Showing NP-Card for Salinipostin J (NP0013689)
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Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-01-05 22:58:56 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-07-15 17:15:11 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0013689 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Salinipostin J | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Salinipostin J is found in Salinispora sp. Based on a literature review very few articles have been published on (3R,8aS)-5-ethyl-3-(tetradecyloxy)-1H,3H,6H,8H,8aH-3λ⁵-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0013689 (Salinipostin J)Mrv1652306242119493D 68 69 0 0 0 0 999 V2000 9.3036 -0.3059 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1781 -1.1755 -0.9251 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9893 -0.3037 -1.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5380 0.3817 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1549 -0.6168 1.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0580 -1.4998 0.6054 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8171 -0.7335 0.2361 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3154 0.0102 1.4361 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0613 0.7911 1.0312 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0322 -0.1835 0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2641 0.5575 0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0147 1.5308 -0.8752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1656 2.3196 -1.3232 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3175 1.5725 -1.8851 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8554 0.7195 -0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -0.1600 -1.5491 P 0 0 2 0 0 5 0 0 0 0 0 0 -3.6522 -0.9853 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 0.8012 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 1.4456 -1.1231 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2404 0.6805 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0769 1.6195 0.2934 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4211 0.9889 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9450 -0.2977 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3859 -1.2638 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8249 -0.3450 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 -1.1440 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 -2.0276 1.7089 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8312 -3.5106 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -1.2219 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2518 -0.7888 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2540 -0.2388 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 0.7148 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 -2.0019 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 -1.6765 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -0.8576 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 0.5106 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 1.0731 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 1.0531 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -0.0577 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -1.2615 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -2.0979 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -2.2213 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -1.5111 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 0.0096 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 0.6638 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.7423 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 1.3848 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.5115 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -0.9779 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -0.6208 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.1987 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 1.0285 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 1.0966 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 2.3060 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 3.0867 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 2.9511 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 0.9284 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 2.2232 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 1.7769 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5359 2.3762 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 0.1988 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9552 2.0025 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 2.4847 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -1.8338 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -1.9592 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 -4.0580 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -3.9305 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 -3.6473 0.4545 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 16 1 0 0 0 0 25 20 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END 3D MOL for NP0013689 (Salinipostin J)RDKit 3D 68 69 0 0 0 0 0 0 0 0999 V2000 9.3036 -0.3059 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1781 -1.1755 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 -0.3037 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.3817 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1549 -0.6168 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.4998 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -0.7335 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 0.0102 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 0.7911 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -0.1835 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 0.5575 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 1.5308 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 2.3196 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 1.5725 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.7195 -0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -0.1600 -1.5491 P 0 0 2 0 0 5 0 0 0 0 0 0 -3.6522 -0.9853 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 0.8012 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 1.4456 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2404 0.6805 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0769 1.6195 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4211 0.9889 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9450 -0.2977 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3859 -1.2638 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8249 -0.3450 