Showing NP-Card for cryptomeridiol 11-alpha-L-rhamnoside (NP0025631)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:42:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025631 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | cryptomeridiol 11-alpha-L-rhamnoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | cryptomeridiol 11-alpha-L-rhamnoside is found in Cananga odorata. It was first documented in 2001 (Hsieh, T.-J., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025631 (cryptomeridiol 11-alpha-L-rhamnoside)Mrv1652306192119423D 65 67 0 0 0 0 999 V2000 6.4955 -0.8616 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -1.3843 0.5113 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5824 -0.8117 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.1880 2.7622 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2747 -0.7730 2.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 0.5832 2.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7279 0.7805 4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.6116 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.7797 1.9428 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4032 -0.1649 2.5095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9304 -0.0692 1.7634 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7907 -0.3079 0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3761 -1.7821 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.0730 -0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0876 -0.0286 -1.9621 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0936 1.0212 -2.4443 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3159 0.8661 -1.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1123 -0.2359 -2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.0944 -2.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.7435 -0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5953 0.6253 0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5535 -2.7196 2.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4949 -3.1281 3.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -3.3973 1.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4433 -4.8261 1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -2.9180 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0965 -3.4914 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 0.2338 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -1.2222 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -1.1647 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -1.0242 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -0.7482 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.0651 4.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 0.8471 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 1.7033 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 1.5920 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 2.6298 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.4073 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.8085 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 0.0807 3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -1.2026 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 0.9254 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -0.7876 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.4498 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -1.9860 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.1055 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -0.8519 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.8790 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 0.2076 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.0111 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 2.0174 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 1.0070 -3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -0.3078 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.0004 -3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -1.2175 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 2.2202 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 1.7263 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -0.3289 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 1.4094 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 -3.0726 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -2.5698 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -3.2137 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -5.0441 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -3.2851 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -4.4429 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 26 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 12 11 1 0 0 0 0 20 21 1 0 0 0 0 21 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 24 25 1 0 0 0 0 12 13 1 1 0 0 0 20 57 1 1 0 0 0 15 16 1 0 0 0 0 9 6 1 0 0 0 0 6 5 1 1 0 0 0 17 18 1 0 0 0 0 4 22 1 0 0 0 0 17 19 1 1 0 0 0 22 24 1 0 0 0 0 6 7 1 0 0 0 0 24 26 1 0 0 0 0 6 8 1 0 0 0 0 4 5 1 0 0 0 0 2 1 1 0 0 0 0 23 61 1 0 0 0 0 4 32 1 1 0 0 0 26 64 1 1 0 0 0 27 65 1 0 0 0 0 24 62 1 6 0 0 0 25 63 1 0 0 0 0 22 60 1 1 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 6 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 9 39 1 6 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 M END 3D MOL for NP0025631 (cryptomeridiol 11-alpha-L-rhamnoside)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 6.4955 -0.8616 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -1.3843 0.5113 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5824 -0.8117 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.1880 2.7622 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2747 -0.7730 2.