Showing NP-Card for (6S,9S)-roseoside (NP0042791)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:22:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0042791 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (6S,9S)-roseoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (6S,9S)-roseoside is found in Tithonia tagetiflora Desv. (Asteraceae). It was first documented in 2013 (Huynh, N. V., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0042791 ((6S,9S)-roseoside)Mrv1652306212102223D 57 58 0 0 0 0 999 V2000 -2.2125 -2.1363 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.4778 -1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -3.0046 -3.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -3.4693 -3.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -3.9493 -4.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -3.4103 -2.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6822 -2.2155 -1.0917 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5933 -2.3274 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -0.9029 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -2.2682 -0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0568 -3.4073 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -1.0312 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -0.9754 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 0.2472 2.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1697 0.7078 3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 1.3361 1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.3138 0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5442 1.6156 2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 1.5951 1.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7359 1.8847 2.9335 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2774 3.0928 3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 2.6217 0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5967 2.4781 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 2.4172 -0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5116 3.4760 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 2.3855 -0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0141 2.1162 -1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -1.0538 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -2.6131 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -2.4821 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -3.1609 -3.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -3.3372 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -4.3640 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -2.3158 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -1.4936 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -3.2585 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -0.7003 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.0368 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.9487 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -4.1607 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -0.1076 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.8927 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.0077 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.0017 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -0.0748 3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 1.5919 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 0.3216 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 0.5866 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 1.0825 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8087 1.9724 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 3.0010 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 3.6454 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6772 3.0980 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 1.4926 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 3.3976 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 3.3724 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 2.0770 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 0 0 0 24 22 1 0 0 0 0 22 19 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 6 7 1 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 10 1 0 0 0 0 10 7 1 0 0 0 0 4 5 2 0 0 0 0 22 23 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 10 12 1 0 0 0 0 26 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 20 21 1 0 0 0 0 7 8 1 1 0 0 0 6 4 1 0 0 0 0 7 9 1 0 0 0 0 17 26 1 0 0 0 0 10 11 1 1 0 0 0 19 20 1 0 0 0 0 17 16 1 0 0 0 0 17 47 1 6 0 0 0 22 52 1 1 0 0 0 23 53 1 0 0 0 0 24 54 1 6 0 0 0 25 55 1 0 0 0 0 26 56 1 1 0 0 0 27 57 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 19 48 1 6 0 0 0 21 51 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 3 31 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 1 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 M END 3D MOL for NP0042791 ((6S,9S)-roseoside)RDKit 3D 57 58 0 0 0 0 0 0 0 0999 V2000 -2.2125 -2.1363 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.4778 -1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -3.0046 -3.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -3.4693 -3.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -3.9493 -4.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -3.4103 -2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -2.2155 -1.0917 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5933 -2.3274 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -0.9029 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -2.2682 -0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0568 -3.4073 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -1.0312 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -0.9754 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 0.2472 2.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1697 0.7078 3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 1.3361 1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.3138 0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5442 1.6156 2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 1.5951 1.