.6396 -4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 3.8025 -2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 4.9374 -2.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.6929 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 3.0753 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -1.0708 -2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4797 -1.9582 -3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -1.7412 -1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8946 -3.0895 -1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -3.9926 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -3.7498 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -5.3509 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -5.7382 0.7374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0627 -4.8656 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -7.2115 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.9530 -0.3058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4393 0.3419 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.4331 3.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 2.8147 3.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 1.3852 4.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 2.4163 4.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 0.0551 4.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.1013 5.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 0.8228 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 1.0836 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -0.0702 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -0.3459 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 -1.5253 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.9043 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -5.1272 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -4.7080 4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -4.8853 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -4.5671 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -6.1310 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -2.5096 5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -4.2894 5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.8149 5.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -3.4841 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 1.0968 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 0.0064 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -0.5000 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -1.5766 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -1.6719 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.6039 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 0.5744 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -0.8613 -3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.2198 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -1.3128 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 1.0447 -6.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 2.5766 -6.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 0.2308 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 1.7886 -5.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 0.7310 -7.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 5.4059 -5.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 4.3397 -5.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 5.0956 -4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.8113 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.5183 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 2.2359 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.1435 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -2.8136 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -1.3929 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -2.3474 -3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -1.7953 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -5.3714 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -6.0654 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 -5.5997 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -5.1763 2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -3.8150 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -4.9329 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -7.8533 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -7.5087 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -7.4077 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -1.5662 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 1.0667 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 0.8245 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 0.1308 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 2.8473 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 3.4394 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 3.2799 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.7882 5.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.4496 6.