Showing NP-Card for Gephyronic acid (hemiketal) (NP0009727)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:18:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:04:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009727 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gephyronic acid (hemiketal) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gephyronic acid (hemiketal) is found in Archangium gephyra. It was first documented in 2011 (PMID: 21246696). Based on a literature review very few articles have been published on 2-[(2S,3R,4S,6S)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009727 (Gephyronic acid (hemiketal))Mrv1652307012120343D 79 80 0 0 0 0 999 V2000 -4.6842 1.8366 2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 2.0101 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 0.9670 1.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7133 1.3480 -0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0038 2.0627 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.1533 -1.2324 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7029 -0.6070 -1.7272 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6049 0.0759 -2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 1.1174 -3.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 -0.4401 -2.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -0.7060 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -0.9960 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6166 -1.5060 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.1042 0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9872 -3.3344 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.9306 0.4827 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5759 -1.5998 -0.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 -2.5671 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -1.3436 -0.8486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -2.4080 -0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.0951 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2362 1.1691 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.0759 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -0.2462 0.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6628 0.8485 1.0877 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6460 0.1769 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 1.4713 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 1.5288 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 0.9680 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 2.2917 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 0.2550 1.2391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0565 -0.0171 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 1.2101 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6917 1.6915 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.9640 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 2.7186 3.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 0.2050 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 2.1081 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 2.8358 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 2.7063 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 1.4732 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 0.5935 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 -1.0985 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -1.4915 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3897 -0.7790 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -2.1128 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -2.3476 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -3.0053 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -4.0765 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -3.8342 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -2.9251 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -1.2473 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.6358 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -3.5969 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -2.2532 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4295 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 -1.2352 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.6328 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 1.1811 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 1.1931 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 2.0470 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -1.3057 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 1.6051 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -0.5369 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 0.8741 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -0.4693 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 2.0025 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -0.1177 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 1.2195 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 1.4625 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8657 2.7717 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 1.5554 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 3.0503 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -0.6932 3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 0.9121 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -0.4298 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 1.2273 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 2.2676 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 1.0755 1.2245 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 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 31 3 1 0 0 0 0 24 21 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 1 0 0 0 4 38 1 6 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 6 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 10 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 1 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 6 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 24 62 1 1 0 0 0 25 63 1 1 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END 3D MOL for NP0009727 (Gephyronic acid (hemiketal))RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 -4.6842 1.8366 2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 2.0101 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 0.9670 1.