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7359 1.8847 2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2774 3.0928 3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 2.6217 0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5967 2.4781 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 2.4172 -0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5116 3.4760 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 2.3855 -0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0141 2.1162 -1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -1.0538 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -2.6131 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -2.4821 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -3.1609 -3.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -3.3372 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -4.3640 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -2.3158 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -1.4936 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -3.2585 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -0.7003 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.0368 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.9487 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -4.1607 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -0.1076 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.8927 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.0077 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.0017 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -0.0748 3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 1.5919 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 0.3216 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 0.5866 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 1.0825 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8087 1.9724 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 3.0010 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 3.6454 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6772 3.0980 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 1.4926 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 3.3976 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 3.3724 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 2.0770 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 24 22 1 0 22 19 1 0 19 18 1 0 18 17 1 0 6 7 1 0 4 3 1 0 3 2 2 0 2 10 1 0 10 7 1 0 4 5 2 0 22 23 1 0 2 1 1 0 24 25 1 0 10 12 1 0 26 27 1 0 12 13 2 0 13 14 1 0 14 16 1 0 14 15 1 0 20 21 1 0 7 8 1 1 6 4 1 0 7 9 1 0 17 26 1 0 10 11 1 1 19 20 1 0 17 16 1 0 17 47 1 6 22 52 1 1 23 53 1 0 24 54 1 6 25 55 1 0 26 56 1 1 27 57 1 0 20 49 1 0 20 50 1 0 19 48 1 6 21 51 1 0 6 32 1 0 6 33 1 0 3 31 1 0 1 28 1 0 1 29 1 0 1 30 1 0 12 41 1 0 13 42 1 0 14 43 1 1 15 44 1 0 15 45 1 0 15 46 1 0 8 34 1 0 8 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 9 39 1 0 11 40 1 0 M END 3D SDF for NP0042791 ((6S,9S)-roseoside)Mrv1652306212102223D 57 58 0 0 0 0 999 V2000 -2.2125 -2.1363 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.4778 -1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -3.0046 -3.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -3.4693 -3.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -3.9493 -4.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -3.4103 -2.0138 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6822 -2.2155 -1.0917 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5933 -2.3274 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -0.9029 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -2.2682 -0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0568 -3.4073 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -1.0312 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -0.9754 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 0.2472 2.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1697 0.7078 3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 1.3361 1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.3138 0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5442 1.6156 2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 1.5951 1.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7359 1.8847 2.9335 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2774 3.0928 3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 2.6217 0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5967 2.4781 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 2.4172 -0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5116 3.4760 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 2.3855 -0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0141 2.1162 -1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -1.0538 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -2.6131 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -2.4821 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -3.1609 -3.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -3.3372 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -4.3640 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -2.3158 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -1.4936 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -3.2585 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -0.7003 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.0368 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.9487 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -4.1607 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -0.1076 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.8927 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.0077 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.0017 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -0.0748 3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 1.5919 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 