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -0.8636 5.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 11 49 2 0 49 47 1 0 47 45 1 0 20 22 1 0 18 33 1 0 33 34 1 0 45 13 2 0 16 70 1 1 6 5 1 0 18 19 1 1 47 48 2 0 20 21 1 0 22 31 2 0 8 7 1 0 49 50 1 0 9 10 1 0 45 46 1 0 12 11 1 0 14 15 1 0 22 23 1 0 31 29 1 0 29 27 1 0 27 24 2 0 24 23 1 0 17 16 1 0 29 30 2 0 6 9 1 0 24 25 1 0 9 11 1 0 25 26 1 0 27 28 1 0 16 43 1 0 31 32 1 0 43 35 1 0 36 37 1 0 35 33 1 0 37 39 1 0 13 14 1 0 37 38 2 0 43 44 1 0 39 40 1 0 14 16 1 0 40 41 1 0 35 36 1 0 40 42 1 0 7 6 1 0 5 3 1 0 18 17 1 0 3 4 2 0 20 18 1 0 3 2 1 0 12 13 1 0 2 1 1 0 8 59 1 0 8 60 1 0 8 61 1 0 7 57 1 0 7 58 1 0 6 56 1 6 9 62 1 1 14 66 1 6 10 63 1 0 10 64 1 0 10 65 1 0 50108 1 0 50109 1 0 50110 1 0 46105 1 0 46106 1 0 46107 1 0 15 67 1 0 15 68 1 0 15 69 1 0 43101 1 1 35 91 1 6 44102 1 0 44103 1 0 44104 1 0 20 72 1 1 33 87 1 6 34 88 1 0 34 89 1 0 34 90 1 0 19 71 1 0 21 73 1 0 21 74 1 0 21 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 79 1 0 26 80 1 0 28 81 1 0 28 82 1 0 28 83 1 0 32 84 1 0 32 85 1 0 32 86 1 0 39 92 1 0 39 93 1 0 40 94 1 6 41 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 42100 1 0 2 54 1 0 2 55 1 0 1 51 1 0 1 52 1 0 1 53 1 0 M END 3D SDF for NP0042939 (3-propanoylonchidionol)Mrv1652306212102283D 110112 0 0 0 0 999 V2000 4.9333 0.3287 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.7768 2.0577 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4499 -1.4636 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -1.2756 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -2.3288 3.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -3.0405 3.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3849 -4.5352 3.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1450 -5.0547 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -2.4786 4.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0887 -3.3138 4.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 -1.0359 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -0.9564 3.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.2647 2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 0.1076 1.9409 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1025 -0.5300 2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 -0.7042 0.6633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5558 0.0211 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.7019 -1.1062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6391 -1.8963 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.2345 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3757 -0.4765 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 1.4792 -2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 1.2434 -3.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 2.2418 -4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.7604 -5.9386 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4615 1.0898 -6.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 3.4968 -4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 4.6396 -4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 3.8025 -2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 4.9374 -2.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.6929 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 3.0753 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -1.0708 -2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4797 -1.9582 -3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -1.7412 -1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8946 -3.0895 -1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -3.9926 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -3.7498 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -5.3509 -0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7722 -5.7382 0.7374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0627 -4.8656 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -7.2115 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.9530 -0.3058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4393 0.3419 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.4331 3.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 2.8147 3.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 1.3852 4.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 2.4163 4.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 0.0551 4.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.1013 5.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 0.8228 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 1.0836 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -0.0702 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -0.3459 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 -1.5253 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.9043 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -5.1272 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -4.7080 4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -4.8853 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -4.5671 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -6.1310 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -2.5096 5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -4.2894 5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.8149 5.