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 0.5832 2.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7279 0.7805 4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.6116 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.7797 1.9428 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4032 -0.1649 2.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -0.0692 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -0.3079 0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3761 -1.7821 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.0730 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -0.0286 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 1.0212 -2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 0.8661 -1.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1123 -0.2359 -2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.0944 -2.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.7435 -0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5953 0.6253 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 -2.7196 2.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4949 -3.1281 3.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -3.3973 1.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4433 -4.8261 1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -2.9180 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0965 -3.4914 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 0.2338 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -1.2222 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -1.1647 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -1.0242 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -0.7482 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.0651 4.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 0.8471 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 1.7033 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 1.5920 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 2.6298 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.4073 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.8085 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 0.0807 3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -1.2026 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 0.9254 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -0.7876 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.4498 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -1.9860 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.1055 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -0.8519 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.8790 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 0.2076 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.0111 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 2.0174 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 1.0070 -3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -0.3078 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.0004 -3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -1.2175 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 2.2202 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 1.7263 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -0.3289 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 1.4094 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 -3.0726 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -2.5698 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -3.2137 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -5.0441 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -3.2851 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -4.4429 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 16 17 1 0 17 20 1 0 12 14 1 0 12 20 1 0 26 2 1 0 2 3 1 0 3 4 1 0 12 11 1 0 20 21 1 0 21 9 1 0 9 10 1 0 11 10 1 0 22 23 1 0 26 27 1 0 24 25 1 0 12 13 1 1 20 57 1 1 15 16 1 0 9 6 1 0 6 5 1 1 17 18 1 0 4 22 1 0 17 19 1 1 22 24 1 0 6 7 1 0 24 26 1 0 6 8 1 0 4 5 1 0 2 1 1 0 23 61 1 0 4 32 1 1 26 64 1 1 27 65 1 0 24 62 1 6 25 63 1 0 22 60 1 1 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 6 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 14 47 1 0 14 48 1 0 21 58 1 0 21 59 1 0 9 39 1 6 11 42 1 0 11 43 1 0 10 40 1 0 10 41 1 0 13 44 1 0 13 45 1 0 13 46 1 0 18 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 7 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 8 38 1 0 M END 3D SDF for NP0025631 (cryptomeridiol 11-alpha-L-rhamnoside)Mrv1652306192119423D 65 67 0 0 0 0 999 V2000 6.4955 -0.8616 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -1.3843 0.5113 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5824 -0.8117 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.1880 2.7622 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2747 -0.7730 2.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 0.5832 2.