Showing NP-Card for 7-Hydroxysordarin (NP0004012)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2020-12-09 01:31:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 16:47:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0004012 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 7-Hydroxysordarin | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 7-Hydroxysordarin is found in Streptomyces and Streptomyces fradiae C1281. It was first documented in 2001 (PMID: 11827037). Based on a literature review very few articles have been published on (4S,5S,8R)-2-{[(3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl)oxy]methyl}-9-formyl-5-hydroxy-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1-carboxylic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0004012 (7-Hydroxysordarin)Mrv1652307012117493D 76 80 0 0 0 0 999 V2000 7.7691 -0.0970 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 0.6554 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 -0.0407 0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6755 -0.2797 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 -1.4835 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -0.6559 -0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 0.4341 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4454 -0.0460 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.4545 -0.5913 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8893 -0.1219 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9240 -1.5769 0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0914 -2.1146 0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3058 -1.3983 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4159 -2.1206 0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9252 -3.5746 0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4522 -3.5358 0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2071 -3.9919 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 -4.3644 1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 0.0586 0.4814 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4817 0.7221 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 0.4898 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 0.3821 1.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0565 0.4989 1.4680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8808 1.9052 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 1.9979 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 3.3168 -0.6314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3447 4.4336 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 3.6546 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 0.6087 -0.4711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3697 0.3761 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -0.3424 -2.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 0.9120 -2.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.2708 0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6911 2.5168 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 0.5561 1.1114 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2499 -0.3606 2.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6984 0.4463 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 -0.3649 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7864 -1.0554 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.0648 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 0.6056 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -1.2195 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 -2.0142 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -2.2005 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 1.0936 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 0.0498 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 1.5551 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 -1.9254 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -1.9598 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -1.9891 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 -1.5783 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -2.0948 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -1.7938 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -3.9745 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 -4.1785 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -3.4063 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -4.0087 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -5.0396 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -4.2186 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 1.4097 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 1.3814 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -0.2998 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 0.1608 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 2.6697 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 3.4108 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 4.3547 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 4.4272 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 5.3886 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 3.1736 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 4.7680 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 3.5404 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 1.5929 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 1.4348 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 2.5397 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 1.3315 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.0873 2.5793 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 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 7 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 3 1 0 0 0 0 23 10 1 0 0 0 0 29 10 1 0 0 0 0 16 12 1 0 0 0 0 29 19 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 1 0 0 0 4 41 1 6 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 1 0 0 0 13 51 1 6 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 20 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 1 0 0 0 24 64 1 0 0 0 0 26 65 1 6 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 1 0 0 0 34 74 1 0 0 0 0 35 75 1 1 0 0 0 36 76 1 0 0 0 0 M END 3D MOL for NP0004012 (7-Hydroxysordarin)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 7.7691 -0.0970 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 0.6554 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 -0.0407 