Showing NP-Card for Gephyronic acid (NP0009725)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 19:18:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:04:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0009725 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Gephyronic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Gephyronic acid is found in Archangium, Archangium gephyra and Archangium gephyra strain Ar 3895. It was first documented in 2011 (PMID: 21246696). Based on a literature review very few articles have been published on (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0009725 (Gephyronic acid)Mrv1652307012120343D 79 79 0 0 0 0 999 V2000 -4.7960 -2.2457 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 -1.0696 1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -0.6918 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5478 0.0994 -0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7754 -0.8213 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 0.9583 -1.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1963 1.4632 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 2.3490 -1.5494 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6436 3.1002 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1478 3.0373 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 3.9470 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -0.3249 -0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3978 0.7747 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 -0.0134 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -1.6166 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 -2.6207 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.6884 0.1354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4678 -3.2011 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -1.0185 -0.8386 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5964 -0.9235 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2671 -2.2513 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.0408 0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2391 1.2500 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 0.1185 1.1652 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3008 1.0855 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -1.0199 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -0.0766 0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7057 0.5662 0.9615 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0803 0.1099 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.0988 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 0.9631 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5952 0.5557 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 2.4111 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -3.0539 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.3293 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 -2.6949 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -1.6902 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 0.8327 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -1.8010 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6414 -0.3892 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1401 -0.8433 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 0.5604 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.6058 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 2.9250 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 2.3212 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 4.4272 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 1.1588 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.6244 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 0.5271 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.9694 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -0.7092 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 0.1273 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.2843 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -3.5870 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 -3.7037 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -3.5141 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 0.0387 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -1.5196 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.4045 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -2.2628 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -2.4956 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -3.0342 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -0.4643 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 1.5752 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 1.8788 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.5199 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.5549 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -0.2429 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 1.6615 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 -0.8075 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 0.8681 3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -0.2443 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0414 -0.9589 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -0.5181 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 0.7293 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 1.1183 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 2.5516 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 2.7102 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 3.0031 -1.2193 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 1 0 0 0 15 16 2 0 0 0 0 15 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 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 3 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 27 24 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 6 0 0 0 4 38 1 1 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 8 44 1 0 0 0 0 8 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 17 53 1 1 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 0 0 0 0 19 58 1 0 0 0 0 20 59 1 6 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 1 0 0 0 23 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 27 68 1 6 0 0 0 28 69 1 1 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 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 NP0009725 (Gephyronic acid)RDKit 3D 79 79 0 0 0 0 0 0 0 0999 V2000 -4.7960 -2.2457 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 -1.0696 1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -0.6918 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5478 0.0994 -0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7754 -0.8213 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 0.9583 -1.