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 -1.1440 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 -2.0276 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 -3.5106 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -1.2219 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2518 -0.7888 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2540 -0.2388 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 0.7148 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 -2.0019 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 -1.6765 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -0.8576 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 0.5106 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 1.0731 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 1.0531 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -0.0577 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -1.2615 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -2.0979 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -2.2213 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -1.5111 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 0.0096 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 0.6638 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.7423 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 1.3848 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.5115 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -0.9779 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -0.6208 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.1987 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 1.0285 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 1.0966 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 2.3060 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 3.0867 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 2.9511 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 0.9284 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 2.2232 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 1.7769 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5359 2.3762 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 0.1988 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9552 2.0025 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 2.4847 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -1.8338 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -1.9592 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 -4.0580 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -3.9305 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 -3.6473 0.4545 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 15 1 1 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 26 29 1 0 29 16 1 0 25 20 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 2 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 13 55 1 0 13 56 1 0 14 57 1 0 14 58 1 0 19 59 1 0 19 60 1 0 20 61 1 6 21 62 1 0 21 63 1 0 27 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END 3D SDF for NP0013689 (Salinipostin J)Mrv1652306242119493D 68 69 0 0 0 0 999 V2000 9.3036 -0.3059 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1781 -1.1755 -0.9251 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9893 -0.3037 -1.2044 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5380 0.3817 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1549 -0.6168 1.0807 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0580 -1.4998 0.6054 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8171 -0.7335 0.2361 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3154 0.0102 1.4361 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0613 0.7911 1.0312 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0322 -0.1835 0.5578 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2641 0.5575 0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0147 1.5308 -0.8752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1656 2.3196 -1.3232 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3175 1.5725 -1.8851 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8554 0.7195 -0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -0.1600 -1.5491 P 0 0 2 0 0 5 0 0 0 0 0 0 -3.6522 -0.9853 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 0.8012 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 1.4456 -1.1231 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2404 0.6805 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0769 1.6195 0.2934 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4211 0.9889 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9450 -0.2977 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3859 -1.2638 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8249 -0.3450 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 -1.1440 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 -2.0276 1.7089 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8312 -3.5106 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -1.2219 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2518 -0.7888 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2540 -0.2388 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 0.7148 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 -2.0019 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 -1.6765 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -0.8576 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 0.5106 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 1.0731 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 1.0531 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -0.0577 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -1.2615 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -2.0979 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -2.2213 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -1.5111 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 0.0096 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 0.6638 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.7423 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 1.3848 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.5115 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -0.9779 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -0.6208 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.1987 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 1.0285 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 1.0966 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 2.3060 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 3.0867 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 2.9511 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 0.9284 