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7279 0.7805 4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.6116 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.7797 1.9428 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4032 -0.1649 2.5095 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9304 -0.0692 1.7634 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7907 -0.3079 0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3761 -1.7821 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.0730 -0.4353 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0876 -0.0286 -1.9621 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0936 1.0212 -2.4443 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3159 0.8661 -1.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1123 -0.2359 -2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.0944 -2.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.7435 -0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5953 0.6253 0.4038 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5535 -2.7196 2.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4949 -3.1281 3.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -3.3973 1.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4433 -4.8261 1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -2.9180 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0965 -3.4914 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 0.2338 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -1.2222 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -1.1647 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -1.0242 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -0.7482 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.0651 4.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 0.8471 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 1.7033 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 1.5920 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 2.6298 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.4073 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.8085 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 0.0807 3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -1.2026 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 0.9254 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -0.7876 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.4498 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -1.9860 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.1055 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -0.8519 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.8790 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 0.2076 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.0111 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 2.0174 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 1.0070 -3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -0.3078 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.0004 -3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -1.2175 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 2.2202 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 1.7263 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -0.3289 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 1.4094 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 -3.0726 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -2.5698 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -3.2137 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -5.0441 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -3.2851 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -4.4429 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 26 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 12 11 1 0 0 0 0 20 21 1 0 0 0 0 21 9 1 0 0 0 0 9 10 1 0 0 0 0 11 10 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 24 25 1 0 0 0 0 12 13 1 1 0 0 0 20 57 1 1 0 0 0 15 16 1 0 0 0 0 9 6 1 0 0 0 0 6 5 1 1 0 0 0 17 18 1 0 0 0 0 4 22 1 0 0 0 0 17 19 1 1 0 0 0 22 24 1 0 0 0 0 6 7 1 0 0 0 0 24 26 1 0 0 0 0 6 8 1 0 0 0 0 4 5 1 0 0 0 0 2 1 1 0 0 0 0 23 61 1 0 0 0 0 4 32 1 1 0 0 0 26 64 1 1 0 0 0 27 65 1 0 0 0 0 24 62 1 6 0 0 0 25 63 1 0 0 0 0 22 60 1 1 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 31 1 6 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 9 39 1 6 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 M END > <DATABASE_ID> NP0025631 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]3([H])C2([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17-,18-,20+,21+/m0/s1 > <INCHI_KEY> HUSBLOAZNQURFJ-OFRQTQLHSA-N > <FORMULA> C21H38O6 > <MOLECULAR_WEIGHT> 386.529 > <EXACT_MASS> 386.266838944 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_ATOM_COUNT> 65 > <JCHEM_AVERAGE_POLARIZABILITY> 42.421338199433684 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S,3S,4R,5R,6S)-2-({2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol > <ALOGPS_LOGP> 1.98 > <JCHEM_LOGP> 1.840240824999998 > <ALOGPS_LOGS> -2.88 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.272394201728233 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.22396787893495 > <JCHEM_PKA_STRONGEST_BASIC> -0.48999604710426803 > <JCHEM_POLAR_SURFACE_AREA> 99.38000000000001 > <JCHEM_REFRACTIVITY> 101.1357 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.06e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4R,5R,6S)-2-({2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025631 (cryptomeridiol 11-alpha-L-rhamnoside)RDKit 3D 65 67 0 0 0 0 0 0 0 0999 V2000 6.4955 -0.8616 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3825 -1.3843 0.5113 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5824 -0.8117 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 -1.1880 2.7622 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2747 -0.7730 2.