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -3.4841 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 1.0968 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 0.0064 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -0.5000 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -1.5766 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -1.6719 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.6039 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 0.5744 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -0.8613 -3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.2198 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -1.3128 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 1.0447 -6.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 2.5766 -6.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 0.2308 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 1.7886 -5.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 0.7310 -7.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 5.4059 -5.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 4.3397 -5.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 5.0956 -4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.8113 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.5183 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 2.2359 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.1435 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -2.8136 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -1.3929 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -2.3474 -3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -1.7953 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -5.3714 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -6.0654 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 -5.5997 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -5.1763 2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -3.8150 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -4.9329 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -7.8533 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -7.5087 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -7.4077 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -1.5662 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 1.0667 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 0.8245 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 0.1308 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 2.8473 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 3.4394 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 3.2799 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.7882 5.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.4496 6.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -0.8636 5.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 11 49 2 0 0 0 0 49 47 1 0 0 0 0 47 45 1 0 0 0 0 20 22 1 0 0 0 0 18 33 1 0 0 0 0 33 34 1 0 0 0 0 45 13 2 0 0 0 0 16 70 1 1 0 0 0 6 5 1 0 0 0 0 18 19 1 1 0 0 0 47 48 2 0 0 0 0 20 21 1 0 0 0 0 22 31 2 0 0 0 0 8 7 1 0 0 0 0 49 50 1 0 0 0 0 9 10 1 0 0 0 0 45 46 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 22 23 1 0 0 0 0 31 29 1 0 0 0 0 29 27 1 0 0 0 0 27 24 2 0 0 0 0 24 23 1 0 0 0 0 17 16 1 0 0 0 0 29 30 2 0 0 0 0 6 9 1 0 0 0 0 24 25 1 0 0 0 0 9 11 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 16 43 1 0 0 0 0 31 32 1 0 0 0 0 43 35 1 0 0 0 0 36 37 1 0 0 0 0 35 33 1 0 0 0 0 37 39 1 0 0 0 0 13 14 1 0 0 0 0 37 38 2 0 0 0 0 43 44 1 0 0 0 0 39 40 1 0 0 0 0 14 16 1 0 0 0 0 40 41 1 0 0 0 0 35 36 1 0 0 0 0 40 42 1 0 0 0 0 7 6 1 0 0 0 0 5 3 1 0 0 0 0 18 17 1 0 0 0 0 3 4 2 0 0 0 0 20 18 1 0 0 0 0 3 2 1 0 0 0 0 12 13 1 0 0 0 0 2 1 1 0 0 0 0 8 59 1 0 0 0 0 8 60 1 0 0 0 0 8 61 1 0 0 0 0 7 57 1 0 0 0 0 7 58 1 0 0 0 0 6 56 1 6 0 0 0 9 62 1 1 0 0 0 14 66 1 6 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 10 65 1 0 0 0 0 50108 1 0 0 0 0 50109 1 0 0 0 0 50110 1 0 0 0 0 46105 1 0 0 0 0 46106 1 0 0 0 0 46107 1 0 0 0 0 15 67 1 0 0 0 0 15 68 1 0 0 0 0 15 69 1 0 0 0 0 43101 1 1 0 0 0 35 91 1 6 0 0 0 44102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 20 72 1 1 0 0 0 33 87 1 6 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 19 71 1 0 0 0 0 21 73 1 0 0 0 0 21 74 1 0 0 0 0 21 75 1 0 0 0 0 25 76 1 0 0 0 0 25 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 26 80 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 28 83 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 32 86 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 40 94 1 6 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 42100 1 0 0 0 0 2 54 1 0 0 0 0 2 55 1 0 0 0 0 1 51 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 M END > <DATABASE_ID> NP0042939 