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 2.2232 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 1.7769 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5359 2.3762 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 0.1988 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9552 2.0025 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 2.4847 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -1.8338 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -1.9592 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 -4.0580 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -3.9305 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 -3.6473 0.4545 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 15 1 1 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 26 29 1 0 0 0 0 29 16 1 0 0 0 0 25 20 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 6 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <DATABASE_ID> NP0013689 > <DATABASE_NAME> NP-MRD > <SMILES> [H]C([H])([H])C([H])([H])C1=C2C(=O)OC([H])([H])[C@@]2([H])C([H])([H])O[P@@](=O)(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O1 > <INCHI_IDENTIFIER> InChI=1S/C22H39O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-19-17-25-22(23)21(19)20(4-2)28-29/h19H,3-18H2,1-2H3/t19-,29+/m0/s1 > <INCHI_KEY> YSWXFQGDHAFOMX-ADXZGYQBSA-N > <FORMULA> C22H39O6P > <MOLECULAR_WEIGHT> 430.522 > <EXACT_MASS> 430.248425974 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 68 > <JCHEM_AVERAGE_POLARIZABILITY> 48.25985600882317 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (3R,8aS)-5-ethyl-3-(tetradecyloxy)-1H,3H,6H,8H,8aH-3lambda5-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione > <ALOGPS_LOGP> 5.75 > <JCHEM_LOGP> 6.198711558666666 > <ALOGPS_LOGS> -5.43 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> -6.984936532874073 > <JCHEM_POLAR_SURFACE_AREA> 71.06 > <JCHEM_REFRACTIVITY> 114.76809999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.59e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (3R,8aS)-5-ethyl-3-(tetradecyloxy)-1H,8H,8aH-3lambda5-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0013689 (Salinipostin J)RDKit 3D 68 69 0 0 0 0 0 0 0 0999 V2000 9.3036 -0.3059 -0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1781 -1.1755 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9893 -0.3037 -1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.3817 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1549 -0.6168 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -1.4998 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -0.7335 0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 0.0102 1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 0.7911 1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0322 -0.1835 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 0.5575 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 1.5308 -0.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 2.3196 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 1.5725 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 0.7195 -0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1686 -0.1600 -1.5491 P 0 0 2 0 0 5 0 0 0 0 0 0 -3.6522 -0.9853 -2.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4108 0.8012 -2.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1002 1.4456 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2404 0.6805 -0.5397 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.0769 1.6195 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4211 0.9889 1.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9450 -0.2977 1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3859 -1.2638 2.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8249 -0.3450 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7952 -1.1440 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7204 -2.0276 1.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8312 -3.5106 1.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7717 -1.2219 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2518 -0.7888 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2540 -0.2388 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2833 0.7148 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9830 -2.0019 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 -1.6765 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1572 -0.8576 -1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 0.5106 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3250 1.0731 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6571 1.0531 -0.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8825 -0.0577 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 -1.2615 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -2.0979 -0.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -2.2213 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 -1.5111 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 0.0096 -0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 0.6638 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.7423 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 1.3848 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3573 1.5115 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -0.9779 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 -0.6208 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.1987 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6536 1.0285 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 1.0966 -1.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 2.3060 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 3.0867 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 2.9511 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 0.9284 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 2.2232 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 1.7769 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5359 2.3762 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8762 0.1988 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9552 2.0025 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4091 2.4847 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 -1.8338 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -1.9592 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1811 -4.0580 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8309 -3.9305 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 -3.6473 0.4545 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 15 1 1 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 26 29 1 0 29 16 1 0 25 20 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 2 34 1 0 3 35 1 0 3 36 1 0 4 37 1 0 4 38 1 0 5 39 1 0 5 