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1963 1.4632 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 2.3490 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 3.1002 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1478 3.0373 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 3.9470 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -0.3249 -0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3978 0.7747 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 -0.0134 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -1.6166 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 -2.6207 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.6884 0.1354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4678 -3.2011 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -1.0185 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -0.9235 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2671 -2.2513 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.0408 0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2391 1.2500 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 0.1185 1.1652 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3008 1.0855 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -1.0199 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -0.0766 0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7057 0.5662 0.9615 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0803 0.1099 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.0988 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 0.9631 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5952 0.5557 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 2.4111 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -3.0539 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.3293 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 -2.6949 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -1.6902 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 0.8327 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -1.8010 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6414 -0.3892 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1401 -0.8433 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 0.5604 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.6058 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 2.9250 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 2.3212 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 4.4272 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 1.1588 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.6244 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 0.5271 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.9694 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -0.7092 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 0.1273 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.2843 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -3.5870 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 -3.7037 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -3.5141 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 0.0387 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -1.5196 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.4045 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -2.2628 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -2.4956 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -3.0342 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -0.4643 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 1.5752 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 1.8788 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.5199 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.5549 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -0.2429 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 1.6615 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 -0.8075 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 0.8681 3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -0.2443 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0414 -0.9589 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -0.5181 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 0.7293 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 1.1183 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 2.5516 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 2.7102 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 3.0031 -1.2193 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 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 3 12 1 0 12 13 1 0 12 14 1 0 12 15 1 1 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 27 24 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 6 4 38 1 1 5 39 1 0 5 40 1 0 5 41 1 0 6 42 1 6 7 43 1 0 8 44 1 0 8 45 1 0 11 46 1 0 13 47 1 0 13 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 14 52 1 0 17 53 1 1 18 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 6 21 60 1 0 21 61 1 0 21 62 1 0 22 63 1 1 23 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 27 68 1 6 28 69 1 1 29 70 1 0 29 71 1 0 29 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 NP0009725 (Gephyronic acid)Mrv1652307012120343D 79 79 0 0 0 0 999 V2000 -4.7960 -2.2457 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 -1.0696 1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -0.6918 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5478 0.0994 -0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7754 -0.8213 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 0.9583 -1.