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 0.5832 2.6531 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7279 0.7805 4.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8976 1.6116 2.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 0.7797 1.9428 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4032 -0.1649 2.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -0.0692 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -0.3079 0.2381 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3761 -1.7821 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.0730 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 -0.0286 -1.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0936 1.0212 -2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 0.8661 -1.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1123 -0.2359 -2.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.0944 -2.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 0.7435 -0.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5953 0.6253 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5535 -2.7196 2.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4949 -3.1281 3.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -3.3973 1.5815 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4433 -4.8261 1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 -2.9180 0.5727 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0965 -3.4914 -0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 0.2338 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -1.2222 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -1.1647 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 -1.0242 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -0.7482 3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.0651 4.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 0.8471 4.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1845 1.7033 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 1.5920 2.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 2.6298 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1837 1.4073 1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.8085 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2094 0.0807 3.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 -1.2026 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3589 0.9254 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -0.7876 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.4498 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 -1.9860 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -2.1055 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8756 -0.8519 -0.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.8790 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 0.2076 -2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8228 -1.0111 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 2.0174 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0426 1.0070 -3.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 -0.3078 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -0.0004 -3.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -1.2175 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 2.2202 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1586 1.7263 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -0.3289 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 1.4094 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4952 -3.0726 3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 -2.5698 3.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -3.2137 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -5.0441 2.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -3.2851 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -4.4429 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 15 14 1 0 16 17 1 0 17 20 1 0 12 14 1 0 12 20 1 0 26 2 1 0 2 3 1 0 3 4 1 0 12 11 1 0 20 21 1 0 21 9 1 0 9 10 1 0 11 10 1 0 22 23 1 0 26 27 1 0 24 25 1 0 12 13 1 1 20 57 1 1 15 16 1 0 9 6 1 0 6 5 1 1 17 18 1 0 4 22 1 0 17 19 1 1 22 24 1 0 6 7 1 0 24 26 1 0 6 8 1 0 4 5 1 0 2 1 1 0 23 61 1 0 4 32 1 1 26 64 1 1 27 65 1 0 24 62 1 6 25 63 1 0 22 60 1 1 1 28 1 0 1 29 1 0 1 30 1 0 2 31 1 6 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 14 47 1 0 14 48 1 0 21 58 1 0 21 59 1 0 9 39 1 6 11 42 1 0 11 43 1 0 10 40 1 0 10 41 1 0 13 44 1 0 13 45 1 0 13 46 1 0 18 53 1 0 18 54 1 0 18 55 1 0 19 56 1 0 7 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 8 38 1 0 M END PDB for NP0025631 (cryptomeridiol 11-alpha-L-rhamnoside)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 6.495 -0.862 -0.391 0.00 0.00 C+0 HETATM 2 C UNK 0 5.383 -1.384 0.511 0.00 0.00 C+0 HETATM 3 O UNK 0 5.582 -0.812 1.812 0.00 0.00 O+0 HETATM 4 C UNK 0 4.588 -1.188 2.762 0.00 0.00 C+0 HETATM 5 O UNK 0 3.275 -0.773 2.377 0.00 0.00 O+0 HETATM 6 C UNK 0 2.882 0.583 2.653 0.00 0.00 C+0 HETATM 7 C UNK 0 2.728 0.781 4.174 0.00 0.00 C+0 HETATM 8 C UNK 0 3.898 1.612 2.124 0.00 0.00 C+0 HETATM 9 C UNK 0 1.489 0.780 1.943 0.00 0.00 C+0 HETATM 10 C UNK 0 0.403 -0.165 2.510 0.00 0.00 C+0 HETATM 11 C