0.3216 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 0.5866 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 1.0825 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8087 1.9724 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 3.0010 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 3.6454 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6772 3.0980 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 1.4926 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 3.3976 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 3.3724 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 2.0770 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 0 0 0 24 22 1 0 0 0 0 22 19 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 6 7 1 0 0 0 0 4 3 1 0 0 0 0 3 2 2 0 0 0 0 2 10 1 0 0 0 0 10 7 1 0 0 0 0 4 5 2 0 0 0 0 22 23 1 0 0 0 0 2 1 1 0 0 0 0 24 25 1 0 0 0 0 10 12 1 0 0 0 0 26 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 20 21 1 0 0 0 0 7 8 1 1 0 0 0 6 4 1 0 0 0 0 7 9 1 0 0 0 0 17 26 1 0 0 0 0 10 11 1 1 0 0 0 19 20 1 0 0 0 0 17 16 1 0 0 0 0 17 47 1 6 0 0 0 22 52 1 1 0 0 0 23 53 1 0 0 0 0 24 54 1 6 0 0 0 25 55 1 0 0 0 0 26 56 1 1 0 0 0 27 57 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 19 48 1 6 0 0 0 21 51 1 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 3 31 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 1 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 11 40 1 0 0 0 0 M END > <DATABASE_ID> NP0042791 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]2(O[H])C(=C([H])C(=O)C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19-/m1/s1 > <INCHI_KEY> SWYRVCGNMNAFEK-QHRMVJDQSA-N > <FORMULA> C19H30O8 > <MOLECULAR_WEIGHT> 386.441 > <EXACT_MASS> 386.194067926 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 57 > <JCHEM_AVERAGE_POLARIZABILITY> 40.00069693492786 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one > <ALOGPS_LOGP> -0.30 > <JCHEM_LOGP> -0.3518366106666663 > <ALOGPS_LOGS> -2.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.017420338021633 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.183449896937358 > <JCHEM_PKA_STRONGEST_BASIC> -2.981083681947405 > <JCHEM_POLAR_SURFACE_AREA> 136.68 > <JCHEM_REFRACTIVITY> 97.3405 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 2.97e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0042791 ((6S,9S)-roseoside)RDKit 3D 57 58 0 0 0 0 0 0 0 0999 V2000 -2.2125 -2.1363 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 -2.4778 -1.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -3.0046 -3.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -3.4693 -3.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4596 -3.9493 -4.2881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 -3.4103 -2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6822 -2.2155 -1.0917 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5933 -2.3274 0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -0.9029 -1.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1553 -2.2682 -0.6982 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0568 -3.4073 0.1461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 -1.0312 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5721 -0.9754 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 0.2472 2.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1697 0.7078 3.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 1.3361 1.3124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.3138 0.9099 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5442 1.6156 2.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9399 1.5951 1.6546 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7359 1.8847 2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2774 3.0928 3.5432 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2482 2.6217 0.5522 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5967 2.4781 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 2.4172 -0.6389 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5116 3.4760 -1.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 2.3855 -0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0141 2.1162 -1.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -1.0538 -1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -2.6131 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 -2.4821 -2.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9343 -3.1609 -3.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -3.3372 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9159 -4.3640 -1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 -2.3158 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -1.4936 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -3.2585 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -0.7003 -2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0092 -0.0368 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.9487 -2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -4.1607 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 -0.1076 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.8927 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 -0.0077 2.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 1.0017 2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -0.0748 3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1249 1.5919 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 0.3216 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 0.5866 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 1.0825 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8087 1.9724 2.