0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6755 -0.2797 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 -1.4835 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -0.6559 -0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 0.4341 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4454 -0.0460 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.4545 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.1219 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9240 -1.5769 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 -2.1146 0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3058 -1.3983 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4159 -2.1206 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -3.5746 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 -3.5358 0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2071 -3.9919 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 -4.3644 1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 0.0586 0.4814 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4817 0.7221 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 0.4898 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 0.3821 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 0.4989 1.4680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8808 1.9052 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 1.9979 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 3.3168 -0.6314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3447 4.4336 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 3.6546 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 0.6087 -0.4711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3697 0.3761 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -0.3424 -2.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 0.9120 -2.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.2708 0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6911 2.5168 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 0.5561 1.1114 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2499 -0.3606 2.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6984 0.4463 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 -0.3649 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7864 -1.0554 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.0648 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 0.6056 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -1.2195 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 -2.0142 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -2.2005 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 1.0936 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 0.0498 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 1.5551 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 -1.9254 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -1.9598 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -1.9891 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 -1.5783 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -2.0948 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -1.7938 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -3.9745 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 -4.1785 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -3.4063 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -4.0087 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -5.0396 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -4.2186 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 1.4097 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 1.3814 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -0.2998 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 0.1608 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 2.6697 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 3.4108 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 4.3547 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 4.4272 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 5.3886 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 3.1736 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 4.7680 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 3.5404 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 1.5929 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 1.4348 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 2.5397 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 1.3315 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.0873 2.5793 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 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 1 13 19 1 0 19 20 1 1 20 21 2 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 1 0 25 29 1 0 29 30 1 6 30 31 2 0 30 32 1 0 7 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 3 1 0 23 10 1 0 29 10 1 0 16 12 1 0 29 19 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 1 4 41 1 6 5 42 1 0 5 43 1 0 5 44 1 0 7 45 1 6 9 46 1 0 9 47 1 0 11 48 1 0 11 49 1 0 12 50 1 1 13 51 1 6 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 20 60 1 0 22 61 1 0 22 62 1 0 23 63 1 1 24 64 1 0 26 65 1 6 27 66 1 0 27 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 32 72 1 0 33 73 1 1 34 74 1 0 35 75 1 1 36 76 1 0 M END 3D SDF for NP0004012 (7-Hydroxysordarin)Mrv1652307012117493D 76 80 0 0 0 0 999 V2000 7.7691 -0.0970 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 0.6554 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 -0.0407 0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6755 -0.2797 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 -1.4835 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -0.6559 -0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 0.4341 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4454 -0.0460 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.4545 -0.5913 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8893 -0.1219 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9240 -1.5769 0.0401 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0914 -2.1146 0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3058 -1.3983 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4159 -2.1206 0.8763 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9252 -3.5746 0.