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7133 1.3480 -0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0038 2.0627 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.1533 -1.2324 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7029 -0.6070 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 0.0759 -2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 1.1174 -3.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 -0.4401 -2.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -0.7060 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -0.9960 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6166 -1.5060 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.1042 0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9872 -3.3344 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.9306 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -1.5998 -0.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 -2.5671 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -1.3436 -0.8486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -2.4080 -0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.0951 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2362 1.1691 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.0759 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -0.2462 0.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6628 0.8485 1.0877 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6460 0.1769 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 1.4713 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 1.5288 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 0.9680 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 2.2917 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 0.2550 1.2391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0565 -0.0171 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 1.2101 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6917 1.6915 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.9640 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 2.7186 3.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 0.2050 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 2.1081 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 2.8358 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 2.7063 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 1.4732 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 0.5935 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 -1.0985 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -1.4915 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3897 -0.7790 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -2.1128 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -2.3476 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -3.0053 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -4.0765 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -3.8342 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -2.9251 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -1.2473 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.6358 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -3.5969 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -2.2532 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4295 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 -1.2352 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.6328 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 1.1811 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 1.1931 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 2.0470 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -1.3057 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 1.6051 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -0.5369 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 0.8741 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -0.4693 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 2.0025 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -0.1177 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 1.2195 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 1.4625 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8657 2.7717 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 1.5554 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 3.0503 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -0.6932 3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 0.9121 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -0.4298 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 1.2273 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 2.2676 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 1.0755 1.2245 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 2 0 8 10 1 0 6 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 3 28 29 1 0 28 30 1 0 12 31 1 0 31 32 1 1 31 33 1 0 31 3 1 0 24 21 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 1 4 38 1 6 5 39 1 0 5 40 1 0 5 41 1 0 6 42 1 6 7 43 1 0 7 44 1 0 10 45 1 0 13 46 1 0 14 47 1 1 15 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 17 53 1 6 18 54 1 0 18 55 1 0 18 56 1 0 19 57 1 6 20 58 1 0 22 59 1 0 22 60 1 0 22 61 1 0 24 62 1 1 25 63 1 1 26 64 1 0 26 65 1 0 26 66 1 0 27 67 1 0 29 68 1 0 29 69 1 0 29 70 1 0 30 71 1 0 30 72 1 0 30 73 1 0 32 74 1 0 32 75 1 0 32 76 1 0 33 77 1 0 33 78 1 0 33 79 1 0 M END 3D SDF for NP0009727 (Gephyronic acid (hemiketal))Mrv1652307012120343D 79 80 0 0 0 0 999 V2000 -4.6842 1.8366 2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 2.0101 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 0.9670 1.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7133 1.3480 -0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0038 2.0627 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.1533 -1.2324 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7029 -0.6070 -1.7272 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6049 0.0759 -2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 1.1174 -3.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 -0.4401 -2.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -0.7060 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -0.9960 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6166 -1.5060 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.1042 0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9872 -3.3344 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.9306 0.4827 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5759 -1.5998 -0.