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3073 3.0010 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 3.6454 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6772 3.0980 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5641 1.4926 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7706 3.3976 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 3.3724 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 2.0770 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 26 24 1 0 24 22 1 0 22 19 1 0 19 18 1 0 18 17 1 0 6 7 1 0 4 3 1 0 3 2 2 0 2 10 1 0 10 7 1 0 4 5 2 0 22 23 1 0 2 1 1 0 24 25 1 0 10 12 1 0 26 27 1 0 12 13 2 0 13 14 1 0 14 16 1 0 14 15 1 0 20 21 1 0 7 8 1 1 6 4 1 0 7 9 1 0 17 26 1 0 10 11 1 1 19 20 1 0 17 16 1 0 17 47 1 6 22 52 1 1 23 53 1 0 24 54 1 6 25 55 1 0 26 56 1 1 27 57 1 0 20 49 1 0 20 50 1 0 19 48 1 6 21 51 1 0 6 32 1 0 6 33 1 0 3 31 1 0 1 28 1 0 1 29 1 0 1 30 1 0 12 41 1 0 13 42 1 0 14 43 1 1 15 44 1 0 15 45 1 0 15 46 1 0 8 34 1 0 8 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 9 39 1 0 11 40 1 0 M END PDB for NP0042791 ((6S,9S)-roseoside)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 -2.212 -2.136 -1.779 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.749 -2.478 -1.914 0.00 0.00 C+0 HETATM 3 C UNK 0 -0.299 -3.005 -3.067 0.00 0.00 C+0 HETATM 4 C UNK 0 1.100 -3.469 -3.217 0.00 0.00 C+0 HETATM 5 O UNK 0 1.460 -3.949 -4.288 0.00 0.00 O+0 HETATM 6 C UNK 0 2.012 -3.410 -2.014 0.00 0.00 C+0 HETATM 7 C UNK 0 1.682 -2.216 -1.092 0.00 0.00 C+0 HETATM 8 C UNK 0 2.593 -2.327 0.155 0.00 0.00 C+0 HETATM 9 C UNK 0 2.065 -0.903 -1.825 0.00 0.00 C+0 HETATM 10 C UNK 0 0.155 -2.268 -0.698 0.00 0.00 C+0 HETATM 11 O UNK 0 -0.057 -3.407 0.146 0.00 0.00 O+0 HETATM 12 C UNK 0 -0.251 -1.031 0.088 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.572 -0.975 1.395 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.984 0.247 2.177 0.00 0.00 C+0 HETATM 15 C UNK 0 0.170 0.708 3.061 0.00 0.00 C+0 HETATM 16 O UNK 0 -1.320 1.336 1.312 0.00 0.00 O+0 HETATM 17 C UNK 0 -2.694 1.314 0.910 0.00 0.00 C+0 HETATM 18 O UNK 0 -3.544 1.616 2.015 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.940 1.595 1.655 0.00 0.00 C+0 HETATM 20 C UNK 0 -5.736 1.885 2.934 0.00 0.00 C+0 HETATM 21 O UNK 0 -5.277 3.093 3.543 0.00 0.00 O+0 HETATM 22 C UNK 0 -5.248 2.622 0.552 0.00 0.00 C+0 HETATM 23 O UNK 0 -6.597 2.478 0.095 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.309 2.417 -0.639 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.512 3.476 -1.588 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.855 2.385 -0.181 0.00 0.00 C+0 HETATM 27 O UNK 0 -2.014 2.116 -1.315 0.00 0.00 O+0 HETATM 28 H UNK 0 -2.356 -1.054 -1.704 0.00 0.00 H+0 HETATM 29 H UNK 0 -2.638 -2.613 -0.890 0.00 0.00 H+0 HETATM 30 H UNK 0 -2.795 -2.482 -2.640 0.00 0.00 H+0 HETATM 31 H UNK 0 -0.934 -3.161 -3.933 0.00 0.00 H+0 HETATM 32 H UNK 0 3.045 -3.337 -2.375 0.00 0.00 H+0 HETATM 33 H UNK 0 1.916 -4.364 -1.481 0.00 0.00 H+0 HETATM 34 H UNK 0 3.651 -2.316 -0.133 0.00 0.00 H+0 HETATM 35 H UNK 0 2.436 -1.494 0.847 0.00 0.00 H+0 HETATM 36 H UNK 0 2.418 -3.259 0.704 0.00 0.00 H+0 HETATM 37 H UNK 0 1.418 -0.700 -2.684 0.00 0.00 H+0 HETATM 38 H UNK 0 2.009 -0.037 -1.156 0.00 0.00 H+0 HETATM 39 H UNK 0 3.096 -0.949 -2.195 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.318 -4.161 -0.408 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.270 -0.108 -0.485 0.00 0.00 H+0 HETATM 42 H UNK 0 -0.530 -1.893 1.982 0.00 0.00 H+0 HETATM 43 H UNK 0 -1.834 -0.008 2.821 0.00 0.00 H+0 HETATM 44 H UNK 0 1.038 1.002 2.460 0.00 0.00 H+0 HETATM 45 H UNK 0 0.479 -0.075 3.762 0.00 0.00 H+0 HETATM 46 H UNK 0 -0.125 1.592 3.637 0.00 0.00 H+0 HETATM 47 H UNK 0 -2.933 0.322 0.506 0.00 0.00 H+0 HETATM 48 H UNK 0 -5.209 0.587 1.314 0.00 0.00 H+0 HETATM 49 H UNK 0 -5.581 1.083 3.663 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.809 1.972 2.739 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.307 3.001 3.608 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.136 3.645 0.930 0.00 0.00 H+0 HETATM 53 H UNK 0 -6.677 3.098 -0.659 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.564 1.493 -1.172 0.00 0.00 H+0 HETATM 55 H UNK 0 -3.771 3.398 -2.223 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.561 3.372 0.198 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.108 2.077 -0.947 0.00 0.00 H+0 CONECT 1 2 28 29 30 CONECT 2 3 10 1 CONECT 3 4 2 31 CONECT 4 3 5 6 CONECT 5 4 CONECT 6 7 4 32 33 CONECT 7 6 10 8 9 CONECT 8 7 34 35 36 CONECT 9 7 37 38 39 CONECT 10 2 7 12 11 CONECT 11 10 40 CONECT 12 10 13 41 CONECT 13 12 14 42 CONECT 14 13 16 15 43 CONECT 15 14 44 45 46 CONECT 16 14 17 CONECT 17 18 26 16 47 CONECT 18 19 17 CONECT 19 22 18 20 48 CONECT 20 21 19 49 50 CONECT 21 20 51 CONECT 22 24 19 23 52 CONECT 23 22 53 CONECT 24 26 22 25 54 CONECT 25 24 55 CONECT 26 24 27 17 56 CONECT 27 26 57 CONECT 28 1 CONECT 29 1 CONECT 30 1 CONECT 31 3 CONECT 32 6 CONECT 33 6 CONECT 34 8 CONECT 35 8 CONECT 36 8 CONECT 37 9 CONECT 38 9 CONECT 39 9 CONECT 40 11 CONECT 41 12 CONECT 42 13 CONECT 43 14 CONECT 44 15 CONECT 45 15 CONECT 46 15 CONECT 47 17 CONECT 48 19 CONECT 49 20 CONECT 50 20 CONECT 51 21 CONECT 52 22 CONECT 53 23 CONECT 54 24 CONECT 55 25 CONECT 56 26 CONECT 57 27 MASTER 0 0 0 0 0 0 0 0 57 0 116 0 END SMILES for NP0042791 ((6S,9S)-roseoside)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]2(O[H])C(=C([H])C(=O)C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0042791 ((6S,9S)-roseoside)InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19-/m1/s1 3D Structure for NP0042791 ((6S,9S)-roseoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C19H30O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 386.4410 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 386.19407 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (4S)-4-hydroxy-3,5,5-trimethyl-4-[(1E,3R)-3-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}but-1-en-1-yl]cyclohex-2-en-1-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]([H])(C(\[H])=C(/[H])[C@@]2(O[H])C(=C([H])C(=O)C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C19H30O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-7,11,13-17,20,22-25H,8-9H2,1-4H3/b6-5+/t11-,13+,14+,15-,16+,17+,19-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | SWYRVCGNMNAFEK-QHRMVJDQSA-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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