Showing NP-Card for stolonoxide D (NP0029878)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 21:23:19 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:57:31 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0029878 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | stolonoxide D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | stolonoxide D is found in Stolonica socialis. It was first documented in 2000 (Duran, R., et al.). Based on a literature review very few articles have been published on SCHEMBL5754937. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0029878 (stolonoxide D)Mrv1652306192123233D 67 68 0 0 0 0 999 V2000 -2.3547 6.1206 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 6.1513 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 4.9424 0.5538 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0803 4.6442 -0.9124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9907 3.4533 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.2947 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 1.1631 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.0270 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -0.4775 -2.9218 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7979 -1.5108 -2.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1416 -2.8966 -2.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8726 -3.8517 -1.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3355 -5.2847 -1.1734 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1385 -5.4862 -0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5086 -4.9634 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8354 -5.5158 1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3380 -4.3859 1.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9341 -3.1814 1.1361 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8750 -1.8581 1.9108 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6400 -1.7146 2.8097 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5774 -0.3118 3.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8111 0.7552 2.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9275 2.1612 2.9225 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5978 2.7152 3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 2.1653 3.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 3.9760 3.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 0.4444 1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -0.7825 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -3.5332 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 5.1954 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 7.0277 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 7.1023 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 4.0658 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 5.1242 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 5.5074 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.4810 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 3.5719 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 2.1919 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 1.2863 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.7746 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -0.8968 -3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 0.3699 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1491 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.6047 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -3.3002 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -2.8141 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -3.8849 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -3.4611 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -5.6981 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -5.8915 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -6.5640 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 -5.0115 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -5.1925 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -5.6849 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -6.4587 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -4.4316 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -4.4030 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -3.0706 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -1.7493 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -2.4693 3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -1.8549 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -0.1694 3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -0.2411 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 0.7195 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 2.8294 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.1699 3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 4.2421 4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 17 18 1 0 0 0 0 13 12 1 0 0 0 0 27 28 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 3 2 1 0 0 0 0 10 9 1 0 0 0 0 4 3 1 0 0 0 0 9 8 1 0 0 0 0 2 1 2 3 0 0 0 8 7 2 0 0 0 0 18 29 1 0 0 0 0 22 23 1 0 0 0 0 18 58 1 6 0 0 0 22 27 1 0 0 0 0 22 64 1 6 0 0 0 15 53 1 1 0 0 0 19 20 1 0 0 0 0 19 59 1 1 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 21 22 1 0 0 0 0 24 26 1 0 0 0 0 19 18 1 0 0 0 0 24 25 2 0 0 0 0 15 16 1 0 0 0 0 7 6 1 0 0 0 0 15 14 1 0 0 0 0 6 5 2 0 0 0 0 5 4 1 0 0 0 0 15 29 1 0 0 0 0 19 28 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 2 32 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 8 40 1 0 0 0 0 7 39 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 26 67 1 0 0 0 0 6 38 1 0 0 0 0 5 37 1 0 0 0 0 M END 3D MOL for NP0029878 (stolonoxide D)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 -2.3547 6.1206 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 6.1513 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 4.9424 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 4.6442 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 3.4533 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.2947 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 1.1631 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.0270 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -0.4775 -2.