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1(O[C@@]([H])([C@]([H])(C2=C(C(=O)C(=C(O2)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[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] > <INCHI_IDENTIFIER> InChI=1S/C40H60O10/c1-15-29-20(6)33(43)24(10)38(47-29)27(13)40(45)28(14)39(48-32(42)18-19(4)5)26(12)37(50-40)25(11)36-23(9)34(44)22(8)35(49-36)21(7)30(16-2)46-31(41)17-3/h19,21,25-28,30,37,39,45H,15-18H2,1-14H3/t21-,25-,26+,27-,28-,30-,37-,39-,40+/m0/s1 > <INCHI_KEY> MVXCAZJSLSAYPW-GKVXFRSOSA-N > <FORMULA> C40H60O10 > <MOLECULAR_WEIGHT> 700.91 > <EXACT_MASS> 700.418648132 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 110 > <JCHEM_AVERAGE_POLARIZABILITY> 77.57785823544434 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2S,3S)-3-(propanoyloxy)pentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl 3-methylbutanoate > <ALOGPS_LOGP> 5.87 > <JCHEM_LOGP> 8.105105761666668 > <ALOGPS_LOGS> -5.54 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.445491816989573 > <JCHEM_PKA_STRONGEST_BASIC> -4.27409736846818 > <JCHEM_POLAR_SURFACE_AREA> 134.66000000000003 > <JCHEM_REFRACTIVITY> 194.66660000000007 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.02e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2S,3S)-3-(propanoyloxy)pentan-2-yl]pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl 3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042939 (3-propanoylonchidionol)RDKit 3D 110112 0 0 0 0 0 0 0 0999 V2000 4.9333 0.3287 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7898 -0.7768 2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 -1.4636 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -1.2756 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 -2.3288 3.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -3.0405 3.1104 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3849 -4.5352 3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -5.0547 2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3057 -2.4786 4.3558 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0887 -3.3138 4.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8753 -1.0359 4.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 -0.9564 3.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 0.2647 2.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 0.1076 1.9409 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1025 -0.5300 2.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 -0.7042 0.6633 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5558 0.0211 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -0.7019 -1.1062 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6391 -1.8963 -0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 0.2345 -1.5962 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3757 -0.4765 -2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 1.4792 -2.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 1.2434 -3.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0829 2.2418 -4.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1086 1.7604 -5.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 1.0898 -6.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 3.4968 -4.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 4.6396 -4.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1262 3.8025 -2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 4.9374 -2.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.6929 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7797 3.0753 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -1.0708 -2.1721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4797 -1.9582 -3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -1.7412 -1.5251 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8946 -3.0895 -1.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9071 -3.9926 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0883 -3.7498 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -5.3509 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -5.7382 0.7374 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0627 -4.8656 1.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4501 -7.2115 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7521 -0.9530 -0.3058 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4393 0.3419 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.4331 3.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 2.8147 3.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 1.3852 4.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 2.4163 4.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 0.0551 4.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 0.1013 5.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 0.8228 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1489 1.0836 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 -0.0702 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8882 -0.3459 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5748 -1.5253 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 -2.9043 2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 -5.1272 3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -4.7080 4.