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 -2.5671 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -1.3436 -0.8486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -2.4080 -0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.0951 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2362 1.1691 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.0759 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -0.2462 0.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6628 0.8485 1.0877 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6460 0.1769 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 1.4713 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 1.5288 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 0.9680 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 2.2917 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 0.2550 1.2391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0565 -0.0171 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 1.2101 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6917 1.6915 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.9640 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 2.7186 3.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 0.2050 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 2.1081 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 2.8358 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 2.7063 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 1.4732 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 0.5935 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 -1.0985 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -1.4915 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3897 -0.7790 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -2.1128 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -2.3476 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -3.0053 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -4.0765 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -3.8342 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -2.9251 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -1.2473 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.6358 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -3.5969 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -2.2532 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4295 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 -1.2352 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.6328 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 1.1811 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 1.1931 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 2.0470 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -1.3057 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 1.6051 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -0.5369 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 0.8741 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -0.4693 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 2.0025 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -0.1177 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 1.2195 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 1.4625 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8657 2.7717 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 1.5554 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 3.0503 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -0.6932 3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 0.9121 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -0.4298 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 1.2273 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 2.2676 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 1.0755 1.2245 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 2 0 0 0 0 8 10 1 0 0 0 0 6 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 6 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 12 31 1 0 0 0 0 31 32 1 1 0 0 0 31 33 1 0 0 0 0 31 3 1 0 0 0 0 24 21 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 3 37 1 1 0 0 0 4 38 1 6 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 6 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 10 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 1 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 6 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 6 0 0 0 20 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 24 62 1 1 0 0 0 25 63 1 1 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 30 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 M END > <DATABASE_ID> NP0009727 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]1([H])O[C@@](O[H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2(O[C@]2([H])[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H46O7/c1-14(2)11-16(4)22-25(9,33-22)21(29)15(3)12-17(5)26(30)24(7,8)23(31-10)18(6)19(32-26)13-20(27)28/h11,15-19,21-23,29-30H,12-13H2,1-10H3,(H,27,28)/t15-,16-,17-,18+,19-,21-,22+,23-,25+,26-/m0/s1 > <INCHI_KEY> ABLGLEMPOXGHOL-LSACBJEOSA-N > <FORMULA> C26H46O7 > <MOLECULAR_WEIGHT> 470.647 > <EXACT_MASS> 470.324353821 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 53.09072736676423 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(2S,3R,4S,6S)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid > <ALOGPS_LOGP> 3.25 > <JCHEM_LOGP> 4.385221906333333 > <ALOGPS_LOGS> -4.37 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 11.451405664805401 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.471765482402639 > <JCHEM_PKA_STRONGEST_BASIC> -3.358188823318283 > <JCHEM_POLAR_SURFACE_AREA> 108.75000000000001 > <JCHEM_REFRACTIVITY> 126.7252 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.01e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2S,3R,4S,6S)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009727 (Gephyronic acid (hemiketal))RDKit 3D 79 80 0 0 0 0 0 0 0 0999 V2000 -4.6842 1.8366 2.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 2.0101 1.9322 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5314 0.9670 1.0639 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7133 1.3480 -0.4052 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0038 2.0627 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.1533 -1.2324 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7029 -0.6070 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6049 0.0759 -2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 1.1174 -3.2493 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8755 -0.4401 -2.