Showing NP-Card for plumbagoside C (NP0043553)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:55:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043553 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | plumbagoside C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | plumbagoside C is found in Plumbago zeylanica. It was first documented in 2013 (Cong, H. -J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043553 (plumbagoside C)Mrv1652306212102553D 64 66 0 0 0 0 999 V2000 2.0086 -3.1072 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -2.7756 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -3.9633 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -1.5498 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -0.2715 3.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3914 0.1337 3.9877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2314 1.0844 3.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1064 2.0242 3.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 3.1860 3.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 1.4511 4.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.8612 2.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3878 2.4460 1.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8051 2.0029 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 2.8458 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7453 2.1282 -2.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9574 1.4001 -1.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 1.3071 -2.7722 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2940 -0.0503 -2.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4247 -0.9109 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.2144 -1.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3694 -2.9838 -2.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -3.1848 -3.8871 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3800 -3.8927 -3.7177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0547 -4.0112 -4.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -3.1310 -2.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4517 -3.8936 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -2.9149 -1.4183 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3173 -2.1766 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 1.0049 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 0.3581 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.8324 2.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -3.4351 3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 -2.2687 4.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -3.9184 4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -3.6926 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -4.7123 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -4.4241 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -1.4472 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -0.3339 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -0.7200 4.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 0.6634 4.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 0.5190 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 2.1543 5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 2.6249 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 3.5365 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 2.0312 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 3.5915 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 3.3991 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 2.9324 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 0.9190 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 1.1166 -3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 1.9145 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 0.0444 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -0.4901 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.1222 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -3.7906 -4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.2264 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 -4.9114 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -4.2712 -4.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 -2.1798 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -3.4631 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.8903 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -1.2253 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -0.3045 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 0 0 0 14 13 1 0 0 0 0 29 31 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 25 26 1 0 0 0 0 29 30 2 3 0 0 0 11 31 1 0 0 0 0 27 28 1 0 0 0 0 20 27 1 0 0 0 0 27 25 1 0 0 0 0 14 15 1 0 0 0 0 31 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 25 23 1 0 0 0 0 7 8 1 0 0 0 0 15 17 1 0 0 0 0 5 4 1 0 0 0 0 23 22 1 0 0 0 0 4 2 2 3 0 0 0 17 18 1 0 0 0 0 2 1 1 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 22 21 1 0 0 0 0 8 10 1 0 0 0 0 15 16 1 0 0 0 0 8 9 2 0 0 0 0 20 19 1 0 0 0 0 20 55 1 1 0 0 0 23 58 1 1 0 0 0 24 59 1 0 0 0 0 25 60 1 6 0 0 0 26 61 1 0 0 0 0 27 62 1 1 0 0 0 28 63 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 6 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 16 50 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 30 64 1 0 0 0 0 11 44 1 1 0 0 0 5 39 1 1 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 6 0 0 0 4 38 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 10 43 1 0 0 0 0 M END 3D MOL for NP0043553 (plumbagoside C)RDKit 3D 64 66 0 0 0 0 0 0 0 0999 V2000 2.0086 -3.1072 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -2.7756 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -3.9633 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -1.5498 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -0.2715 3.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3914 0.1337 3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 1.0844 3.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1064 2.0242 3.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 3.1860 3.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 1.4511 4.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.8612 2.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3878 2.4460 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 2.0029 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 2.8458 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 2.1282 -2.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9574 1.4001 -1.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 1.3071 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -0.0503 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -0.9109 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.2144 -1.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3694 -2.9838 -2.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -3.1848 -3.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.8927 -3.7177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0547 -4.0112 -4.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -3.1310 -2.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4517 -3.8936 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -2.9149 -1.4183 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3173 -2.1766 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 1.0049 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 0.3581 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.8324 2.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -3.4351 3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 -2.2687 4.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -3.9184 4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -3.6926 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -4.7123 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -4.4241 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -1.4472 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -0.3339 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -0.7200 4.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 0.6634 4.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 0.5190 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 2.1543 5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 2.6249 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 3.5365 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 2.0312 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 3.5915 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 3.3991 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 2.9324 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 0.9190 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 1.1166 -3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 1.9145 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 0.0444 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -0.4901 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.1222 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -3.7906 -4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.2264 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 -4.9114 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -4.2712 -4.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 -2.1798 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -3.4631 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.8903 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -1.2253 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -0.3045 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 14 13 1 0 29 31 1 0 23 24 1 0 11 12 1 0 12 13 1 0 13 29 1 0 25 26 1 0 29 30 2 3 11 31 1 0 27 28 1 0 20 27 1 0 27 25 1 0 14 15 1 0 31 5 1 0 5 6 1 0 6 7 1 0 7 11 1 0 25 23 1 0 7 8 1 0 15 17 1 0 5 4 1 0 23 22 1 0 4 2 2 3 17 18 1 0 2 1 1 0 18 19 1 0 2 3 1 0 22 21 1 0 8 10 1 0 15 16 1 0 8 9 2 0 20 19 1 0 20 55 1 1 23 58 1 1 24 59 1 0 25 60 1 6 26 61 1 0 27 62 1 1 28 63 1 0 22 56 1 0 22 57 1 0 14 47 1 0 14 48 1 0 15 49 1 6 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 16 50 1 0 12 45 1 0 12 46 1 0 30 64 1 0 11 44 1 1 5 39 1 1 6 40 1 0 6 41 1 0 7 42 1 6 4 38 1 0 1 32 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 10 43 1 0 M END 3D SDF for NP0043553 (plumbagoside C)Mrv1652306212102553D 64 66 0 0 0 0 999 V2000 2.0086 -3.1072 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -2.7756 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -3.9633 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -1.5498 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -0.2715 3.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3914 0.1337 3.9877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2314 1.0844 3.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1064 2.0242 3.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 3.1860 3.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 1.4511 4.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.8612 2.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3878 2.4460 1.0329 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8051 2.0029 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 2.8458 -0.7749 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7453 2.1282 -2.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9574 1.4001 -1.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 1.3071 -2.7722 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2940 -0.0503 -2.1738 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4247 -0.9109 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.2144 -1.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3694 -2.9838 -2.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -3.1848 -3.8871 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3800 -3.8927 -3.7177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0547 -4.0112 -4.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -3.1310 -2.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4517 -3.8936 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -2.9149 -1.4183 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3173 -2.1766 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 1.0049 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 0.3581 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.8324 2.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -3.4351 3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 -2.2687 4.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -3.9184 4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -3.6926 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -4.7123 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -4.4241 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -1.4472 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -0.3339 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -0.7200 4.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 0.6634 4.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 0.5190 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 2.1543 5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 2.6249 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 3.5365 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 2.0312 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 3.5915 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 3.3991 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 2.9324 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 0.9190 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 1.1166 -3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 1.9145 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 0.0444 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -0.4901 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.1222 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -3.7906 -4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.2264 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 -4.9114 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -4.2712 -4.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 -2.1798 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -3.4631 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.8903 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -1.2253 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -0.3045 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 0 0 0 14 13 1 0 0 0 0 29 31 1 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 29 1 0 0 0 0 25 26 1 0 0 0 0 29 30 2 3 0 0 0 11 31 1 0 0 0 0 27 28 1 0 0 0 0 20 27 1 0 0 0 0 27 25 1 0 0 0 0 14 15 1 0 0 0 0 31 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 25 23 1 0 0 0 0 7 8 1 0 0 0 0 15 17 1 0 0 0 0 5 4 1 0 0 0 0 23 22 1 0 0 0 0 4 2 2 3 0 0 0 17 18 1 0 0 0 0 2 1 1 0 0 0 0 18 19 1 0 0 0 0 2 3 1 0 0 0 0 22 21 1 0 0 0 0 8 10 1 0 0 0 0 15 16 1 0 0 0 0 8 9 2 0 0 0 0 20 19 1 0 0 0 0 20 55 1 1 0 0 0 23 58 1 1 0 0 0 24 59 1 0 0 0 0 25 60 1 6 0 0 0 26 61 1 0 0 0 0 27 62 1 1 0 0 0 28 63 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 6 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 16 50 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 30 64 1 0 0 0 0 11 44 1 1 0 0 0 5 39 1 1 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 6 0 0 0 4 38 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 0 0 0 0 3 37 1 0 0 0 0 10 43 1 0 0 0 0 M END > <DATABASE_ID> NP0043553 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])N2C(=N[H])N(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@]12[H] > <INCHI_IDENTIFIER> InChI=1S/C20H33N3O8/c1-10(2)5-11-6-13(18(28)29)14-8-22(20(21)23(11)14)7-12(24)3-4-30-19-17(27)16(26)15(25)9-31-19/h5,11-17,19,21,24-27H,3-4,6-9H2,1-2H3,(H,28,29)/t11-,12+,13-,14+,15-,16+,17-,19+/m1/s1 > <INCHI_KEY> ROCRXXKTPUNFPT-AHXPJLOBSA-N > <FORMULA> C20H33N3O8 > <MOLECULAR_WEIGHT> 443.497 > <EXACT_MASS> 443.226765035 > <JCHEM_ACCEPTOR_COUNT> 11 > <JCHEM_ATOM_COUNT> 64 > <JCHEM_AVERAGE_POLARIZABILITY> 45.07606022085585 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (5S,7R,7aR)-2-[(2S)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-3-imino-5-(2-methylprop-1-en-1-yl)-hexahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid > <ALOGPS_LOGP> -1.60 > <JCHEM_LOGP> -3.1102362449018277 > <ALOGPS_LOGS> -2.28 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.269381549484565 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.9599118664555304 > <JCHEM_PKA_STRONGEST_BASIC> 11.006235887932286 > <JCHEM_POLAR_SURFACE_AREA> 167.01000000000002 > <JCHEM_REFRACTIVITY> 119.68490000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.32e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (5S,7R,7aR)-2-[(2S)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-3-imino-5-(2-methylprop-1-en-1-yl)-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043553 (plumbagoside C)RDKit 3D 64 66 0 0 0 0 0 0 0 0999 V2000 2.0086 -3.1072 3.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -2.7756 2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -3.9633 1.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4719 -1.5498 2.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7916 -0.2715 3.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3914 0.1337 3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 1.0844 3.1165 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1064 2.0242 3.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 3.1860 3.5869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 1.4511 4.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.8612 2.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3878 2.4460 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8051 2.0029 0.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 2.8458 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 2.1282 -2.0721 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9574 1.4001 -1.9095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6514 1.3071 -2.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -0.0503 -2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -0.9109 -2.2212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -2.2144 -1.7159 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3694 -2.9838 -2.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 -3.1848 -3.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -3.8927 -3.7177 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0547 -4.0112 -4.9714 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -3.1310 -2.7226 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4517 -3.8936 -2.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4896 -2.9149 -1.4183 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3173 -2.1766 -0.5074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4909 1.0049 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5038 0.3581 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8658 0.8324 2.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9405 -3.4351 3.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 -2.2687 4.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 -3.9184 4.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1882 -3.6926 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0759 -4.7123 2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 -4.4241 1.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -1.4472 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 -0.3339 3.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9746 -0.7200 4.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0098 0.6634 4.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8482 0.5190 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2818 2.1543 5.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 2.6249 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4754 3.5365 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2869 2.0312 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 3.5915 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 3.3991 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 2.9324 -2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 0.9190 -1.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 1.1166 -3.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 1.9145 -2.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 0.0444 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5121 -0.4901 -2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 -2.1222 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -3.7906 -4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 -2.2264 -4.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 -4.9114 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9696 -4.2712 -4.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 -2.1798 -3.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 -3.4631 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3038 -3.8903 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -1.2253 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 -0.3045 1.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 21 20 1 0 14 13 1 0 29 31 1 0 23 24 1 0 11 12 1 0 12 13 1 0 13 29 1 0 25 26 1 0 29 30 2 3 11 31 1 0 27 28 1 0 20 27 1 0 27 25 1 0 14 15 1 0 31 5 1 0 5 6 1 0 6 7 1 0 7 11 1 0 25 23 1 0 7 8 1 0 15 17 1 0 5 4 1 0 23 22 1 0 4 2 2 3 17 18 1 0 2 1 1 0 18 19 1 0 2 3 1 0 22 21 1 0 8 10 1 0 15 16 1 0 8 9 2 0 20 19 1 0 20 55 1 1 23 58 1 1 24 59 1 0 25 60 1 6 26 61 1 0 27 62 1 1 28 63 1 0 22 56 1 0 22 57 1 0 14 47 1 0 14 48 1 0 15 49 1 6 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 16 50 1 0 12 45 1 0 12 46 1 0 30 64 1 0 11 44 1 1 5 39 1 1 6 40 1 0 6 41 1 0 7 42 1 6 4 38 1 0 1 32 1 0 1 33 1 0 1 34 1 0 3 35 1 0 3 36 1 0 3 37 1 0 10 43 1 0 M END PDB for NP0043553 (plumbagoside C)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 2.009 -3.107 3.628 0.00 0.00 C+0 HETATM 2 C UNK 0 0.987 -2.776 2.575 0.00 0.00 C+0 HETATM 3 C UNK 0 0.542 -3.963 1.762 0.00 0.00 C+0 HETATM 4 C UNK 0 0.472 -1.550 2.347 0.00 0.00 C+0 HETATM 5 C UNK 0 0.792 -0.272 3.075 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.391 0.134 3.988 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.231 1.084 3.116 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.106 2.024 3.884 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.332 3.186 3.587 0.00 0.00 O+0 HETATM 10 O UNK 0 -2.715 1.451 4.936 0.00 0.00 O+0 HETATM 11 C UNK 0 -0.130 1.861 2.423 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.388 2.446 1.033 0.00 0.00 C+0 HETATM 13 N UNK 0 0.805 2.003 0.293 0.00 0.00 N+0 HETATM 14 C UNK 0 1.323 2.846 -0.775 0.00 0.00 C+0 HETATM 15 C UNK 0 1.745 2.128 -2.072 0.00 0.00 C+0 HETATM 16 O UNK 0 2.957 1.400 -1.910 0.00 0.00 O+0 HETATM 17 C UNK 0 0.651 1.307 -2.772 0.00 0.00 C+0 HETATM 18 C UNK 0 0.294 -0.050 -2.174 0.00 0.00 C+0 HETATM 19 O UNK 0 1.425 -0.911 -2.221 0.00 0.00 O+0 HETATM 20 C UNK 0 1.149 -2.214 -1.716 0.00 0.00 C+0 HETATM 21 O UNK 0 0.369 -2.984 -2.635 0.00 0.00 O+0 HETATM 22 C UNK 0 1.037 -3.185 -3.887 0.00 0.00 C+0 HETATM 23 C UNK 0 2.380 -3.893 -3.718 0.00 0.00 C+0 HETATM 24 O UNK 0 3.055 -4.011 -4.971 0.00 0.00 O+0 HETATM 25 C UNK 0 3.257 -3.131 -2.723 0.00 0.00 C+0 HETATM 26 O UNK 0 4.452 -3.894 -2.473 0.00 0.00 O+0 HETATM 27 C UNK 0 2.490 -2.915 -1.418 0.00 0.00 C+0 HETATM 28 O UNK 0 3.317 -2.177 -0.507 0.00 0.00 O+0 HETATM 29 C UNK 0 1.491 1.005 0.949 0.00 0.00 C+0 HETATM 30 N UNK 0 2.504 0.358 0.505 0.00 0.00 N+0 HETATM 31 N UNK 0 0.866 0.832 2.144 0.00 0.00 N+0 HETATM 32 H UNK 0 2.941 -3.435 3.156 0.00 0.00 H+0 HETATM 33 H UNK 0 2.245 -2.269 4.286 0.00 0.00 H+0 HETATM 34 H UNK 0 1.641 -3.918 4.266 0.00 0.00 H+0 HETATM 35 H UNK 0 -0.188 -3.693 0.992 0.00 0.00 H+0 HETATM 36 H UNK 0 0.076 -4.712 2.410 0.00 0.00 H+0 HETATM 37 H UNK 0 1.400 -4.424 1.262 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.268 -1.447 1.554 0.00 0.00 H+0 HETATM 39 H UNK 0 1.717 -0.334 3.652 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.975 -0.720 4.351 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.010 0.663 4.871 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.848 0.519 2.408 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.282 2.154 5.319 0.00 0.00 H+0 HETATM 44 H UNK 0 0.318 2.625 3.074 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.475 3.537 1.075 0.00 0.00 H+0 HETATM 46 H UNK 0 -1.287 2.031 0.566 0.00 0.00 H+0 HETATM 47 H UNK 0 0.564 3.591 -1.042 0.00 0.00 H+0 HETATM 48 H UNK 0 2.183 3.399 -0.378 0.00 0.00 H+0 HETATM 49 H UNK 0 2.005 2.932 -2.773 0.00 0.00 H+0 HETATM 50 H UNK 0 2.861 0.919 -1.053 0.00 0.00 H+0 HETATM 51 H UNK 0 1.004 1.117 -3.795 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.258 1.915 -2.854 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.073 0.044 -1.150 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.512 -0.490 -2.773 0.00 0.00 H+0 HETATM 55 H UNK 0 0.590 -2.122 -0.780 0.00 0.00 H+0 HETATM 56 H UNK 0 0.380 -3.791 -4.522 0.00 0.00 H+0 HETATM 57 H UNK 0 1.154 -2.226 -4.408 0.00 0.00 H+0 HETATM 58 H UNK 0 2.214 -4.911 -3.346 0.00 0.00 H+0 HETATM 59 H UNK 0 3.970 -4.271 -4.742 0.00 0.00 H+0 HETATM 60 H UNK 0 3.597 -2.180 -3.149 0.00 0.00 H+0 HETATM 61 H UNK 0 4.858 -3.463 -1.692 0.00 0.00 H+0 HETATM 62 H UNK 0 2.304 -3.890 -0.954 0.00 0.00 H+0 HETATM 63 H UNK 0 3.097 -1.225 -0.643 0.00 0.00 H+0 HETATM 64 H UNK 0 2.775 -0.305 1.245 0.00 0.00 H+0 CONECT 1 2 32 33 34 CONECT 2 4 1 3 CONECT 3 2 35 36 37 CONECT 4 5 2 38 CONECT 5 31 6 4 39 CONECT 6 5 7 40 41 CONECT 7 6 11 8 42 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 43 CONECT 11 12 31 7 44 CONECT 12 11 13 45 46 CONECT 13 14 12 29 CONECT 14 13 15 47 48 CONECT 15 14 17 16 49 CONECT 16 15 50 CONECT 17 15 18 51 52 CONECT 18 17 19 53 54 CONECT 19 18 20 CONECT 20 21 27 19 55 CONECT 21 20 22 CONECT 22 23 21 56 57 CONECT 23 24 25 22 58 CONECT 24 23 59 CONECT 25 26 27 23 60 CONECT 26 25 61 CONECT 27 28 20 25 62 CONECT 28 27 63 CONECT 29 31 13 30 CONECT 30 29 64 CONECT 31 29 11 5 CONECT 32 1 CONECT 33 1 CONECT 34 1 CONECT 35 3 CONECT 36 3 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 6 CONECT 41 6 CONECT 42 7 CONECT 43 10 CONECT 44 11 CONECT 45 12 CONECT 46 12 CONECT 47 14 CONECT 48 14 CONECT 49 15 CONECT 50 16 CONECT 51 17 CONECT 52 17 CONECT 53 18 CONECT 54 18 CONECT 55 20 CONECT 56 22 CONECT 57 22 CONECT 58 23 CONECT 59 24 CONECT 60 25 CONECT 61 26 CONECT 62 27 CONECT 63 28 CONECT 64 30 MASTER 0 0 0 0 0 0 0 0 64 0 132 0 END SMILES for NP0043553 (plumbagoside C)[H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])N2C(=N[H])N(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@]12[H] INCHI for NP0043553 (plumbagoside C)InChI=1S/C20H33N3O8/c1-10(2)5-11-6-13(18(28)29)14-8-22(20(21)23(11)14)7-12(24)3-4-30-19-17(27)16(26)15(25)9-31-19/h5,11-17,19,21,24-27H,3-4,6-9H2,1-2H3,(H,28,29)/t11-,12+,13-,14+,15-,16+,17-,19+/m1/s1 3D Structure for NP0043553 (plumbagoside C) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H33N3O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 443.4970 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 443.22677 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (5S,7R,7aR)-2-[(2S)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-3-imino-5-(2-methylprop-1-en-1-yl)-hexahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (5S,7R,7aR)-2-[(2S)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-3-imino-5-(2-methylprop-1-en-1-yl)-tetrahydro-1H-pyrrolo[1,2-c]imidazole-7-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]1([H])C([H])([H])[C@@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])N2C(=N[H])N(C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@@]12[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H33N3O8/c1-10(2)5-11-6-13(18(28)29)14-8-22(20(21)23(11)14)7-12(24)3-4-30-19-17(27)16(26)15(25)9-31-19/h5,11-17,19,21,24-27H,3-4,6-9H2,1-2H3,(H,28,29)/t11-,12+,13-,14+,15-,16+,17-,19+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ROCRXXKTPUNFPT-AHXPJLOBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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