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -4.8853 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1192 -4.5671 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 -6.1310 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9996 -2.5096 5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -4.2894 5.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.8149 5.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -3.4841 3.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2797 1.0968 1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2814 0.0064 3.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0381 -0.5000 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -1.5766 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1767 -1.6719 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 -1.6039 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7554 0.5744 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 -0.8613 -3.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 0.2198 -2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7863 -1.3128 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 1.0447 -6.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 2.5766 -6.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 0.2308 -5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 1.7886 -5.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5666 0.7310 -7.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 5.4059 -5.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 4.3397 -5.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 5.0956 -4.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5853 3.8113 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.5183 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0297 2.2359 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3728 -0.1435 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -2.8136 -2.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1483 -1.3929 -4.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3121 -2.3474 -3.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -1.7953 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 -5.3714 -0.8139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7761 -6.0654 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8539 -5.5997 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -5.1763 2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -3.8150 1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 -4.9329 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -7.8533 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -7.5087 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 -7.4077 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5016 -1.5662 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 1.0667 -1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9629 0.8245 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 0.1308 -1.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 2.8473 2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 3.4394 2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 3.2799 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4037 0.7882 5.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.4496 6.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -0.8636 5.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 11 49 2 0 49 47 1 0 47 45 1 0 20 22 1 0 18 33 1 0 33 34 1 0 45 13 2 0 16 70 1 1 6 5 1 0 18 19 1 1 47 48 2 0 20 21 1 0 22 31 2 0 8 7 1 0 49 50 1 0 9 10 1 0 45 46 1 0 12 11 1 0 14 15 1 0 22 23 1 0 31 29 1 0 29 27 1 0 27 24 2 0 24 23 1 0 17 16 1 0 29 30 2 0 6 9 1 0 24 25 1 0 9 11 1 0 25 26 1 0 27 28 1 0 16 43 1 0 31 32 1 0 43 35 1 0 36 37 1 0 35 33 1 0 37 39 1 0 13 14 1 0 37 38 2 0 43 44 1 0 39 40 1 0 14 16 1 0 40 41 1 0 35 36 1 0 40 42 1 0 7 6 1 0 5 3 1 0 18 17 1 0 3 4 2 0 20 18 1 0 3 2 1 0 12 13 1 0 2 1 1 0 8 59 1 0 8 60 1 0 8 61 1 0 7 57 1 0 7 58 1 0 6 56 1 6 9 62 1 1 14 66 1 6 10 63 1 0 10 64 1 0 10 65 1 0 50108 1 0 50109 1 0 50110 1 0 46105 1 0 46106 1 0 46107 1 0 15 67 1 0 15 68 1 0 15 69 1 0 43101 1 1 35 91 1 6 44102 1 0 44103 1 0 44104 1 0 20 72 1 1 33 87 1 6 34 88 1 0 34 89 1 0 34 90 1 0 19 71 1 0 21 73 1 0 21 74 1 0 21 75 1 0 25 76 1 0 25 77 1 0 26 78 1 0 26 79 1 0 26 80 1 0 28 81 1 0 28 82 1 0 28 83 1 0 32 84 1 0 32 85 1 0 32 86 1 0 39 92 1 0 39 93 1 0 40 94 1 6 41 95 1 0 41 96 1 0 41 97 1 0 42 98 1 0 42 99 1 0 42100 1 0 2 54 1 0 2 55 1 0 1 51 1 0 1 52 1 0 1 53 1 0 M END PDB for NP0042939 (3-propanoylonchidionol)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 4.933 0.329 1.026 0.00 0.00 C+0 HETATM 2 C UNK 0 4.790 -0.777 2.058 0.00 0.00 C+0 HETATM 3 C UNK 0 3.450 -1.464 1.959 0.00 0.00 C+0 HETATM 4 O UNK 0 2.627 -1.276 1.075 0.00 0.00 O+0 HETATM 5 O UNK 0 3.306 -2.329 3.000 0.00 0.00 O+0 HETATM 6 C UNK 0 2.045 -3.041 3.110 0.00 0.00 C+0 HETATM 7 C UNK 0 2.385 -4.535 3.229 0.00 0.00 C+0 