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1963 1.4632 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 2.3490 -1.5494 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6436 3.1002 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1478 3.0373 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 3.9470 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -0.3249 -0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3978 0.7747 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 -0.0134 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -1.6166 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 -2.6207 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.6884 0.1354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4678 -3.2011 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -1.0185 -0.8386 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5964 -0.9235 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2671 -2.2513 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.0408 0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2391 1.2500 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 0.1185 1.1652 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3008 1.0855 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -1.0199 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -0.0766 0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7057 0.5662 0.9615 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0803 0.1099 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.0988 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 0.9631 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5952 0.5557 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 2.4111 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -3.0539 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.3293 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 -2.6949 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -1.6902 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 0.8327 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -1.8010 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6414 -0.3892 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1401 -0.8433 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 0.5604 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.6058 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 2.9250 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 2.3212 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 4.4272 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 1.1588 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.6244 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 0.5271 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.9694 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -0.7092 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 0.1273 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.2843 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -3.5870 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 -3.7037 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -3.5141 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 0.0387 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -1.5196 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.4045 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -2.2628 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -2.4956 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -3.0342 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -0.4643 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 1.5752 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 1.8788 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.5199 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.5549 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -0.2429 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 1.6615 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 -0.8075 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 0.8681 3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -0.2443 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0414 -0.9589 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -0.5181 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 0.7293 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 1.1183 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 2.5516 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 2.7102 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 3.0031 -1.2193 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 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 3 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 1 0 0 0 15 16 2 0 0 0 0 15 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 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 3 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 27 24 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 6 0 0 0 4 38 1 1 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 8 44 1 0 0 0 0 8 45 1 0 0 0 0 11 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 17 53 1 1 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 0 0 0 0 19 58 1 0 0 0 0 20 59 1 6 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 1 0 0 0 23 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 27 68 1 6 0 0 0 28 69 1 1 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 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> NP0009725 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1(O[C@]1([H])[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C26H46O7/c1-14(2)11-17(5)23-26(9,33-23)22(31)16(4)12-15(3)21(30)25(7,8)24(32-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17-,18+,19-,22-,23+,24-,26+/m0/s1 > <INCHI_KEY> QQRFTCUQLLWQEO-AVPWRDOMSA-N > <FORMULA> C26H46O7 > <MOLECULAR_WEIGHT> 470.647 > <EXACT_MASS> 470.324353821 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 79 > <JCHEM_AVERAGE_POLARIZABILITY> 53.769956305330155 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid > <ALOGPS_LOGP> 3.24 > <JCHEM_LOGP> 4.269094266333333 > <ALOGPS_LOGS> -4.23 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA> 13.69275457905545 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.512904913799991 > <JCHEM_PKA_STRONGEST_BASIC> -2.9690600573150867 > <JCHEM_POLAR_SURFACE_AREA> 116.59000000000002 > <JCHEM_REFRACTIVITY> 127.9934 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.74e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0009725 (Gephyronic acid)RDKit 3D 79 79 0 0 0 0 0 0 0 0999 V2000 -4.7960 -2.2457 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 -1.0696 1.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3642 -0.6918 -0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5478 0.0994 -0.