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -0.7060 -0.8741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -0.9960 0.4398 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6166 -1.5060 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -2.1042 0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9872 -3.3344 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 -1.9306 0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 -1.5998 -0.8372 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 -2.5671 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 -1.3436 -0.8486 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8276 -2.4080 -0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.0951 -0.1256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2362 1.1691 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.0759 1.2757 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6892 -0.2462 0.7514 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6628 0.8485 1.0877 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6460 0.1769 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 1.4713 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5786 1.5288 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 0.9680 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 2.2917 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1848 0.2550 1.2391 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0565 -0.0171 2.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1466 1.2101 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6917 1.6915 2.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.9640 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 2.7186 3.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 0.2050 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9093 2.1081 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 2.8358 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1596 2.7063 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 1.4732 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 0.5935 -2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 -1.0985 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2927 -1.4915 -2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3897 -0.7790 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4932 -2.1128 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -2.3476 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5581 -3.0053 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -4.0765 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -3.8342 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -2.9251 0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -1.2473 1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 -0.6358 -1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -3.5969 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9708 -2.2532 -2.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4295 -2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3312 -1.2352 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -2.6328 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 1.1811 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 1.1931 -1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 2.0470 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 -1.3057 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1304 1.6051 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3057 -0.5369 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 0.8741 2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 -0.4693 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 2.0025 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9295 -0.1177 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 1.2195 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6860 1.4625 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8657 2.7717 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 1.5554 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0856 3.0503 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -0.6932 3.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 0.9121 3.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -0.4298 2.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1077 1.2273 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4285 2.2676 1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 1.0755 1.2245 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 2 0 8 10 1 0 6 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 6 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 3 28 29 1 0 28 30 1 0 12 31 1 0 31 32 1 1 31 33 1 0 31 3 1 0 24 21 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 1 4 38 1 6 5 39 1 0 5 40 1 0 5 41 1 0 6 42 1 6 7 43 1 0 7 44 1 0 10 45 1 0 13 46 1 0 14 47 1 1 15 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 17 53 1 6 18 54 1 0 18 55 1 0 18 56 1 0 19 57 1 6 20 58 1 0 22 59 1 0 22 60 1 0 22 61 1 0 24 62 1 1 25 63 1 1 26 64 1 0 26 65 1 0 26 66 1 0 27 67 1 0 29 68 1 0 29 69 1 0 29 70 1 0 30 71 1 0 30 72 1 0 30 73 1 0 32 74 1 0 32 75 1 0 32 76 1 0 33 77 1 0 33 78 1 0 33 79 1 0 M END PDB for NP0009727 (Gephyronic acid (hemiketal))HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -4.684 1.837 2.873 0.00 0.00 C+0 HETATM 2 O UNK 0 -3.679 2.010 1.932 0.00 0.00 O+0 HETATM 3 C UNK 0 -3.531 0.967 1.064 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.713 1.348 -0.405 0.00 0.00 C+0 HETATM 5 C UNK 0 -5.004 2.063 -0.538 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.525 0.153 -1.232 0.00 0.00 C+0 HETATM 7 C UNK 0 -4.703 -0.607 -1.727 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.605 0.076 -2.662 0.00 0.00 C+0 HETATM 9 O UNK 0 -5.254 1.117 -3.249 0.00 0.00 O+0 HETATM 10 O UNK 0 -6.875 -0.440 -2.903 0.00 0.00 O+0 HETATM 11 O UNK 0 -2.503 -0.706 -0.874 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.346 -0.996 0.440 0.00 0.00 C+0 HETATM 13 O UNK 0 -3.617 -1.506 0.852 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.402 -2.104 0.706 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.987 -3.334 -0.011 0.00 0.00 C+0 HETATM 16 C UNK 0 0.029 -1.931 0.483 0.00 0.00 C+0 HETATM 17 C UNK 