HETATM 8 C UNK 0 3.145 -5.055 2.014 0.00 0.00 C+0 HETATM 9 C UNK 0 1.306 -2.479 4.356 0.00 0.00 C+0 HETATM 10 C UNK 0 0.089 -3.314 4.775 0.00 0.00 C+0 HETATM 11 C UNK 0 0.875 -1.036 4.101 0.00 0.00 C+0 HETATM 12 O UNK 0 -0.203 -0.956 3.236 0.00 0.00 O+0 HETATM 13 C UNK 0 -0.752 0.265 2.879 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.950 0.108 1.941 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.103 -0.530 2.728 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.579 -0.704 0.663 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.556 0.021 -0.033 0.00 0.00 O+0 HETATM 18 C UNK 0 0.078 -0.702 -1.106 0.00 0.00 C+0 HETATM 19 O UNK 0 0.639 -1.896 -0.567 0.00 0.00 O+0 HETATM 20 C UNK 0 1.247 0.235 -1.596 0.00 0.00 C+0 HETATM 21 C UNK 0 2.376 -0.477 -2.364 0.00 0.00 C+0 HETATM 22 C UNK 0 0.770 1.479 -2.344 0.00 0.00 C+0 HETATM 23 O UNK 0 0.555 1.243 -3.692 0.00 0.00 O+0 HETATM 24 C UNK 0 0.083 2.242 -4.523 0.00 0.00 C+0 HETATM 25 C UNK 0 -0.109 1.760 -5.939 0.00 0.00 C+0 HETATM 26 C UNK 0 -1.462 1.090 -6.124 0.00 0.00 C+0 HETATM 27 C UNK 0 -0.144 3.497 -4.098 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.668 4.640 -4.912 0.00 0.00 C+0 HETATM 29 C UNK 0 0.126 3.803 -2.668 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.034 4.937 -2.227 0.00 0.00 O+0 HETATM 31 C UNK 0 0.589 2.693 -1.788 0.00 0.00 C+0 HETATM 32 C UNK 0 0.780 3.075 -0.352 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.996 -1.071 -2.172 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.480 -1.958 -3.311 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.235 -1.741 -1.525 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.895 -3.090 -1.132 0.00 0.00 O+0 HETATM 37 C UNK 0 -2.907 -3.993 -1.073 0.00 0.00 C+0 HETATM 38 O UNK 0 -4.088 -3.750 -1.277 0.00 0.00 O+0 HETATM 39 C UNK 0 -2.373 -5.351 -0.690 0.00 0.00 C+0 HETATM 40 C UNK 0 -2.772 -5.738 0.737 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.063 -4.866 1.774 0.00 0.00 C+0 HETATM 42 C UNK 0 -2.450 -7.212 0.990 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.752 -0.953 -0.306 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.439 0.342 -0.762 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.272 1.433 3.346 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.781 2.815 3.065 0.00 0.00 C+0 HETATM 47 C UNK 0 0.899 1.385 4.265 0.00 0.00 C+0 HETATM 48 O UNK 0 1.391 2.416 4.716 0.00 0.00 O+0 HETATM 49 C UNK 0 1.458 0.055 4.630 0.00 0.00 C+0 HETATM 50 C UNK 0 2.645 0.101 5.544 0.00 0.00 C+0 HETATM 51 H UNK 0 5.904 0.823 1.129 0.00 0.00 H+0 HETATM 52 H UNK 0 4.149 1.084 1.147 0.00 0.00 H+0 HETATM 53 H UNK 0 4.858 -0.070 0.009 0.00 0.00 H+0 HETATM 54 H UNK 0 4.888 -0.346 3.060 0.00 0.00 H+0 HETATM 55 H UNK 0 5.575 -1.525 1.910 0.00 0.00 H+0 HETATM 56 H UNK 0 1.425 -2.904 2.215 0.00 0.00 H+0 HETATM 57 H UNK 0 1.470 -5.127 3.333 0.00 0.00 H+0 HETATM 58 H UNK 0 3.000 -4.708 4.120 0.00 0.00 H+0 HETATM 59 H UNK 0 2.575 -4.885 1.095 0.00 0.00 H+0 HETATM 60 H UNK 0 4.119 -4.567 1.911 0.00 0.00 H+0 HETATM 61 H UNK 0 3.319 -6.131 2.112 0.00 0.00 H+0 HETATM 62 H UNK 0 2.000 -2.510 5.202 0.00 0.00 H+0 HETATM 63 H UNK 0 0.396 -4.289 5.165 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.475 -2.815 5.572 0.00 0.00 H+0 HETATM 65 H UNK 0 -0.592 -3.484 3.935 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.280 1.097 1.615 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.281 0.006 3.667 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.038 -0.500 2.162 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.891 -1.577 2.974 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.177 -1.672 0.989 0.00 0.00 H+0 HETATM 71 H UNK 0 1.357 -1.604 0.036 0.00 0.00 H+0 HETATM 72 H UNK 0 1.755 0.574 -0.685 0.00 0.00 H+0 HETATM 73 H UNK 0 2.063 -0.861 -3.336 0.00 0.00 H+0 HETATM 74 H UNK 0 3.203 0.220 -2.548 0.00 0.00 H+0 HETATM 75 H UNK 0 2.786 -1.313 -1.790 0.00 0.00 H+0 HETATM 76 H UNK 0 0.686 1.045 -6.185 0.00 0.00 H+0 HETATM 77 H UNK 0 0.001 2.577 -6.660 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.576 0.231 -5.455 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.281 1.789 -5.925 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.567 0.731 -7.153 0.00 0.00 H+0 HETATM 81 H UNK 0 0.105 5.406 -5.032 0.00 0.00 H+0 HETATM 82 H UNK 0 -1.000 4.340 -5.909 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.534 5.096 -4.420 0.00 0.00 H+0 HETATM 84 H UNK 0 1.585 3.811 -0.259 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.140 3.518 0.046 0.00 0.00 H+0 HETATM 86 H UNK 0 1.030 2.236 0.299 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.373 -0.144 -2.619 0.00 0.00 H+0 HETATM 88 H UNK 0 0.094 -2.814 -2.941 0.00 0.00 H+0 HETATM 89 H UNK 0 0.148 -1.393 -4.002 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.312 -2.347 -3.908 0.00 0.00 H+0 HETATM 91 H UNK 0 -3.022 -1.795 -2.290 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.283 -5.371 -0.814 0.00 0.00 H+0 HETATM 93 H UNK 0 -2.776 -6.065 -1.419 0.00 0.00 H+0 HETATM 94 H UNK 0 -3.854 -5.600 0.861 0.00 0.00 H+0 HETATM 95 H