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4522 -3.5358 0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2071 -3.9919 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 -4.3644 1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 0.0586 0.4814 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4817 0.7221 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 0.4898 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 0.3821 1.8202 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0565 0.4989 1.4680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8808 1.9052 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 1.9979 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 3.3168 -0.6314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3447 4.4336 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 3.6546 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 0.6087 -0.4711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3697 0.3761 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -0.3424 -2.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 0.9120 -2.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.2708 0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6911 2.5168 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 0.5561 1.1114 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2499 -0.3606 2.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6984 0.4463 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 -0.3649 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7864 -1.0554 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.0648 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 0.6056 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -1.2195 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 -2.0142 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -2.2005 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 1.0936 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 0.0498 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 1.5551 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 -1.9254 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -1.9598 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -1.9891 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 -1.5783 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -2.0948 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -1.7938 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -3.9745 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 -4.1785 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -3.4063 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -4.0087 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -5.0396 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -4.2186 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 1.4097 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 1.3814 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -0.2998 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 0.1608 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 2.6697 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 3.4108 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 4.3547 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 4.4272 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 5.3886 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 3.1736 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 4.7680 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 3.5404 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 1.5929 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 1.4348 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 2.5397 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 1.3315 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.0873 2.5793 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 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 9 1 6 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 1 0 0 0 13 19 1 0 0 0 0 19 20 1 1 0 0 0 20 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 25 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 7 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 3 1 0 0 0 0 23 10 1 0 0 0 0 29 10 1 0 0 0 0 16 12 1 0 0 0 0 29 19 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 3 40 1 1 0 0 0 4 41 1 6 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 7 45 1 6 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 1 0 0 0 13 51 1 6 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 20 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 1 0 0 0 24 64 1 0 0 0 0 26 65 1 6 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 32 72 1 0 0 0 0 33 73 1 1 0 0 0 34 74 1 0 0 0 0 35 75 1 1 0 0 0 36 76 1 0 0 0 0 M END > <DATABASE_ID> NP0004012 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@@]12C(=C([H])[C@@]3([H])C([H])([H])[C@]1(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]23C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H40O9/c1-13(2)17-8-15-9-25(11-28)16-6-7-24(4,33)18(16)10-26(15,27(17,25)23(31)32)12-35-22-20(30)19(29)21(34-5)14(3)36-22/h8,11,13-16,18-22,29-30,33H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15+,16-,18+,19-,20-,21-,22-,24+,25+,26+,27+/m1/s1 > <INCHI_KEY> VTZCORDCVUYHLD-GFAPJDGKSA-N > <FORMULA> C27H40O9 > <MOLECULAR_WEIGHT> 508.608 > <EXACT_MASS> 508.267232868 > <JCHEM_ACCEPTOR_COUNT> 9 > <JCHEM_ATOM_COUNT> 76 > <JCHEM_AVERAGE_POLARIZABILITY> 53.747579653239384 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,4S,5S,8R,9S,11R)-2-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-5-hydroxy-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid > <ALOGPS_LOGP> 1.45 > <JCHEM_LOGP> 0.7910967463333327 > <ALOGPS_LOGS> -3.00 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 12.278874515345807 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.11351363318535 > <JCHEM_PKA_STRONGEST_BASIC> -0.7675732728764683 > <JCHEM_POLAR_SURFACE_AREA> 142.75 > <JCHEM_REFRACTIVITY> 128.20069999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.13e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,4S,5S,8R,9S,11R)-2-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-5-hydroxy-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0004012 (7-Hydroxysordarin)RDKit 3D 76 80 0 0 0 0 0 0 0 0999 V2000 7.7691 -0.0970 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 0.6554 -0.1866 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 -0.0407 0.0312 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6755 -0.2797 -1.2271 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2877 -1.4835 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -0.6559 -0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 0.4341 -0.4223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4454 -0.0460 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 0.4545 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 -0.1219 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9240 -1.5769 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 -2.1146 0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3058 -1.3983 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4159 -2.1206 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9252 -3.5746 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 -3.5358 0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2071 -3.9919 -0.8774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7738 -4.3644 1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 0.0586 0.4814 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4817 0.7221 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1973 0.4898 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 0.3821 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 0.4989 1.4680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8808 1.9052 0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 1.9979 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 3.3168 -0.6314 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3447 4.4336 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 3.6546 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 0.6087 -0.4711 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3697 0.3761 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -0.3424 -2.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4514 0.9120 -2.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3881 1.2708 0.5856 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6911 2.5168 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 0.5561 1.1114 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2499 -0.3606 2.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6984 0.4463 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 -0.3649 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7864 -1.0554 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.0648 0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 0.6056 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2287 -1.2195 -2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 -2.0142 -2.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 -2.2005 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 1.0936 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4262 0.0498 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 1.5551 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0091 -1.9254 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -1.9598 0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9303 -1.9891 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 -1.5783 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3198 -2.0948 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6684 -1.7938 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 -3.9745 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 -4.1785 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -3.4063 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 -4.0087 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5737 -5.0396 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -4.2186 2.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8129 1.4097 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9463 1.3814 2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7614 -0.2998 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 0.1608 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 2.6697 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 3.4108 -1.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 4.3547 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 4.4272 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 5.3886 -0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 3.1736 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6809 4.7680 -0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 3.5404 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 1.5929 -3.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 1.4348 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6064 2.5397 -0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 1.3315 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4511 -0.0873 2.5793 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 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 1 13 19 1 0 19 20 1 1 20 21 2 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 1 0 25 29 1 0 29 30 1 6 30 31 2 0 30 32 1 0 7 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 3 1 0 23 10 1 0 29 10 1 0 16 12 1 0 29 19 1 0 1 37 1 0 1 38 1 0 1 39 1 0 3 40 1 1 4 41 1 6 5 42 1 0 5 43 1 0 5 44 1 0 7 45 1 6 9 46 1 0 9 47 1 0 11 48 1 0 11 49 1 0 12 50 1 1 13 51 1 6 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 17 56 1 0 17 57 1 0 17 58 1 0 18 59 1 0 20 60 1 0 22 61 1 0 22 62 1 0 23 63 1 1 24 64 1 0 26 65 1 6 27 66 1 0 27 67 1 0 27 68 1 0 28 69 1 0 28 70 1 0 28 71 1 0 32 72 1 0 33 73 1 1 34 74 1 0 35 75 1 1 36 76 1 0 M END PDB for NP0004012 (7-Hydroxysordarin)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 7.769 -0.097 0.108 0.00 0.00 C+0 HETATM 2 O UNK 0 6.635 0.655 -0.187 0.00 0.00 O+0 HETATM 3 C UNK 0 5.465 -0.041 0.031 0.00 0.00 C+0 HETATM 4 C UNK 0 4.676 -0.280 -1.227 0.00 0.00 C+0 HETATM 5 C UNK 0 5.288 -1.484 -1.933 0.00 0.00 C+0 HETATM 6 O UNK 0 3.386 -0.656 -0.855 0.00 0.00 O+0 HETATM 7 C UNK 0 2.635 0.434 -0.422 0.00 0.00 C+0 HETATM 8 O UNK 0 1.445 -0.046 0.118 0.00 0.00 O+0 HETATM 9 C UNK 0 0.340 0.455 -0.591 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.889 -0.122 0.068 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.924 -1.577 0.040 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.091 -2.115 0.789 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.306 -1.398 0.234 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.416 -2.121 0.876 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.925 -3.575 0.853 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.452 -3.536 0.522 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.207 -3.992 -0.877 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.774 -4.364 1.414 0.00 0.00 O+0 HETATM 19 C UNK 0 -3.180 0.059 0.481 0.00 0.00 C+0 HETATM 20 C UNK 0 -4.482 0.722 0.365 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.197 0.490 -0.588 0.00 0.00 O+0 HETATM 22 C UNK 0 -2.501 0.382 1.820 0.00 0.00 C+0 HETATM 23 C UNK 0 -1.056 0.499 1.468 0.00 0.00 C+0 HETATM 24 C UNK 0 -0.881 1.905 0.995 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.726 1.998 -0.066 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.075 3.317 -0.631 0.00 0.00 C+0 HETATM 27 C UNK 0 -1.345 4.434 0.096 0.00 0.00 C+0 HETATM 28 C UNK 0 -3.545 3.655 -0.529 0.00 0.00 C+0 HETATM 29 C UNK 0 -2.123 0.609 -0.471 0.00 0.00 C+0 HETATM 30 C UNK 0 -2.370 0.376 -1.859 0.00 0.00 C+0 HETATM 31 O UNK 0 -1.609 -0.342 -2.602 0.00 0.00 O+0 HETATM 32 O UNK 0 -3.451 0.912 -2.498 0.00 0.00 O+0 HETATM 33 C UNK 0 3.388 1.271 0.586 0.00 0.00 C+0 HETATM 34 O UNK 0 3.691 2.517 0.067 0.00 0.00 O+0 HETATM 35 C UNK 0 4.612 0.556 1.111 0.00 0.00 C+0 HETATM 36 O UNK 0 4.250 -0.361 2.095 0.00 0.00 O+0 HETATM 37 H UNK 0 8.698 0.446 -0.062 0.00 0.00 H+0 HETATM 38 H UNK 0 7.712 -0.365 1.186 0.00 0.00 H+0 HETATM 39 H UNK 0 7.786 -1.055 -0.468 0.00 0.00 H+0 HETATM 40 H UNK 0 5.766 -1.065 0.402 0.00 0.00 H+0 HETATM 41 H UNK 0 4.663 0.606 -1.897 0.00 0.00 H+0 HETATM 42 H UNK 0 6.229 -1.220 -2.451 0.00 0.00 H+0 HETATM 43 H UNK 0 4.565 -2.014 -2.562 0.00 0.00 H+0 HETATM 44 H UNK 0 5.577 -2.200 -1.117 0.00 0.00 H+0 HETATM 45 H UNK 0 2.378 1.094 -1.284 0.00 0.00 H+0 HETATM 46 H UNK 0 0.426 0.050 -1.597 0.00 0.00 H+0 HETATM 47 H UNK 0 0.326 1.555 -0.628 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.009 -1.925 -1.009 0.00 0.00 H+0 HETATM 49 H UNK 0 0.052 -1.960 0.398 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.930 -1.989 1.853 0.00 0.00 H+0 HETATM 51 H UNK 0 -3.326 -1.578 -0.856 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.320 -2.095 0.228 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.668 -1.794 1.902 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.100 -3.974 1.887 0.00 0.00 H+0 HETATM 55 H UNK 0 -4.465 -4.178 0.123 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.815 -3.406 -1.601 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.142 -4.009 -1.120 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.574 -5.040 -0.958 0.00 0.00 H+0 HETATM 59 H UNK 0 -2.218 -4.219 2.302 0.00 0.00 H+0 HETATM 60 H UNK 0 -4.813 1.410 1.108 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.946 1.381 2.110 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.761 -0.300 2.614 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.343 0.161 2.178 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.241 2.670 1.392 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.743 3.411 -1.698 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.250 4.355 -0.003 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.698 4.427 1.145 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.740 5.389 -0.342 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.181 3.174 -1.282 0.00 0.00 H+0 HETATM 70 H UNK 0 -3.681 4.768 -0.715 0.00 0.00 H+0 HETATM 71 H UNK 0 -3.907 3.540 0.523 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.358 1.593 -3.255 0.00 0.00 H+0 HETATM 73 H UNK 0 2.713 1.435 1.450 0.00 0.00 H+0 HETATM 74 H UNK 0 3.606 2.540 -0.906 0.00 0.00 H+0 HETATM 75 H UNK 0 5.229 1.331 1.625 0.00 0.00 H+0 HETATM 76 H UNK 0 3.451 -0.087 2.579 0.00 0.00 H+0 CONECT 1 2 37 38 39 CONECT 2 1 3 CONECT 3 2 4 35 40 CONECT 4 3 5 6 41 CONECT 5 4 42 43 44 CONECT 6 4 7 CONECT 7 6 8 33 45 CONECT 8 7 9 CONECT 9 8 10 46 47 CONECT 10 9 11 23 29 CONECT 11 10 12 48 49 CONECT 12 11 13 16 50 CONECT 13 12 14 19 51 CONECT 14 13 15 52 53 CONECT 15 14 16 54 55 CONECT 16 15 17 18 12 CONECT 17 16 56 57 58 CONECT 18 16 59 CONECT 19 13 20 22 29 CONECT 20 19 21 60 CONECT 21 20 CONECT 22 19 23 61 62 CONECT 23 22 24 10 63 CONECT 24 23 25 64 CONECT 25 24 26 29 CONECT 26 25 27 28 65 CONECT 27 26 66 67 68 CONECT 28 26 69 70 71 CONECT 29 25 30 10 19 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 72 CONECT 33 7 34 35 73 CONECT 34 33 74 CONECT 35 33 36 3 75 CONECT 36 35 76 CONECT 37 1 CONECT 38 1 CONECT 39 1 CONECT 40 3 CONECT 41 4 CONECT 42 5 CONECT 43 5 CONECT 44 5 CONECT 45 7 CONECT 46 9 CONECT 47 9 CONECT 48 11 CONECT 49 11 CONECT 50 12 CONECT 51 13 CONECT 52 14 CONECT 53 14 CONECT 54 15 CONECT 55 15 CONECT 56 17 CONECT 57 17 CONECT 58 17 CONECT 59 18 CONECT 60 20 CONECT 61 22 CONECT 62 22 CONECT 63 23 CONECT 64 24 CONECT 65 26 CONECT 66 27 CONECT 67 27 CONECT 68 27 CONECT 69 28 CONECT 70 28 CONECT 71 28 CONECT 72 32 CONECT 73 33 CONECT 74 34 CONECT 75 35 CONECT 76 36 MASTER 0 0 0 0 0 0 0 0 76 0 160 0 END SMILES for NP0004012 (7-Hydroxysordarin)[H]OC(=O)[C@@]12C(=C([H])[C@@]3([H])C([H])([H])[C@]1(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@](O[H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]23C([H])([H])O[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0004012 (7-Hydroxysordarin)InChI=1S/C27H40O9/c1-13(2)17-8-15-9-25(11-28)16-6-7-24(4,33)18(16)10-26(15,27(17,25)23(31)32)12-35-22-20(30)19(29)21(34-5)14(3)36-22/h8,11,13-16,18-22,29-30,33H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14-,15+,16-,18+,19-,20-,21-,22-,24+,25+,26+,27+/m1/s1 3D Structure for NP0004012 (7-Hydroxysordarin) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C27H40O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 508.6080 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 508.26723 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,4S,5S,8R,9S,11R)-2-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-5-hydroxy-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,4S,5S,8R,9S,11R)-2-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-9-formyl-5-hydroxy-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | COC1C(C)OC(OCC23C[C@H]4[C@@H](CC[C@]4(C)O)C4(CC2C=C(C(C)C)C34C(O)=O)C=O)C(O)C1O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H40O9/c1-13(2)17-8-15-9-25(11-28)16-6-7-24(4,33)18(16)10-26(15,27(17,25)23(31)32)12-35-22-20(30)19(29)21(34-5)14(3)36-22/h8,11,13-16,18-22,29-30,33H,6-7,9-10,12H2,1-5H3,(H,31,32)/t14?,15?,16-,18+,19?,20?,21?,22?,24+,25?,26?,27?/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VTZCORDCVUYHLD-GFAPJDGKSA-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 | NPA011472 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78445422 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 139586275 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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