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -1.5108 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -2.8966 -2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 -3.8517 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -5.2847 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -5.4862 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -4.9634 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8354 -5.5158 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -4.3859 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.1814 1.1361 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8750 -1.8581 1.9108 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6400 -1.7146 2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 -0.3118 3.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 0.7552 2.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9275 2.1612 2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 2.7152 3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 2.1653 3.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 3.9760 3.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 0.4444 1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -0.7825 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -3.5332 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 5.1954 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 7.0277 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 7.1023 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 4.0658 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 5.1242 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 5.5074 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.4810 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 3.5719 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 2.1919 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 1.2863 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.7746 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -0.8968 -3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 0.3699 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1491 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.6047 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -3.3002 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -2.8141 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -3.8849 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -3.4611 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -5.6981 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -5.8915 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -6.5640 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 -5.0115 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -5.1925 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -5.6849 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -6.4587 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -4.4316 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -4.4030 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -3.0706 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -1.7493 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -2.4693 3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -1.8549 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -0.1694 3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -0.2411 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 0.7195 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 2.8294 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.1699 3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 4.2421 4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 14 13 1 0 17 18 1 0 13 12 1 0 27 28 1 0 12 11 1 0 11 10 1 0 3 2 1 0 10 9 1 0 4 3 1 0 9 8 1 0 2 1 2 3 8 7 2 0 18 29 1 0 22 23 1 0 18 58 1 6 22 27 1 0 22 64 1 6 15 53 1 1 19 20 1 0 19 59 1 1 20 21 1 0 23 24 1 0 21 22 1 0 24 26 1 0 19 18 1 0 24 25 2 0 15 16 1 0 7 6 1 0 15 14 1 0 6 5 2 0 5 4 1 0 15 29 1 0 19 28 1 0 4 35 1 0 4 36 1 0 3 33 1 0 3 34 1 0 2 32 1 0 1 30 1 0 1 31 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 14 51 1 0 14 52 1 0 13 49 1 0 13 50 1 0 12 47 1 0 12 48 1 0 11 45 1 0 11 46 1 0 10 43 1 0 10 44 1 0 9 41 1 0 9 42 1 0 8 40 1 0 7 39 1 0 23 65 1 0 23 66 1 0 26 67 1 0 6 38 1 0 5 37 1 0 M END 3D SDF for NP0029878 (stolonoxide D)Mrv1652306192123233D 67 68 0 0 0 0 999 V2000 -2.3547 6.1206 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 6.1513 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 4.9424 0.5538 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0803 4.6442 -0.9124 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9907 3.4533 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.2947 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 1.1631 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.0270 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -0.4775 -2.9218 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7979 -1.5108 -2.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1416 -2.8966 -2.