40 1 0 6 41 1 0 6 42 1 0 7 43 1 0 7 44 1 0 8 45 1 0 8 46 1 0 9 47 1 0 9 48 1 0 10 49 1 0 10 50 1 0 11 51 1 0 11 52 1 0 12 53 1 0 12 54 1 0 13 55 1 0 13 56 1 0 14 57 1 0 14 58 1 0 19 59 1 0 19 60 1 0 20 61 1 6 21 62 1 0 21 63 1 0 27 64 1 0 27 65 1 0 28 66 1 0 28 67 1 0 28 68 1 0 M END PDB for NP0013689 (Salinipostin J)HEADER PROTEIN 24-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 24-JUN-21 0 HETATM 1 C UNK 0 9.304 -0.306 -0.384 0.00 0.00 C+0 HETATM 2 C UNK 0 8.178 -1.176 -0.925 0.00 0.00 C+0 HETATM 3 C UNK 0 6.989 -0.304 -1.204 0.00 0.00 C+0 HETATM 4 C UNK 0 6.538 0.382 0.040 0.00 0.00 C+0 HETATM 5 C UNK 0 6.155 -0.617 1.081 0.00 0.00 C+0 HETATM 6 C UNK 0 5.058 -1.500 0.605 0.00 0.00 C+0 HETATM 7 C UNK 0 3.817 -0.734 0.236 0.00 0.00 C+0 HETATM 8 C UNK 0 3.315 0.010 1.436 0.00 0.00 C+0 HETATM 9 C UNK 0 2.061 0.791 1.031 0.00 0.00 C+0 HETATM 10 C UNK 0 1.032 -0.184 0.558 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.264 0.558 0.203 0.00 0.00 C+0 HETATM 12 C UNK 0 0.015 1.531 -0.875 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.166 2.320 -1.323 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.317 1.573 -1.885 0.00 0.00 C+0 HETATM 15 O UNK 0 -2.855 0.720 -0.968 0.00 0.00 O+0 HETATM 16 P UNK 0 -4.169 -0.160 -1.549 0.00 0.00 P+0 HETATM 17 O UNK 0 -3.652 -0.985 -2.726 0.00 0.00 O+0 HETATM 18 O UNK 0 -5.411 0.801 -2.121 0.00 0.00 O+0 HETATM 19 C UNK 0 -6.100 1.446 -1.123 0.00 0.00 C+0 HETATM 20 C UNK 0 -7.240 0.681 -0.540 0.00 0.00 C+0 HETATM 21 C UNK 0 -8.077 1.619 0.293 0.00 0.00 C+0 HETATM 22 O UNK 0 -8.421 0.989 1.491 0.00 0.00 O+0 HETATM 23 C UNK 0 -7.945 -0.298 1.444 0.00 0.00 C+0 HETATM 24 O UNK 0 -8.386 -1.264 2.111 0.00 0.00 O+0 HETATM 25 C UNK 0 -6.825 -0.345 0.470 0.00 0.00 C+0 HETATM 26 C UNK 0 -5.795 -1.144 0.541 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.720 -2.028 1.709 0.00 0.00 C+0 HETATM 28 C UNK 0 -5.831 -3.511 1.331 0.00 0.00 C+0 HETATM 29 O UNK 0 -4.772 -1.222 -0.398 0.00 0.00 O+0 HETATM 30 H UNK 0 10.252 -0.789 -0.710 0.00 0.00 H+0 HETATM 31 H UNK 0 9.254 -0.239 0.728 0.00 0.00 H+0 HETATM 32 H UNK 0 9.283 0.715 -0.832 0.00 0.00 H+0 HETATM 33 H UNK 0 7.983 -2.002 -0.227 0.00 0.00 H+0 HETATM 34 H UNK 0 8.502 -1.677 -1.882 0.00 0.00 H+0 HETATM 35 H UNK 0 6.157 -0.858 -1.675 0.00 0.00 H+0 HETATM 36 H UNK 0 7.276 0.511 -1.927 0.00 0.00 H+0 HETATM 37 H UNK 0 7.325 1.073 0.436 0.00 0.00 H+0 HETATM 38 H UNK 0 5.657 1.053 -0.141 0.00 0.00 H+0 HETATM 39 H UNK 0 5.883 -0.058 1.999 0.00 0.00 H+0 HETATM 40 H UNK 0 7.025 -1.262 1.371 0.00 0.00 H+0 HETATM 41 H UNK 0 5.357 -2.098 -0.301 0.00 0.00 H+0 HETATM 42 H UNK 0 4.737 -2.221 1.411 0.00 0.00 H+0 HETATM 43 H UNK 0 3.076 -1.511 -0.100 0.00 0.00 H+0 HETATM 44 H UNK 0 3.994 0.010 -0.577 0.00 0.00 H+0 HETATM 45 H UNK 0 4.042 0.664 1.915 0.00 0.00 H+0 HETATM 46 H UNK 0 2.940 -0.742 2.189 0.00 0.00 H+0 HETATM 47 H UNK 0 1.748 1.385 1.887 0.00 0.00 H+0 HETATM 48 H UNK 0 2.357 1.512 0.216 0.00 0.00 H+0 HETATM 49 H UNK 0 0.805 -0.978 1.267 0.00 0.00 H+0 HETATM 50 H UNK 0 1.360 -0.621 -0.433 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.040 -0.199 -0.080 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.654 1.028 1.134 0.00 0.00 H+0 HETATM 53 H UNK 0 0.601 1.097 -1.714 0.00 0.00 H+0 HETATM 54 H UNK 0 0.720 2.306 -0.429 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.873 3.087 -2.079 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.468 2.951 -0.428 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.920 0.928 -2.727 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.064 2.223 -2.389 0.00 0.00 H+0 HETATM 59 H UNK 0 -5.453 1.777 -0.285 0.00 0.00 H+0 HETATM 60 H UNK 0 -6.536 2.376 -1.580 0.00 0.00 H+0 HETATM 61 H UNK 0 -7.876 0.199 -1.337 0.00 0.00 H+0 HETATM 62 H UNK 0 -8.955 2.002 -0.268 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.409 2.485 0.578 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.420 -1.834 2.511 0.00 0.00 H+0 HETATM 65 H UNK 0 -4.660 -1.959 2.158 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.181 -4.058 2.230 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.831 -3.930 1.077 0.00 0.00 H+0 HETATM 68 H UNK 0 -6.510 -3.647 0.455 0.00 0.00 H+0 CONECT 1 2 30 31 32 CONECT 2 1 3 33 34 CONECT 3 2 4 35 36 CONECT 4 3 5 37 38 CONECT 5 4 6 39 40 CONECT 6 5 7 41 42 CONECT 7 6 8 43 44 CONECT 8 7 9 45 46 CONECT 9 8 10 47 48 CONECT 10 9 11 49 50 CONECT 11 10 12 51 52 CONECT 12 11 13 53 54 CONECT 13 12 14 55 56 CONECT 14 13 15 57 58 CONECT 15 14 16 CONECT 16 15 17 18 29 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 59 60 CONECT 20 19 21 25 61 CONECT 21 20 22 62 63 CONECT 22 21 23 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 20 CONECT 26 25 27 29 CONECT 27 26 28 64 65 CONECT 28 27 66 67 68 CONECT 29 26 16 CONECT 30 1 CONECT 31 1 CONECT 32 1 CONECT 33 2 CONECT 34 2 CONECT 35 3 CONECT 36 3 CONECT 37 4 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 6 CONECT 43 7 CONECT 44 7 CONECT 45 8 CONECT 46 8 CONECT 47 9 CONECT 48 9 CONECT 49 10 CONECT 50 10 CONECT 51 11 CONECT 52 11 CONECT 53 12 CONECT 54 12 CONECT 55 13 CONECT 56 13 CONECT 57 14 CONECT 58 14 CONECT 59 19 CONECT 60 19 CONECT 61 20 CONECT 62 21 CONECT 63 21 CONECT 64 27 CONECT 65 27 CONECT 66 28 CONECT 67 28 CONECT 68 28 MASTER 0 0 0 0 0 0 0 0 68 0 138 0 END SMILES for NP0013689 (Salinipostin J)[H]C([H])([H])C([H])([H])C1=C2C(=O)OC([H])([H])[C@@]2([H])C([H])([H])O[P@@](=O)(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])O1 INCHI for NP0013689 (Salinipostin J)InChI=1S/C22H39O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-19-17-25-22(23)21(19)20(4-2)28-29/h19H,3-18H2,1-2H3/t19-,29+/m0/s1 3D Structure for NP0013689 (Salinipostin J) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C22H39O6P | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 430.5220 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 430.24843 Da | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (3R,8aS)-5-ethyl-3-(tetradecyloxy)-1H,3H,6H,8H,8aH-3lambda5-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (3R,8aS)-5-ethyl-3-(tetradecyloxy)-1H,8H,8aH-3lambda5-furo[3,4-e][1,3,2]dioxaphosphepine-3,6-dione | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | CCCCCCCCCCCCCCO[P@]1(=O)OC[C@@H]2COC(=O)C2=C(CC)O1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C22H39O6P/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-26-29(24)27-18-19-17-25-22(23)21(19)20(4-2)28-29/h19H,3-18H2,1-2H3/t19-,29+/m0/s1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | YSWXFQGDHAFOMX-ADXZGYQBSA-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 | NPA008390 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 35516699 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 129903201 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |