Showing NP-Card for plumbagoside D (NP0043554)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:55:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:19:18 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043554 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | plumbagoside D | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | plumbagoside D is found in Plumbago zeylanica. It was first documented in 2013 (Cong, H. -J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043554 (plumbagoside D)Mrv1652306212102553D 64 66 0 0 0 0 999 V2000 6.5162 -0.3164 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 -0.3814 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 -1.3668 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.9776 -2.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2560 -1.8038 -1.9401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8723 -1.3494 -2.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6848 -1.7655 -3.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -2.4939 -4.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.1922 -4.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -1.8578 -1.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3559 -1.2039 -0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0743 -2.2970 0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -2.0107 1.9805 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4542 -2.2044 3.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9419 -3.5545 3.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -1.2630 3.0588 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3371 0.1969 3.3589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5698 0.7696 2.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 2.1859 2.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4353 2.4985 3.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 2.0191 3.3991 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4538 2.5824 2.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7178 1.9309 1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 2.3732 0.9148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0582 3.1388 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 2.8310 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6681 2.5452 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -3.5035 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -4.6674 0.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 -3.2646 -1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 0.3836 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 0.7266 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 1.7867 -0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0755 -1.2544 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 -0.1271 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 0.4876 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -2.3356 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -1.0043 -3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -2.8668 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -1.6900 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 -0.2513 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -1.5208 -5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -1.6753 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -0.9064 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -0.3286 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -1.0093 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.6951 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -2.0901 4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -3.6959 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -1.6133 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -1.3471 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 0.7452 3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 0.2753 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 2.6227 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 2.3052 4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.9224 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 3.6531 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 2.2289 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.3263 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 2.7655 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 3.9220 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 2.9186 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -4.6017 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -4.0271 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 28 30 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 24 25 1 0 0 0 0 28 29 2 3 0 0 0 10 30 1 0 0 0 0 26 27 1 0 0 0 0 19 26 1 0 0 0 0 26 24 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 14 16 1 0 0 0 0 6 7 1 0 0 0 0 24 22 1 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 22 21 1 0 0 0 0 14 15 1 0 0 0 0 21 20 1 0 0 0 0 14 13 1 0 0 0 0 3 2 2 0 0 0 0 2 32 1 0 0 0 0 32 31 1 0 0 0 0 4 31 1 0 0 0 0 20 19 1 0 0 0 0 32 33 2 0 0 0 0 13 12 1 0 0 0 0 2 1 1 0 0 0 0 19 18 1 0 0 0 0 19 54 1 1 0 0 0 22 57 1 1 0 0 0 23 58 1 0 0 0 0 24 59 1 6 0 0 0 25 60 1 0 0 0 0 26 61 1 1 0 0 0 27 62 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 14 48 1 1 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 15 49 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 29 63 1 0 0 0 0 10 43 1 6 0 0 0 30 64 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 6 0 0 0 9 42 1 0 0 0 0 4 38 1 6 0 0 0 3 37 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 M END 3D MOL for NP0043554 (plumbagoside D)RDKit 3D 64 66 0 0 0 0 0 0 0 0999 V2000 6.5162 -0.3164 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 -0.3814 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 -1.3668 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.9776 -2.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2560 -1.8038 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -1.3494 -2.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6848 -1.7655 -3.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -2.4939 -4.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.1922 -4.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -1.8578 -1.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3559 -1.2039 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.2970 0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -2.0107 1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -2.2044 3.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9419 -3.5545 3.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -1.2630 3.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.1969 3.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 0.7696 2.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 2.1859 2.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4353 2.4985 3.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 2.0191 3.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 2.5824 2.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7178 1.9309 1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 2.3732 0.9148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0582 3.1388 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 2.8310 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6681 2.5452 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -3.5035 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -4.6674 0.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 -3.2646 -1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 0.3836 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 0.7266 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 1.7867 -0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0755 -1.2544 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 -0.1271 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 0.4876 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -2.3356 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -1.0043 -3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -2.8668 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -1.6900 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 -0.2513 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -1.5208 -5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -1.6753 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -0.9064 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -0.3286 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -1.0093 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.6951 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -2.0901 4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -3.6959 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -1.6133 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -1.3471 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 0.7452 3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 0.2753 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 2.6227 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 2.3052 4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.9224 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 3.6531 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 2.2289 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.3263 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 2.7655 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 3.9220 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 2.9186 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -4.6017 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -4.0271 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 28 30 1 0 22 23 1 0 10 11 1 0 11 12 1 0 12 28 1 0 24 25 1 0 28 29 2 3 10 30 1 0 26 27 1 0 19 26 1 0 26 24 1 0 5 6 1 0 6 10 1 0 14 16 1 0 6 7 1 0 24 22 1 0 7 9 1 0 16 17 1 0 7 8 2 0 17 18 1 0 5 4 1 0 4 3 1 0 22 21 1 0 14 15 1 0 21 20 1 0 14 13 1 0 3 2 2 0 2 32 1 0 32 31 1 0 4 31 1 0 20 19 1 0 32 33 2 0 13 12 1 0 2 1 1 0 19 18 1 0 19 54 1 1 22 57 1 1 23 58 1 0 24 59 1 6 25 60 1 0 26 61 1 1 27 62 1 0 21 55 1 0 21 56 1 0 14 48 1 1 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 15 49 1 0 13 46 1 0 13 47 1 0 11 44 1 0 11 45 1 0 29 63 1 0 10 43 1 6 30 64 1 0 5 39 1 0 5 40 1 0 6 41 1 6 9 42 1 0 4 38 1 6 3 37 1 0 1 34 1 0 1 35 1 0 1 36 1 0 M END 3D SDF for NP0043554 (plumbagoside D)Mrv1652306212102553D 64 66 0 0 0 0 999 V2000 6.5162 -0.3164 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 -0.3814 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 -1.3668 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.9776 -2.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2560 -1.8038 -1.9401 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8723 -1.3494 -2.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6848 -1.7655 -3.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -2.4939 -4.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.1922 -4.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -1.8578 -1.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3559 -1.2039 -0.2226 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0743 -2.2970 0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -2.0107 1.9805 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4542 -2.2044 3.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9419 -3.5545 3.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -1.2630 3.0588 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3371 0.1969 3.3589 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5698 0.7696 2.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 2.1859 2.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4353 2.4985 3.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 2.0191 3.3991 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4538 2.5824 2.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7178 1.9309 1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 2.3732 0.9148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0582 3.1388 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 2.8310 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6681 2.5452 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -3.5035 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -4.6674 0.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 -3.2646 -1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 0.3836 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 0.7266 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 1.7867 -0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0755 -1.2544 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 -0.1271 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 0.4876 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -2.3356 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -1.0043 -3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -2.8668 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -1.6900 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 -0.2513 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -1.5208 -5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -1.6753 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -0.9064 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -0.3286 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -1.0093 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.6951 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -2.0901 4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -3.6959 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -1.6133 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -1.3471 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 0.7452 3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 0.2753 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 2.6227 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 2.3052 4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.9224 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 3.6531 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 2.2289 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.3263 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 2.7655 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 3.9220 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 2.9186 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -4.6017 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -4.0271 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 28 30 1 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 24 25 1 0 0 0 0 28 29 2 3 0 0 0 10 30 1 0 0 0 0 26 27 1 0 0 0 0 19 26 1 0 0 0 0 26 24 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 14 16 1 0 0 0 0 6 7 1 0 0 0 0 24 22 1 0 0 0 0 7 9 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 5 4 1 0 0 0 0 4 3 1 0 0 0 0 22 21 1 0 0 0 0 14 15 1 0 0 0 0 21 20 1 0 0 0 0 14 13 1 0 0 0 0 3 2 2 0 0 0 0 2 32 1 0 0 0 0 32 31 1 0 0 0 0 4 31 1 0 0 0 0 20 19 1 0 0 0 0 32 33 2 0 0 0 0 13 12 1 0 0 0 0 2 1 1 0 0 0 0 19 18 1 0 0 0 0 19 54 1 1 0 0 0 22 57 1 1 0 0 0 23 58 1 0 0 0 0 24 59 1 6 0 0 0 25 60 1 0 0 0 0 26 61 1 1 0 0 0 27 62 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 14 48 1 1 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 15 49 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 29 63 1 0 0 0 0 10 43 1 6 0 0 0 30 64 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 6 0 0 0 9 42 1 0 0 0 0 4 38 1 6 0 0 0 3 37 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 M END > <DATABASE_ID> NP0043554 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC(=O)[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])[C@@]1([H])N([H])C(=N[H])N(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C20H31N3O10/c1-9-4-11(33-18(9)30)5-12(17(28)29)13-7-23(20(21)22-13)6-10(24)2-3-31-19-16(27)15(26)14(25)8-32-19/h4,10-16,19,24-27H,2-3,5-8H2,1H3,(H2,21,22)(H,28,29)/t10-,11+,12-,13+,14-,15+,16-,19+/m1/s1 > <INCHI_KEY> GSQGGVXWVLMSPQ-NPTVPTJVSA-N > <FORMULA> C20H31N3O10 > <MOLECULAR_WEIGHT> 473.479 > <EXACT_MASS> 473.20094421 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 64 > <JCHEM_AVERAGE_POLARIZABILITY> 45.44293828866846 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-2-[(4R)-1-[(2R)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-2-iminoimidazolidin-4-yl]-3-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propanoic acid > <ALOGPS_LOGP> -1.74 > <JCHEM_LOGP> -3.8011325564906877 > <ALOGPS_LOGS> -2.61 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.236180329388748 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.6876257958767016 > <JCHEM_PKA_STRONGEST_BASIC> 11.09937886063365 > <JCHEM_POLAR_SURFACE_AREA> 202.1 > <JCHEM_REFRACTIVITY> 120.87650000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.18e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-2-[(4R)-1-[(2R)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-2-iminoimidazolidin-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043554 (plumbagoside D)RDKit 3D 64 66 0 0 0 0 0 0 0 0999 V2000 6.5162 -0.3164 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 -0.3814 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 -1.3668 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 -0.9776 -2.5233 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2560 -1.8038 -1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -1.3494 -2.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6848 -1.7655 -3.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4118 -2.4939 -4.5553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.1922 -4.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -1.8578 -1.6296 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3559 -1.2039 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0743 -2.2970 0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 -2.0107 1.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 -2.2044 3.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9419 -3.5545 3.0534 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6628 -1.2630 3.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 0.1969 3.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 0.7696 2.3025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4147 2.1859 2.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4353 2.4985 3.5725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 2.0191 3.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 2.5824 2.1506 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7178 1.9309 1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 2.3732 0.9148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0582 3.1388 -0.2048 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1392 2.8310 1.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6681 2.5452 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0837 -3.5035 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -4.6674 0.4843 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 -3.2646 -1.2888 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 0.3836 -2.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 0.7266 -1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 1.7867 -0.6925 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0755 -1.2544 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 -0.1271 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1527 0.4876 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1756 -2.3356 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4269 -1.0043 -3.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 -2.8668 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -1.6900 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8425 -0.2513 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3856 -1.5208 -5.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2692 -1.6753 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 -0.9064 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 -0.3286 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0325 -1.0093 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4314 -2.6951 2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -2.0901 4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -3.6959 2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 -1.6133 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -1.3471 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 0.7452 3.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 0.2753 4.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 2.6227 2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 2.3052 4.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7718 0.9224 3.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 3.6531 2.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 2.2289 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 1.3263 0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 2.7655 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 3.9220 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 2.9186 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 -4.6017 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2287 -4.0271 -1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 28 30 1 0 22 23 1 0 10 11 1 0 11 12 1 0 12 28 1 0 24 25 1 0 28 29 2 3 10 30 1 0 26 27 1 0 19 26 1 0 26 24 1 0 5 6 1 0 6 10 1 0 14 16 1 0 6 7 1 0 24 22 1 0 7 9 1 0 16 17 1 0 7 8 2 0 17 18 1 0 5 4 1 0 4 3 1 0 22 21 1 0 14 15 1 0 21 20 1 0 14 13 1 0 3 2 2 0 2 32 1 0 32 31 1 0 4 31 1 0 20 19 1 0 32 33 2 0 13 12 1 0 2 1 1 0 19 18 1 0 19 54 1 1 22 57 1 1 23 58 1 0 24 59 1 6 25 60 1 0 26 61 1 1 27 62 1 0 21 55 1 0 21 56 1 0 14 48 1 1 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 15 49 1 0 13 46 1 0 13 47 1 0 11 44 1 0 11 45 1 0 29 63 1 0 10 43 1 6 30 64 1 0 5 39 1 0 5 40 1 0 6 41 1 6 9 42 1 0 4 38 1 6 3 37 1 0 1 34 1 0 1 35 1 0 1 36 1 0 M END PDB for NP0043554 (plumbagoside D)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 6.516 -0.316 -0.480 0.00 0.00 C+0 HETATM 2 C UNK 0 5.251 -0.381 -1.239 0.00 0.00 C+0 HETATM 3 C UNK 0 4.722 -1.367 -1.963 0.00 0.00 C+0 HETATM 4 C UNK 0 3.407 -0.978 -2.523 0.00 0.00 C+0 HETATM 5 C UNK 0 2.256 -1.804 -1.940 0.00 0.00 C+0 HETATM 6 C UNK 0 0.872 -1.349 -2.463 0.00 0.00 C+0 HETATM 7 C UNK 0 0.685 -1.766 -3.901 0.00 0.00 C+0 HETATM 8 O UNK 0 1.412 -2.494 -4.555 0.00 0.00 O+0 HETATM 9 O UNK 0 -0.392 -1.192 -4.472 0.00 0.00 O+0 HETATM 10 C UNK 0 -0.317 -1.858 -1.630 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.356 -1.204 -0.223 0.00 0.00 C+0 HETATM 12 N UNK 0 0.074 -2.297 0.653 0.00 0.00 N+0 HETATM 13 C UNK 0 0.596 -2.011 1.980 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.454 -2.204 3.089 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.942 -3.555 3.053 0.00 0.00 O+0 HETATM 16 C UNK 0 -1.663 -1.263 3.059 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.337 0.197 3.359 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.570 0.770 2.303 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.415 2.186 2.465 0.00 0.00 C+0 HETATM 20 O UNK 0 0.435 2.498 3.572 0.00 0.00 O+0 HETATM 21 C UNK 0 1.769 2.019 3.399 0.00 0.00 C+0 HETATM 22 C UNK 0 2.454 2.582 2.151 0.00 0.00 C+0 HETATM 23 O UNK 0 3.718 1.931 1.989 0.00 0.00 O+0 HETATM 24 C UNK 0 1.573 2.373 0.915 0.00 0.00 C+0 HETATM 25 O UNK 0 2.058 3.139 -0.205 0.00 0.00 O+0 HETATM 26 C UNK 0 0.139 2.831 1.182 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.668 2.545 0.028 0.00 0.00 O+0 HETATM 28 C UNK 0 0.084 -3.503 0.015 0.00 0.00 C+0 HETATM 29 N UNK 0 0.313 -4.667 0.484 0.00 0.00 N+0 HETATM 30 N UNK 0 -0.196 -3.265 -1.289 0.00 0.00 N+0 HETATM 31 O UNK 0 3.256 0.384 -2.099 0.00 0.00 O+0 HETATM 32 C UNK 0 4.295 0.727 -1.291 0.00 0.00 C+0 HETATM 33 O UNK 0 4.384 1.787 -0.693 0.00 0.00 O+0 HETATM 34 H UNK 0 7.075 -1.254 -0.556 0.00 0.00 H+0 HETATM 35 H UNK 0 6.319 -0.127 0.580 0.00 0.00 H+0 HETATM 36 H UNK 0 7.153 0.488 -0.863 0.00 0.00 H+0 HETATM 37 H UNK 0 5.176 -2.336 -2.121 0.00 0.00 H+0 HETATM 38 H UNK 0 3.427 -1.004 -3.617 0.00 0.00 H+0 HETATM 39 H UNK 0 2.420 -2.867 -2.158 0.00 0.00 H+0 HETATM 40 H UNK 0 2.280 -1.690 -0.850 0.00 0.00 H+0 HETATM 41 H UNK 0 0.843 -0.251 -2.463 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.386 -1.521 -5.397 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.269 -1.675 -2.139 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.380 -0.906 0.022 0.00 0.00 H+0 HETATM 45 H UNK 0 0.293 -0.329 -0.152 0.00 0.00 H+0 HETATM 46 H UNK 0 1.032 -1.009 2.017 0.00 0.00 H+0 HETATM 47 H UNK 0 1.431 -2.695 2.175 0.00 0.00 H+0 HETATM 48 H UNK 0 0.049 -2.090 4.056 0.00 0.00 H+0 HETATM 49 H UNK 0 -1.285 -3.696 2.147 0.00 0.00 H+0 HETATM 50 H UNK 0 -2.387 -1.613 3.806 0.00 0.00 H+0 HETATM 51 H UNK 0 -2.176 -1.347 2.095 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.281 0.745 3.462 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.785 0.275 4.302 0.00 0.00 H+0 HETATM 54 H UNK 0 -1.402 2.623 2.658 0.00 0.00 H+0 HETATM 55 H UNK 0 2.344 2.305 4.287 0.00 0.00 H+0 HETATM 56 H UNK 0 1.772 0.922 3.389 0.00 0.00 H+0 HETATM 57 H UNK 0 2.649 3.653 2.284 0.00 0.00 H+0 HETATM 58 H UNK 0 4.108 2.229 1.142 0.00 0.00 H+0 HETATM 59 H UNK 0 1.597 1.326 0.596 0.00 0.00 H+0 HETATM 60 H UNK 0 2.928 2.765 -0.463 0.00 0.00 H+0 HETATM 61 H UNK 0 0.135 3.922 1.305 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.160 2.919 -0.720 0.00 0.00 H+0 HETATM 63 H UNK 0 0.500 -4.602 1.489 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.229 -4.027 -1.950 0.00 0.00 H+0 CONECT 1 2 34 35 36 CONECT 2 3 32 1 CONECT 3 4 2 37 CONECT 4 5 3 31 38 CONECT 5 6 4 39 40 CONECT 6 5 10 7 41 CONECT 7 6 9 8 CONECT 8 7 CONECT 9 7 42 CONECT 10 11 30 6 43 CONECT 11 10 12 44 45 CONECT 12 11 28 13 CONECT 13 14 12 46 47 CONECT 14 16 15 13 48 CONECT 15 14 49 CONECT 16 14 17 50 51 CONECT 17 16 18 52 53 CONECT 18 17 19 CONECT 19 26 20 18 54 CONECT 20 21 19 CONECT 21 22 20 55 56 CONECT 22 23 24 21 57 CONECT 23 22 58 CONECT 24 25 26 22 59 CONECT 25 24 60 CONECT 26 27 19 24 61 CONECT 27 26 62 CONECT 28 30 12 29 CONECT 29 28 63 CONECT 30 28 10 64 CONECT 31 32 4 CONECT 32 2 31 33 CONECT 33 32 CONECT 34 1 CONECT 35 1 CONECT 36 1 CONECT 37 3 CONECT 38 4 CONECT 39 5 CONECT 40 5 CONECT 41 6 CONECT 42 9 CONECT 43 10 CONECT 44 11 CONECT 45 11 CONECT 46 13 CONECT 47 13 CONECT 48 14 CONECT 49 15 CONECT 50 16 CONECT 51 16 CONECT 52 17 CONECT 53 17 CONECT 54 19 CONECT 55 21 CONECT 56 21 CONECT 57 22 CONECT 58 23 CONECT 59 24 CONECT 60 25 CONECT 61 26 CONECT 62 27 CONECT 63 29 CONECT 64 30 MASTER 0 0 0 0 0 0 0 0 64 0 132 0 END SMILES for NP0043554 (plumbagoside D)[H]OC(=O)[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])[C@@]1([H])N([H])C(=N[H])N(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H] INCHI for NP0043554 (plumbagoside D)InChI=1S/C20H31N3O10/c1-9-4-11(33-18(9)30)5-12(17(28)29)13-7-23(20(21)22-13)6-10(24)2-3-31-19-16(27)15(26)14(25)8-32-19/h4,10-16,19,24-27H,2-3,5-8H2,1H3,(H2,21,22)(H,28,29)/t10-,11+,12-,13+,14-,15+,16-,19+/m1/s1 3D Structure for NP0043554 (plumbagoside D) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C20H31N3O10 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 473.4790 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 473.20094 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R)-2-[(4R)-1-[(2R)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-2-iminoimidazolidin-4-yl]-3-[(2R)-4-methyl-5-oxo-2,5-dihydrofuran-2-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R)-2-[(4R)-1-[(2R)-2-hydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}butyl]-2-iminoimidazolidin-4-yl]-3-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC(=O)[C@]([H])(C([H])([H])[C@@]1([H])OC(=O)C(=C1[H])C([H])([H])[H])[C@@]1([H])N([H])C(=N[H])N(C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])O[C@@]2([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C1([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C20H31N3O10/c1-9-4-11(33-18(9)30)5-12(17(28)29)13-7-23(20(21)22-13)6-10(24)2-3-31-19-16(27)15(26)14(25)8-32-19/h4,10-16,19,24-27H,2-3,5-8H2,1H3,(H2,21,22)(H,28,29)/t10-,11+,12-,13+,14-,15+,16-,19+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | GSQGGVXWVLMSPQ-NPTVPTJVSA-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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