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8726 -3.8517 -1.1453 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3355 -5.2847 -1.1734 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1385 -5.4862 -0.7938 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5086 -4.9634 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8354 -5.5158 1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3380 -4.3859 1.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9341 -3.1814 1.1361 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8750 -1.8581 1.9108 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6400 -1.7146 2.8097 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5774 -0.3118 3.4235 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8111 0.7552 2.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9275 2.1612 2.9225 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5978 2.7152 3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 2.1653 3.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 3.9760 3.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 0.4444 1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -0.7825 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -3.5332 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 5.1954 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 7.0277 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 7.1023 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 4.0658 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 5.1242 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 5.5074 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.4810 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 3.5719 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 2.1919 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 1.2863 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.7746 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -0.8968 -3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 0.3699 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1491 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.6047 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -3.3002 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -2.8141 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -3.8849 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -3.4611 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -5.6981 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -5.8915 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -6.5640 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 -5.0115 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -5.1925 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -5.6849 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -6.4587 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -4.4316 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -4.4030 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -3.0706 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -1.7493 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -2.4693 3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -1.8549 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -0.1694 3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -0.2411 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 0.7195 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 2.8294 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.1699 3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 4.2421 4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 17 18 1 0 0 0 0 13 12 1 0 0 0 0 27 28 1 0 0 0 0 12 11 1 0 0 0 0 11 10 1 0 0 0 0 3 2 1 0 0 0 0 10 9 1 0 0 0 0 4 3 1 0 0 0 0 9 8 1 0 0 0 0 2 1 2 3 0 0 0 8 7 2 0 0 0 0 18 29 1 0 0 0 0 22 23 1 0 0 0 0 18 58 1 6 0 0 0 22 27 1 0 0 0 0 22 64 1 6 0 0 0 15 53 1 1 0 0 0 19 20 1 0 0 0 0 19 59 1 1 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 21 22 1 0 0 0 0 24 26 1 0 0 0 0 19 18 1 0 0 0 0 24 25 2 0 0 0 0 15 16 1 0 0 0 0 7 6 1 0 0 0 0 15 14 1 0 0 0 0 6 5 2 0 0 0 0 5 4 1 0 0 0 0 15 29 1 0 0 0 0 19 28 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 2 32 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 8 40 1 0 0 0 0 7 39 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 26 67 1 0 0 0 0 6 38 1 0 0 0 0 5 37 1 0 0 0 0 M END > <DATABASE_ID> NP0029878 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@]([H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-22(27-20)23-18-16-21(28-29-23)19-24(25)26/h2,5-8,20-23H,1,3-4,9-19H2,(H,25,26)/b6-5+,8-7-/t20-,21-,22+,23-/m0/s1 > <INCHI_KEY> AAJUINQOJSADQB-XWRMGCPZSA-N > <FORMULA> C24H38O5 > <MOLECULAR_WEIGHT> 406.563 > <EXACT_MASS> 406.271924324 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 67 > <JCHEM_AVERAGE_POLARIZABILITY> 46.849408920603295 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-[(3S,6S)-6-[(2R,5S)-5-[(7Z,9E)-tetradeca-7,9,13-trien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid > <ALOGPS_LOGP> 6.25 > <JCHEM_LOGP> 6.213725811 > <ALOGPS_LOGS> -6.52 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.087493066105701 > <JCHEM_PKA_STRONGEST_BASIC> -4.097712856971123 > <JCHEM_POLAR_SURFACE_AREA> 64.99000000000001 > <JCHEM_REFRACTIVITY> 116.44599999999994 > <JCHEM_ROTATABLE_BOND_COUNT> 14 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.23e-04 g/l > <JCHEM_TRADITIONAL_IUPAC> [(3S,6S)-6-[(2R,5S)-5-[(7Z,9E)-tetradeca-7,9,13-trien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0029878 (stolonoxide D)RDKit 3D 67 68 0 0 0 0 0 0 0 0999 V2000 -2.3547 6.1206 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 6.1513 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 4.9424 0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 4.6442 -0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 3.4533 -1.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 2.2947 -1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 1.1631 -1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -0.0270 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 -0.4775 -2.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 -1.5108 -2.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1416 -2.8966 -2.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 -3.8517 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 -5.2847 -1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1385 -5.4862 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -4.9634 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8354 -5.5158 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -4.3859 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9341 -3.1814 1.1361 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8750 -1.8581 1.9108 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6400 -1.7146 2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 -0.3118 3.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 0.7552 2.3463 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9275 2.1612 2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5978 2.7152 3.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 2.1653 3.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7061 3.9760 3.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 0.4444 1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 -0.7825 0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -3.5332 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 5.1954 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 7.0277 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7146 7.1023 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 4.0658 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 5.1242 1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 5.5074 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 4.4810 -1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 3.5719 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 2.1919 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5077 1.2863 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -0.7746 -2.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -0.8968 -3.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7066 0.3699 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8964 -1.1491 -1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -1.6047 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -3.3002 -3.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -2.8141 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -3.8849 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8429 -3.4611 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4889 -5.6981 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 -5.8915 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -6.5640 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7721 -5.0115 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -5.1925 1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 -5.6849 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7194 -6.4587 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 -4.4316 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -4.4030 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 -3.0706 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -1.7493 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6385 -2.4693 3.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 -1.8549 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6159 -0.1694 3.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 -0.2411 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 0.7195 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 2.8294 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 2.1699 3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2158 4.2421 4.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 16 17 1 0 14 13 1 0 17 18 1 0 13 12 1 0 27 28 1 0 12 11 1 0 11 10 1 0 3 2 1 0 10 9 1 0 4 3 1 0 9 8 1 0 2 1 2 3 8 7 2 0 18 29 1 0 22 23 1 0 18 58 1 6 22 27 1 0 22 64 1 6 15 53 1 1 19 20 1 0 19 59 1 1 20 21 1 0 23 24 1 0 21 22 1 0 24 26 1 0 19 18 1 0 24 25 2 0 15 16 1 0 7 6 1 0 15 14 1 0 6 5 2 0 5 4 1 0 15 29 1 0 19 28 1 0 4 35 1 0 4 36 1 0 3 33 1 0 3 34 1 0 2 32 1 0 1 30 1 0 1 31 1 0 16 54 1 0 16 55 1 0 17 56 1 0 17 57 1 0 20 60 1 0 20 61 1 0 21 62 1 0 21 63 1 0 14 51 1 0 14 52 1 0 13 49 1 0 13 50 1 0 12 47 1 0 12 48 1 0 11 45 1 0 11 46 1 0 10 43 1 0 10 44 1 0 9 41 1 0 9 42 1 0 8 40 1 0 7 39 1 0 23 65 1 0 23 66 1 0 26 67 1 0 6 38 1 0 5 37 1 0 M END PDB for NP0029878 (stolonoxide D)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -2.355 6.121 1.225 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.123 6.151 0.701 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.243 4.942 0.554 0.00 0.00 C+0 HETATM 4 C UNK 0 0.080 4.644 -0.912 0.00 0.00 C+0 HETATM 5 C UNK 0 0.991 3.453 -1.036 0.00 0.00 C+0 HETATM 6 C UNK 0 0.625 2.295 -1.605 0.00 0.00 C+0 HETATM 7 C UNK 0 1.515 1.163 -1.711 0.00 0.00 C+0 HETATM 8 C UNK 0 1.236 -0.027 -2.266 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.041 -0.478 -2.922 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.798 -1.511 -2.081 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.142 -2.897 -2.092 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.873 -3.852 -1.145 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.336 -5.285 -1.173 0.00 0.00 C+0 HETATM 14 C UNK 0 1.139 -5.486 -0.794 0.00 0.00 C+0 HETATM 15 C UNK 0 1.509 -4.963 0.595 0.00 0.00 C+0 HETATM 16 C UNK 0 2.835 -5.516 1.101 0.00 0.00 C+0 HETATM 17 C UNK 0 3.338 -4.386 1.968 0.00 0.00 C+0 HETATM 18 C UNK 0 2.934 -3.181 1.136 0.00 0.00 C+0 HETATM 19 C UNK 0 2.875 -1.858 1.911 0.00 0.00 C+0 HETATM 20 C UNK 0 1.640 -1.715 2.810 0.00 0.00 C+0 HETATM 21 C UNK 0 1.577 -0.312 3.424 0.00 0.00 C+0 HETATM 22 C UNK 0 1.811 0.755 2.346 0.00 0.00 C+0 HETATM 23 C UNK 0 1.928 2.161 2.922 0.00 0.00 C+0 HETATM 24 C UNK 0 0.598 2.715 3.338 0.00 0.00 C+0 HETATM 25 O UNK 0 -0.488 2.165 3.291 0.00 0.00 O+0 HETATM 26 O UNK 0 0.706 3.976 3.803 0.00 0.00 O+0 HETATM 27 O UNK 0 3.067 0.444 1.719 0.00 0.00 O+0 HETATM 28 O UNK 0 2.835 -0.783 0.955 0.00 0.00 O+0 HETATM 29 O UNK 0 1.659 -3.533 0.565 0.00 0.00 O+0 HETATM 30 H UNK 0 -2.805 5.195 1.572 0.00 0.00 H+0 HETATM 31 H UNK 0 -2.946 7.028 1.309 0.00 0.00 H+0 HETATM 32 H UNK 0 -0.715 7.102 0.365 0.00 0.00 H+0 HETATM 33 H UNK 0 -0.720 4.066 1.009 0.00 0.00 H+0 HETATM 34 H UNK 0 0.685 5.124 1.111 0.00 0.00 H+0 HETATM 35 H UNK 0 0.576 5.507 -1.374 0.00 0.00 H+0 HETATM 36 H UNK 0 -0.850 4.481 -1.472 0.00 0.00 H+0 HETATM 37 H UNK 0 1.997 3.572 -0.639 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.383 2.192 -1.996 0.00 0.00 H+0 HETATM 39 H UNK 0 2.508 1.286 -1.275 0.00 0.00 H+0 HETATM 40 H UNK 0 2.028 -0.775 -2.239 0.00 0.00 H+0 HETATM 41 H UNK 0 0.198 -0.897 -3.907 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.707 0.370 -3.112 0.00 0.00 H+0 HETATM 43 H UNK 0 -0.896 -1.149 -1.050 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.816 -1.605 -2.481 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.161 -3.300 -3.111 0.00 0.00 H+0 HETATM 46 H UNK 0 0.909 -2.814 -1.801 0.00 0.00 H+0 HETATM 47 H UNK 0 -1.933 -3.885 -1.425 0.00 0.00 H+0 HETATM 48 H UNK 0 -0.843 -3.461 -0.122 0.00 0.00 H+0 HETATM 49 H UNK 0 -0.489 -5.698 -2.178 0.00 0.00 H+0 HETATM 50 H UNK 0 -0.953 -5.891 -0.499 0.00 0.00 H+0 HETATM 51 H UNK 0 1.340 -6.564 -0.837 0.00 0.00 H+0 HETATM 52 H UNK 0 1.772 -5.011 -1.553 0.00 0.00 H+0 HETATM 53 H UNK 0 0.715 -5.192 1.316 0.00 0.00 H+0 HETATM 54 H UNK 0 3.534 -5.685 0.273 0.00 0.00 H+0 HETATM 55 H UNK 0 2.719 -6.459 1.643 0.00 0.00 H+0 HETATM 56 H UNK 0 4.415 -4.432 2.154 0.00 0.00 H+0 HETATM 57 H UNK 0 2.818 -4.403 2.932 0.00 0.00 H+0 HETATM 58 H UNK 0 3.626 -3.071 0.291 0.00 0.00 H+0 HETATM 59 H UNK 0 3.796 -1.749 2.498 0.00 0.00 H+0 HETATM 60 H UNK 0 1.639 -2.469 3.603 0.00 0.00 H+0 HETATM 61 H UNK 0 0.727 -1.855 2.217 0.00 0.00 H+0 HETATM 62 H UNK 0 0.616 -0.169 3.927 0.00 0.00 H+0 HETATM 63 H UNK 0 2.363 -0.241 4.187 0.00 0.00 H+0 HETATM 64 H UNK 0 1.020 0.720 1.586 0.00 0.00 H+0 HETATM 65 H UNK 0 2.349 2.829 2.162 0.00 0.00 H+0 HETATM 66 H UNK 0 2.607 2.170 3.782 0.00 0.00 H+0 HETATM 67 H UNK 0 -0.216 4.242 4.006 0.00 0.00 H+0 CONECT 1 2 30 31 CONECT 2 3 1 32 CONECT 3 2 4 33 34 CONECT 4 3 5 35 36 CONECT 5 6 4 37 CONECT 6 7 5 38 CONECT 7 8 6 39 CONECT 8 9 7 40 CONECT 9 10 8 41 42 CONECT 10 11 9 43 44 CONECT 11 12 10 45 46 CONECT 12 13 11 47 48 CONECT 13 14 12 49 50 CONECT 14 13 15 51 52 CONECT 15 53 16 14 29 CONECT 16 17 15 54 55 CONECT 17 16 18 56 57 CONECT 18 17 29 58 19 CONECT 19 20 59 18 28 CONECT 20 19 21 60 61 CONECT 21 20 22 62 63 CONECT 22 23 27 64 21 CONECT 23 22 24 65 66 CONECT 24 23 26 25 CONECT 25 24 CONECT 26 24 67 CONECT 27 28 22 CONECT 28 27 19 CONECT 29 18 15 CONECT 30 1 CONECT 31 1 CONECT 32 2 CONECT 33 3 CONECT 34 3 CONECT 35 4 CONECT 36 4 CONECT 37 5 CONECT 38 6 CONECT 39 7 CONECT 40 8 CONECT 41 9 CONECT 42 9 CONECT 43 10 CONECT 44 10 CONECT 45 11 CONECT 46 11 CONECT 47 12 CONECT 48 12 CONECT 49 13 CONECT 50 13 CONECT 51 14 CONECT 52 14 CONECT 53 15 CONECT 54 16 CONECT 55 16 CONECT 56 17 CONECT 57 17 CONECT 58 18 CONECT 59 19 CONECT 60 20 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 22 CONECT 65 23 CONECT 66 23 CONECT 67 26 MASTER 0 0 0 0 0 0 0 0 67 0 136 0 END SMILES for NP0029878 (stolonoxide D)[H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@]([H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])C1([H])[H] INCHI for NP0029878 (stolonoxide D)InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-22(27-20)23-18-16-21(28-29-23)19-24(25)26/h2,5-8,20-23H,1,3-4,9-19H2,(H,25,26)/b6-5+,8-7-/t20-,21-,22+,23-/m0/s1 3D Structure for NP0029878 (stolonoxide D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C24H38O5 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 406.5630 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 406.27192 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | 2-[(3S,6S)-6-[(2R,5S)-5-[(7Z,9E)-tetradeca-7,9,13-trien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(3S,6S)-6-[(2R,5S)-5-[(7Z,9E)-tetradeca-7,9,13-trien-1-yl]oxolan-2-yl]-1,2-dioxan-3-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)C([H])([H])[C@@]1([H])OO[C@@]([H])(C([H])([H])C1([H])[H])[C@]1([H])O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(\[H])/C(/[H])=C(\[H])C([H])([H])C([H])([H])C([H])=C([H])[H])C([H])([H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C24H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-20-15-17-22(27-20)23-18-16-21(28-29-23)19-24(25)26/h2,5-8,20-23H,1,3-4,9-19H2,(H,25,26)/b6-5+,8-7-/t20-,21-,22+,23-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | AAJUINQOJSADQB-XWRMGCPZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organoheterocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Dioxanes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | 1,2-dioxanes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | 1,2-dioxanes | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 8518002 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10342543 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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