UNK 0 -2.329 -5.176 2.790 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.349 -3.815 1.668 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.974 -4.933 1.674 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.983 -7.853 0.280 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.752 -7.509 2.000 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.377 -7.408 0.886 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.502 -1.566 0.208 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.730 1.067 -1.173 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.963 0.825 0.069 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.190 0.131 -1.531 0.00 0.00 H+0 HETATM 105 H UNK 0 -1.606 2.847 2.351 0.00 0.00 H+0 HETATM 106 H UNK 0 0.020 3.439 2.654 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.138 3.280 3.990 0.00 0.00 H+0 HETATM 108 H UNK 0 3.404 0.788 5.152 0.00 0.00 H+0 HETATM 109 H UNK 0 2.345 0.450 6.538 0.00 0.00 H+0 HETATM 110 H UNK 0 3.141 -0.864 5.665 0.00 0.00 H+0 CONECT 1 2 51 52 53 CONECT 2 3 1 54 55 CONECT 3 5 4 2 CONECT 4 3 CONECT 5 6 3 CONECT 6 5 9 7 56 CONECT 7 8 6 57 58 CONECT 8 7 59 60 61 CONECT 9 10 6 11 62 CONECT 10 9 63 64 65 CONECT 11 49 12 9 CONECT 12 11 13 CONECT 13 45 14 12 CONECT 14 15 13 16 66 CONECT 15 14 67 68 69 CONECT 16 70 17 43 14 CONECT 17 16 18 CONECT 18 33 19 17 20 CONECT 19 18 71 CONECT 20 22 21 18 72 CONECT 21 20 73 74 75 CONECT 22 20 31 23 CONECT 23 22 24 CONECT 24 27 23 25 CONECT 25 24 26 76 77 CONECT 26 25 78 79 80 CONECT 27 29 24 28 CONECT 28 27 81 82 83 CONECT 29 31 27 30 CONECT 30 29 CONECT 31 22 29 32 CONECT 32 31 84 85 86 CONECT 33 18 34 35 87 CONECT 34 33 88 89 90 CONECT 35 43 33 36 91 CONECT 36 37 35 CONECT 37 36 39 38 CONECT 38 37 CONECT 39 37 40 92 93 CONECT 40 39 41 42 94 CONECT 41 40 95 96 97 CONECT 42 40 98 99 100 CONECT 43 16 35 44 101 CONECT 44 43 102 103 104 CONECT 45 47 13 46 CONECT 46 45 105 106 107 CONECT 47 49 45 48 CONECT 48 47 CONECT 49 11 47 50 CONECT 50 49 108 109 110 CONECT 51 1 CONECT 52 1 CONECT 53 1 CONECT 54 2 CONECT 55 2 CONECT 56 6 CONECT 57 7 CONECT 58 7 CONECT 59 8 CONECT 60 8 CONECT 61 8 CONECT 62 9 CONECT 63 10 CONECT 64 10 CONECT 65 10 CONECT 66 14 CONECT 67 15 CONECT 68 15 CONECT 69 15 CONECT 70 16 CONECT 71 19 CONECT 72 20 CONECT 73 21 CONECT 74 21 CONECT 75 21 CONECT 76 25 CONECT 77 25 CONECT 78 26 CONECT 79 26 CONECT 80 26 CONECT 81 28 CONECT 82 28 CONECT 83 28 CONECT 84 32 CONECT 85 32 CONECT 86 32 CONECT 87 33 CONECT 88 34 CONECT 89 34 CONECT 90 34 CONECT 91 35 CONECT 92 39 CONECT 93 39 CONECT 94 40 CONECT 95 41 CONECT 96 41 CONECT 97 41 CONECT 98 42 CONECT 99 42 CONECT 100 42 CONECT 101 43 CONECT 102 44 CONECT 103 44 CONECT 104 44 CONECT 105 46 CONECT 106 46 CONECT 107 46 CONECT 108 50 CONECT 109 50 CONECT 110 50 MASTER 0 0 0 0 0 0 0 0 110 0 224 0 END SMILES for NP0042939 (3-propanoylonchidionol)[H]O[C@@]1(O[C@@]([H])([C@]([H])(C2=C(C(=O)C(=C(O2)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[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] INCHI for NP0042939 (3-propanoylonchidionol)InChI=1S/C40H60O10/c1-15-29-20(6)33(43)24(10)38(47-29)27(13)40(45)28(14)39(48-32(42)18-19(4)5)26(12)37(50-40)25(11)36-23(9)34(44)22(8)35(49-36)21(7)30(16-2)46-31(41)17-3/h19,21,25-28,30,37,39,45H,15-18H2,1-14H3/t21-,25-,26+,27-,28-,30-,37-,39-,40+/m0/s1 3D Structure for NP0042939 (3-propanoylonchidionol) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C40H60O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 700.9100 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 700.41865 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2S,3S)-3-(propanoyloxy)pentan-2-yl]-4H-pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxo-4H-pyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6R)-6-[(1R)-1-{3,5-dimethyl-4-oxo-6-[(2S,3S)-3-(propanoyloxy)pentan-2-yl]pyran-2-yl}ethyl]-2-[(1S)-1-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)ethyl]-2-hydroxy-3,5-dimethyloxan-4-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1(O[C@@]([H])([C@]([H])(C2=C(C(=O)C(=C(O2)[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])[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] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C40H60O10/c1-15-29-20(6)33(43)24(10)38(47-29)27(13)40(45)28(14)39(48-32(42)18-19(4)5)26(12)37(50-40)25(11)36-23(9)34(44)22(8)35(49-36)21(7)30(16-2)46-31(41)17-3/h19,21,25-28,30,37,39,45H,15-18H2,1-14H3/t21-,25-,26+,27-,28-,30-,37-,39-,40+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | MVXCAZJSLSAYPW-GKVXFRSOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Pyrans | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Pyranones and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Pyranones and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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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 | 30771269 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 72946237 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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