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7754 -0.8213 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7999 0.9583 -1.6302 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1963 1.4632 -1.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 2.3490 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6436 3.1002 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1478 3.0373 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7555 3.9470 -0.4946 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 -0.3249 -0.4455 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3978 0.7747 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 -0.0134 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1705 -1.6166 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 -2.6207 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.6884 0.1354 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4678 -3.2011 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 -1.0185 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 -0.9235 -0.5108 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2671 -2.2513 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8004 -0.0408 0.6968 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2391 1.2500 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 0.1185 1.1652 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3008 1.0855 2.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -1.0199 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -0.0766 0.4602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7057 0.5662 0.9615 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0803 0.1099 2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7932 0.0988 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 0.9631 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5952 0.5557 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1883 2.4111 -0.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0875 -3.0539 1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.3293 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 -2.6949 1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 -1.6902 -0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7324 0.8327 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6233 -1.8010 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6414 -0.3892 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1401 -0.8433 0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 0.5604 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3347 1.6058 -0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 2.9250 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 2.3212 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9623 4.4272 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 1.1588 1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.6244 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 0.5271 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1854 0.9694 -1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0031 -0.7092 -2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6284 0.1273 -2.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.2843 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4459 -3.5870 -0.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 -3.7037 0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -3.5141 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 0.0387 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -1.5196 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.4045 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -2.2628 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 -2.4956 0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7958 -3.0342 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -0.4643 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7883 1.5752 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0331 1.8788 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.5199 3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.5549 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3907 -0.2429 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6537 1.6615 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4678 -0.8075 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 0.8681 3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1311 -0.2443 2.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0414 -0.9589 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5328 -0.5181 -1.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5878 0.7293 -1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5723 1.1183 -2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1184 2.5516 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 2.7102 0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8123 3.0031 -1.2193 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 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 3 12 1 0 12 13 1 0 12 14 1 0 12 15 1 1 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 1 1 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 27 24 1 0 1 34 1 0 1 35 1 0 1 36 1 0 3 37 1 6 4 38 1 1 5 39 1 0 5 40 1 0 5 41 1 0 6 42 1 6 7 43 1 0 8 44 1 0 8 45 1 0 11 46 1 0 13 47 1 0 13 48 1 0 13 49 1 0 14 50 1 0 14 51 1 0 14 52 1 0 17 53 1 1 18 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 6 21 60 1 0 21 61 1 0 21 62 1 0 22 63 1 1 23 64 1 0 25 65 1 0 25 66 1 0 25 67 1 0 27 68 1 6 28 69 1 1 29 70 1 0 29 71 1 0 29 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 NP0009725 (Gephyronic acid)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 -4.796 -2.246 1.599 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.488 -1.070 1.141 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.364 -0.692 -0.192 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.548 0.099 -0.484 0.00 0.00 C+0 HETATM 5 C UNK 0 -6.775 -0.821 -0.295 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.800 0.958 -1.630 0.00 0.00 C+0 HETATM 7 O UNK 0 -7.196 1.463 -1.491 0.00 0.00 O+0 HETATM 8 C UNK 0 -5.133 2.349 -1.549 0.00 0.00 C+0 HETATM 9 C UNK 0 -5.644 3.100 -0.361 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.148 3.037 0.786 0.00 0.00 O+0 HETATM 11 O UNK 0 -6.755 3.947 -0.495 0.00 0.00 O+0 HETATM 12 C UNK 0 -2.974 -0.325 -0.446 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.398 0.775 0.353 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.692 -0.013 -1.936 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.171 -1.617 -0.332 0.00 0.00 C+0 HETATM 16 O UNK 0 -2.740 -2.621 -0.658 0.00 0.00 O+0 HETATM 17 C UNK 0 -0.766 -1.688 0.135 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.468 -3.201 0.107 0.00 0.00 C+0 HETATM 19 C UNK 0 0.116 -1.018 -0.839 0.00 0.00 C+0 HETATM 20 C UNK 0 1.596 -0.924 -0.511 0.00 0.00 C+0 HETATM 21 C UNK 0 2.267 -2.251 -0.354 0.00 0.00 C+0 HETATM 22 C UNK 0 1.800 -0.041 0.697 0.00 0.00 C+0 HETATM 23 O UNK 0 1.239 1.250 0.457 0.00 0.00 O+0 HETATM 24 C UNK 0 3.206 0.119 1.165 0.00 0.00 C+0 HETATM 25 C UNK 0 3.301 1.085 2.377 0.00 0.00 C+0 HETATM 26 O UNK 0 3.938 -1.020 1.361 0.00 0.00 O+0 HETATM 27 C UNK 0 4.422 -0.077 0.460 0.00 0.00 C+0 HETATM 28 C UNK 0 5.706 0.566 0.962 0.00 0.00 C+0 HETATM 29 C UNK 0 6.080 0.110 2.355 0.00 0.00 C+0 HETATM 30 C UNK 0 6.793 0.099 0.060 0.00 0.00 C+0 HETATM 31 C UNK 0 7.492 0.963 -0.640 0.00 0.00 C+0 HETATM 32 C UNK 0 8.595 0.556 -1.561 0.00 0.00 C+0 HETATM 33 C UNK 0 7.188 2.411 -0.523 0.00 0.00 C+0 HETATM 34 H UNK 0 -4.088 -3.054 1.369 0.00 0.00 H+0 HETATM 35 H UNK 0 -4.932 -2.329 2.715 0.00 0.00 H+0 HETATM 36 H UNK 0 -5.786 -2.695 1.236 0.00 0.00 H+0 HETATM 37 H UNK 0 -4.541 -1.690 -0.737 0.00 0.00 H+0 HETATM 38 H UNK 0 -5.732 0.833 0.432 0.00 0.00 H+0 HETATM 39 H UNK 0 -6.623 -1.801 -0.787 0.00 0.00 H+0 HETATM 40 H UNK 0 -7.641 -0.389 -0.891 0.00 0.00 H+0 HETATM 41 H UNK 0 -7.140 -0.843 0.729 0.00 0.00 H+0 HETATM 42 H UNK 0 -5.871 0.560 -2.630 0.00 0.00 H+0 HETATM 43 H UNK 0 -7.335 1.606 -0.540 0.00 0.00 H+0 HETATM 44 H UNK 0 -5.475 2.925 -2.437 0.00 0.00 H+0 HETATM 45 H UNK 0 -4.058 2.321 -1.446 0.00 0.00 H+0 HETATM 46 H UNK 0 -6.962 4.427 -1.346 0.00 0.00 H+0 HETATM 47 H UNK 0 -3.196 1.159 1.028 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.104 1.624 -0.294 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.472 0.527 0.915 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.185 0.969 -1.946 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.003 -0.709 -2.407 0.00 0.00 H+0 HETATM 52 H UNK 0 -3.628 0.127 -2.506 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.612 -1.284 1.135 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.446 -3.587 -0.927 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.415 -3.704 0.526 0.00 0.00 H+0 HETATM 56 H UNK 0 0.305 -3.514 0.786 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.190 0.039 -1.046 0.00 0.00 H+0 HETATM 58 H UNK 0 0.105 -1.520 -1.855 0.00 0.00 H+0 HETATM 59 H UNK 0 2.062 -0.405 -1.373 0.00 0.00 H+0 HETATM 60 H UNK 0 3.336 -2.263 -0.739 0.00 0.00 H+0 HETATM 61 H UNK 0 2.357 -2.496 0.701 0.00 0.00 H+0 HETATM 62 H UNK 0 1.796 -3.034 -0.992 0.00 0.00 H+0 HETATM 63 H UNK 0 1.202 -0.464 1.527 0.00 0.00 H+0 HETATM 64 H UNK 0 0.788 1.575 1.275 0.00 0.00 H+0 HETATM 65 H UNK 0 4.033 1.879 2.157 0.00 0.00 H+0 HETATM 66 H UNK 0 3.600 0.520 3.280 0.00 0.00 H+0 HETATM 67 H UNK 0 2.340 1.555 2.598 0.00 0.00 H+0 HETATM 68 H UNK 0 4.391 -0.243 -0.628 0.00 0.00 H+0 HETATM 69 H UNK 0 5.654 1.662 0.941 0.00 0.00 H+0 HETATM 70 H UNK 0 5.468 -0.808 2.589 0.00 0.00 H+0 HETATM 71 H UNK 0 5.968 0.868 3.128 0.00 0.00 H+0 HETATM 72 H UNK 0 7.131 -0.244 2.412 0.00 0.00 H+0 HETATM 73 H UNK 0 7.041 -0.959 -0.049 0.00 0.00 H+0 HETATM 74 H UNK 0 8.533 -0.518 -1.820 0.00 0.00 H+0 HETATM 75 H UNK 0 9.588 0.729 -1.101 0.00 0.00 H+0 HETATM 76 H UNK 0 8.572 1.118 -2.520 0.00 0.00 H+0 HETATM 77 H UNK 0 6.118 2.552 -0.826 0.00 0.00 H+0 HETATM 78 H UNK 0 7.347 2.710 0.538 0.00 0.00 H+0 HETATM 79 H UNK 0 7.812 3.003 -1.219 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 1 3 CONECT 3 2 4 12 37 CONECT 4 3 5 6 38 CONECT 5 4 39 40 41 CONECT 6 4 7 8 42 CONECT 7 6 43 CONECT 8 6 9 44 45 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 46 CONECT 12 3 13 14 15 CONECT 13 12 47 48 49 CONECT 14 12 50 51 52 CONECT 15 12 16 17 CONECT 16 15 CONECT 17 15 18 19 53 CONECT 18 17 54 55 56 CONECT 19 17 20 57 58 CONECT 20 19 21 22 59 CONECT 21 20 60 61 62 CONECT 22 20 23 24 63 CONECT 23 22 64 CONECT 24 22 25 26 27 CONECT 25 24 65 66 67 CONECT 26 24 27 CONECT 27 26 28 24 68 CONECT 28 27 29 30 69 CONECT 29 28 70 71 72 CONECT 30 28 31 73 CONECT 31 30 32 33 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 8 CONECT 45 8 CONECT 46 11 CONECT 47 13 CONECT 48 13 CONECT 49 13 CONECT 50 14 CONECT 51 14 CONECT 52 14 CONECT 53 17 CONECT 54 18 CONECT 55 18 CONECT 56 18 CONECT 57 19 CONECT 58 19 CONECT 59 20 CONECT 60 21 CONECT 61 21 CONECT 62 21 CONECT 63 22 CONECT 64 23 CONECT 65 25 CONECT 66 25 CONECT 67 25 CONECT 68 27 CONECT 69 28 CONECT 70 29 CONECT 71 29 CONECT 72 29 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 0 158 0 END SMILES for NP0009725 (Gephyronic acid)[H]OC(=O)C([H])([H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]1(O[C@]1([H])[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0009725 (Gephyronic acid)InChI=1S/C26H46O7/c1-14(2)11-17(5)23-26(9,33-23)22(31)16(4)12-15(3)21(30)25(7,8)24(32-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17-,18+,19-,22-,23+,24-,26+/m0/s1 3D Structure for NP0009725 (Gephyronic acid) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C26H46O7 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 470.6470 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 470.32435 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3S,4R,5S,8S,10S,11S)-3,11-dihydroxy-5-methoxy-4,6,6,8,10-pentamethyl-11-[(2R,3R)-2-methyl-3-[(2S)-4-methylpent-3-en-2-yl]oxiran-2-yl]-7-oxoundecanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CO[C@@H]([C@H](C)[C@@H](O)CC(O)=O)C(C)(C)C(=O)[C@@H](C)C[C@H](C)[C@H](O)[C@@]1(C)O[C@@H]1[C@@H](C)C=C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H46O7/c1-14(2)11-17(5)23-26(9,33-23)22(31)16(4)12-15(3)21(30)25(7,8)24(32-10)18(6)19(27)13-20(28)29/h11,15-19,22-24,27,31H,12-13H2,1-10H3,(H,28,29)/t15-,16-,17-,18+,19-,22-,23+,24-,26+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QQRFTCUQLLWQEO-AVPWRDOMSA-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 | NPA001724 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 28288313 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 52950935 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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