UNK 0 -0.930 -0.069 1.763 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.791 -0.308 0.238 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.376 -1.782 0.023 0.00 0.00 C+0 HETATM 14 C UNK 0 -2.165 -0.073 -0.435 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.088 -0.029 -1.962 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.094 1.021 -2.444 0.00 0.00 C+0 HETATM 17 C UNK 0 0.316 0.866 -1.843 0.00 0.00 C+0 HETATM 18 C UNK 0 1.112 -0.236 -2.549 0.00 0.00 C+0 HETATM 19 O UNK 0 1.018 2.094 -2.119 0.00 0.00 O+0 HETATM 20 C UNK 0 0.226 0.744 -0.296 0.00 0.00 C+0 HETATM 21 C UNK 0 1.595 0.625 0.404 0.00 0.00 C+0 HETATM 22 C UNK 0 4.553 -2.720 2.935 0.00 0.00 C+0 HETATM 23 O UNK 0 3.495 -3.128 3.820 0.00 0.00 O+0 HETATM 24 C UNK 0 4.340 -3.397 1.581 0.00 0.00 C+0 HETATM 25 O UNK 0 4.443 -4.826 1.720 0.00 0.00 O+0 HETATM 26 C UNK 0 5.384 -2.918 0.573 0.00 0.00 C+0 HETATM 27 O UNK 0 5.096 -3.491 -0.706 0.00 0.00 O+0 HETATM 28 H UNK 0 6.489 0.234 -0.406 0.00 0.00 H+0 HETATM 29 H UNK 0 6.386 -1.222 -1.418 0.00 0.00 H+0 HETATM 30 H UNK 0 7.479 -1.165 -0.015 0.00 0.00 H+0 HETATM 31 H UNK 0 4.433 -1.024 0.097 0.00 0.00 H+0 HETATM 32 H UNK 0 4.851 -0.748 3.728 0.00 0.00 H+0 HETATM 33 H UNK 0 2.209 -0.065 4.638 0.00 0.00 H+0 HETATM 34 H UNK 0 3.701 0.847 4.673 0.00 0.00 H+0 HETATM 35 H UNK 0 2.184 1.703 4.404 0.00 0.00 H+0 HETATM 36 H UNK 0 4.826 1.592 2.706 0.00 0.00 H+0 HETATM 37 H UNK 0 3.498 2.630 2.183 0.00 0.00 H+0 HETATM 38 H UNK 0 4.184 1.407 1.088 0.00 0.00 H+0 HETATM 39 H UNK 0 1.155 1.809 2.141 0.00 0.00 H+0 HETATM 40 H UNK 0 0.209 0.081 3.560 0.00 0.00 H+0 HETATM 41 H UNK 0 0.755 -1.203 2.498 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.359 0.925 1.947 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.637 -0.788 2.199 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.025 -2.450 0.603 0.00 0.00 H+0 HETATM 45 H UNK 0 0.651 -1.986 0.336 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.471 -2.106 -1.014 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.876 -0.852 -0.131 0.00 0.00 H+0 HETATM 48 H UNK 0 -2.587 0.879 -0.087 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.081 0.208 -2.363 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.823 -1.011 -2.366 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.483 2.017 -2.192 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.043 1.007 -3.541 0.00 0.00 H+0 HETATM 53 H UNK 0 2.131 -0.308 -2.155 0.00 0.00 H+0 HETATM 54 H UNK 0 1.227 -0.000 -3.614 0.00 0.00 H+0 HETATM 55 H UNK 0 0.645 -1.218 -2.489 0.00 0.00 H+0 HETATM 56 H UNK 0 1.036 2.220 -3.083 0.00 0.00 H+0 HETATM 57 H UNK 0 -0.159 1.726 0.029 0.00 0.00 H+0 HETATM 58 H UNK 0 2.069 -0.329 0.154 0.00 0.00 H+0 HETATM 59 H UNK 0 2.252 1.409 0.013 0.00 0.00 H+0 HETATM 60 H UNK 0 5.495 -3.073 3.372 0.00 0.00 H+0 HETATM 61 H UNK 0 2.726 -2.570 3.583 0.00 0.00 H+0 HETATM 62 H UNK 0 3.326 -3.214 1.204 0.00 0.00 H+0 HETATM 63 H UNK 0 3.942 -5.044 2.531 0.00 0.00 H+0 HETATM 64 H UNK 0 6.373 -3.285 0.876 0.00 0.00 H+0 HETATM 65 H UNK 0 4.952 -4.443 -0.529 0.00 0.00 H+0 CONECT 1 2 28 29 30 CONECT 2 26 3 1 31 CONECT 3 2 4 CONECT 4 3 22 5 32 CONECT 5 6 4 CONECT 6 9 5 7 8 CONECT 7 6 33 34 35 CONECT 8 6 36 37 38 CONECT 9 21 10 6 39 CONECT 10 9 11 40 41 CONECT 11 12 10 42 43 CONECT 12 14 20 11 13 CONECT 13 12 44 45 46 CONECT 14 15 12 47 48 CONECT 15 14 16 49 50 CONECT 16 17 15 51 52 CONECT 17 16 20 18 19 CONECT 18 17 53 54 55 CONECT 19 17 56 CONECT 20 17 12 21 57 CONECT 21 20 9 58 59 CONECT 22 23 4 24 60 CONECT 23 22 61 CONECT 24 25 22 26 62 CONECT 25 24 63 CONECT 26 2 27 24 64 CONECT 27 26 65 CONECT 28 1 CONECT 29 1 CONECT 30 1 CONECT 31 2 CONECT 32 4 CONECT 33 7 CONECT 34 7 CONECT 35 7 CONECT 36 8 CONECT 37 8 CONECT 38 8 CONECT 39 9 CONECT 40 10 CONECT 41 10 CONECT 42 11 CONECT 43 11 CONECT 44 13 CONECT 45 13 CONECT 46 13 CONECT 47 14 CONECT 48 14 CONECT 49 15 CONECT 50 15 CONECT 51 16 CONECT 52 16 CONECT 53 18 CONECT 54 18 CONECT 55 18 CONECT 56 19 CONECT 57 20 CONECT 58 21 CONECT 59 21 CONECT 60 22 CONECT 61 23 CONECT 62 24 CONECT 63 25 CONECT 64 26 CONECT 65 27 MASTER 0 0 0 0 0 0 0 0 65 0 134 0 END SMILES for NP0025631 (cryptomeridiol 11-alpha-L-rhamnoside)[H]O[C@]1([H])[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]3([H])C2([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025631 (cryptomeridiol 11-alpha-L-rhamnoside)InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17-,18-,20+,21+/m0/s1 3D Structure for NP0025631 (cryptomeridiol 11-alpha-L-rhamnoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C21H38O6 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 386.5290 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 386.26684 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4R,5R,6S)-2-({2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-decahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4R,5R,6S)-2-({2-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-octahydronaphthalen-2-yl]propan-2-yl}oxy)-6-methyloxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]3([H])C2([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C21H38O6/c1-12-15(22)16(23)17(24)18(26-12)27-19(2,3)13-7-10-20(4)8-6-9-21(5,25)14(20)11-13/h12-18,22-25H,6-11H2,1-5H3/t12-,13+,14+,15-,16+,17-,18-,20+,21+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | HUSBLOAZNQURFJ-OFRQTQLHSA-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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