0 0.576 -1.600 -0.837 0.00 0.00 C+0 HETATM 18 C UNK 0 0.314 -2.567 -1.953 0.00 0.00 C+0 HETATM 19 C UNK 0 2.068 -1.344 -0.849 0.00 0.00 C+0 HETATM 20 O UNK 0 2.828 -2.408 -0.420 0.00 0.00 O+0 HETATM 21 C UNK 0 2.494 -0.095 -0.126 0.00 0.00 C+0 HETATM 22 C UNK 0 2.236 1.169 -0.854 0.00 0.00 C+0 HETATM 23 O UNK 0 2.402 -0.076 1.276 0.00 0.00 O+0 HETATM 24 C UNK 0 3.689 -0.246 0.751 0.00 0.00 C+0 HETATM 25 C UNK 0 4.663 0.849 1.088 0.00 0.00 C+0 HETATM 26 C UNK 0 5.646 0.177 2.068 0.00 0.00 C+0 HETATM 27 C UNK 0 5.326 1.471 -0.051 0.00 0.00 C+0 HETATM 28 C UNK 0 6.579 1.529 -0.378 0.00 0.00 C+0 HETATM 29 C UNK 0 7.742 0.968 0.318 0.00 0.00 C+0 HETATM 30 C UNK 0 6.879 2.292 -1.692 0.00 0.00 C+0 HETATM 31 C UNK 0 -2.185 0.255 1.239 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.057 -0.017 2.725 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.147 1.210 0.745 0.00 0.00 C+0 HETATM 34 H UNK 0 -5.692 1.692 2.463 0.00 0.00 H+0 HETATM 35 H UNK 0 -4.514 0.964 3.553 0.00 0.00 H+0 HETATM 36 H UNK 0 -4.699 2.719 3.552 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.291 0.205 1.296 0.00 0.00 H+0 HETATM 38 H UNK 0 -2.909 2.108 -0.667 0.00 0.00 H+0 HETATM 39 H UNK 0 -4.922 2.836 -1.330 0.00 0.00 H+0 HETATM 40 H UNK 0 -5.160 2.706 0.411 0.00 0.00 H+0 HETATM 41 H UNK 0 -5.900 1.473 -0.694 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.089 0.594 -2.237 0.00 0.00 H+0 HETATM 43 H UNK 0 -5.278 -1.099 -0.899 0.00 0.00 H+0 HETATM 44 H UNK 0 -4.293 -1.492 -2.317 0.00 0.00 H+0 HETATM 45 H UNK 0 -7.390 -0.779 -2.103 0.00 0.00 H+0 HETATM 46 H UNK 0 -3.493 -2.113 1.637 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.513 -2.348 1.790 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.558 -3.005 -0.928 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.219 -4.077 -0.232 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.752 -3.834 0.621 0.00 0.00 H+0 HETATM 51 H UNK 0 0.504 -2.925 0.771 0.00 0.00 H+0 HETATM 52 H UNK 0 0.425 -1.247 1.262 0.00 0.00 H+0 HETATM 53 H UNK 0 0.123 -0.636 -1.185 0.00 0.00 H+0 HETATM 54 H UNK 0 0.584 -3.597 -1.743 0.00 0.00 H+0 HETATM 55 H UNK 0 0.971 -2.253 -2.809 0.00 0.00 H+0 HETATM 56 H UNK 0 -0.713 -2.430 -2.352 0.00 0.00 H+0 HETATM 57 H UNK 0 2.331 -1.235 -1.952 0.00 0.00 H+0 HETATM 58 H UNK 0 2.578 -2.633 0.524 0.00 0.00 H+0 HETATM 59 H UNK 0 1.133 1.181 -1.203 0.00 0.00 H+0 HETATM 60 H UNK 0 2.773 1.193 -1.822 0.00 0.00 H+0 HETATM 61 H UNK 0 2.397 2.047 -0.226 0.00 0.00 H+0 HETATM 62 H UNK 0 4.098 -1.306 0.879 0.00 0.00 H+0 HETATM 63 H UNK 0 4.130 1.605 1.730 0.00 0.00 H+0 HETATM 64 H UNK 0 6.306 -0.537 1.622 0.00 0.00 H+0 HETATM 65 H UNK 0 6.107 0.874 2.758 0.00 0.00 H+0 HETATM 66 H UNK 0 4.986 -0.469 2.769 0.00 0.00 H+0 HETATM 67 H UNK 0 4.615 2.002 -0.746 0.00 0.00 H+0 HETATM 68 H UNK 0 7.930 -0.118 0.091 0.00 0.00 H+0 HETATM 69 H UNK 0 7.851 1.220 1.378 0.00 0.00 H+0 HETATM 70 H UNK 0 8.686 1.462 -0.136 0.00 0.00 H+0 HETATM 71 H UNK 0 7.866 2.772 -1.543 0.00 0.00 H+0 HETATM 72 H UNK 0 6.955 1.555 -2.514 0.00 0.00 H+0 HETATM 73 H UNK 0 6.086 3.050 -1.838 0.00 0.00 H+0 HETATM 74 H UNK 0 -2.853 -0.693 3.090 0.00 0.00 H+0 HETATM 75 H UNK 0 -2.134 0.912 3.324 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.036 -0.430 2.978 0.00 0.00 H+0 HETATM 77 H UNK 0 -1.108 1.227 -0.352 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.429 2.268 1.035 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.145 1.075 1.224 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 CONECT 3 2 4 31 37 CONECT 4 3 5 6 38 CONECT 5 4 39 40 41 CONECT 6 4 7 11 42 CONECT 7 6 8 43 44 CONECT 8 7 9 10 CONECT 9 8 CONECT 10 8 45 CONECT 11 6 12 CONECT 12 11 13 14 31 CONECT 13 12 46 CONECT 14 12 15 16 47 CONECT 15 14 48 49 50 CONECT 16 14 17 51 52 CONECT 17 16 18 19 53 CONECT 18 17 54 55 56 CONECT 19 17 20 21 57 CONECT 20 19 58 CONECT 21 19 22 23 24 CONECT 22 21 59 60 61 CONECT 23 21 24 CONECT 24 23 25 21 62 CONECT 25 24 26 27 63 CONECT 26 25 64 65 66 CONECT 27 25 28 67 CONECT 28 27 29 30 CONECT 29 28 68 69 70 CONECT 30 28 71 72 73 CONECT 31 12 32 33 3 CONECT 32 31 74 75 76 CONECT 33 31 77 78 79 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 5 CONECT 42 6 CONECT 43 7 CONECT 44 7 CONECT 45 10 CONECT 46 13 CONECT 47 14 CONECT 48 15 CONECT 49 15 CONECT 50 15 CONECT 51 16 CONECT 52 16 CONECT 53 17 CONECT 54 18 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 20 CONECT 59 22 CONECT 60 22 CONECT 61 22 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 26 CONECT 66 26 CONECT 67 27 CONECT 68 29 CONECT 69 29 CONECT 70 29 CONECT 71 30 CONECT 72 30 CONECT 73 30 CONECT 74 32 CONECT 75 32 CONECT 76 32 CONECT 77 33 CONECT 78 33 CONECT 79 33 MASTER 0 0 0 0 0 0 0 0 79 0 160 0 END SMILES for NP0009727 (Gephyronic acid (hemiketal))[H]OC(=O)C([H])([H])[C@]1([H])O[C@@](O[H])([C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]2(O[C@]2([H])[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H] INCHI for NP0009727 (Gephyronic acid (hemiketal))InChI=1S/C26H46O7/c1-14(2)11-16(4)22-25(9,33-22)21(29)15(3)12-17(5)26(30)24(7,8)23(31-10)18(6)19(32-26)13-20(27)28/h11,15-19,21-23,29-30H,12-13H2,1-10H3,(H,27,28)/t15-,16-,17-,18+,19-,21-,22+,23-,25+,26-/m0/s1 3D Structure for NP0009727 (Gephyronic acid (hemiketal)) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H46O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 470.6470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 470.32435 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(2S,3R,4S,6S)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2S,3R,4S,6S)-6-hydroxy-6-[(2S,4S,5S)-5-hydroxy-4-methyl-5-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]pentan-2-yl]-4-methoxy-3,5,5-trimethyloxan-2-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@H]1[C@H](C)[C@H](CC(O)=O)O[C@@](O)([C@@H](C)C[C@H](C)[C@H](O)[C@@]2(C)O[C@@H]2[C@@H](C)C=C(C)C)C1(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H46O7/c1-14(2)11-16(4)22-25(9,33-22)21(29)15(3)12-17(5)26(30)24(7,8)23(31-10)18(6)19(32-26)13-20(27)28/h11,15-19,21-23,29-30H,12-13H2,1-10H3,(H,27,28)/t15-,16-,17-,18+,19-,21-,22+,23-,25+,26-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ABLGLEMPOXGHOL-LSACBJEOSA-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 | NPA008497 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 78439696 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 52952026 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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