Showing NP-Card for (1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide (NP0331662)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2023-05-31 12:01:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2024-05-11 02:07:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0331662 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)Mrv1652306202120423D 69 74 0 0 0 0 999 V2000 3.1846 0.0754 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 0.6172 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2278 1.0473 -0.9437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0066 2.2435 -1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3434 2.7774 -2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 3.7560 -2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 3.9116 -4.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 3.0977 -4.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 2.4160 -4.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 3.3049 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 3.0328 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 3.7753 1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 1.8613 1.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3907 2.3796 1.8275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7707 1.4070 1.6640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4022 -0.0684 1.9307 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1186 -0.1967 3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -0.5284 1.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4957 -1.7117 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0869 -2.8204 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -2.4640 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -1.0168 1.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7033 -0.7379 2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -0.9579 1.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1522 -2.2878 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -2.5138 0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4834 -3.9167 0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6805 -4.1543 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -2.3607 1.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8434 -2.5479 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4296 -0.9722 2.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3635 -0.8862 3.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.7148 2.9932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9269 0.6282 3.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -0.8777 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -0.4202 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -1.2711 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 0.8373 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.2792 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 -0.7607 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 1.3126 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.2171 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 1.9190 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 4.2847 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 4.5284 -4.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.7211 -4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.5925 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.3153 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 2.6547 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 1.7216 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 1.5297 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 0.1492 4.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 0.3968 3.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -1.2310 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -0.9686 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -2.0803 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -3.8123 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 -3.1417 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -0.2162 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -1.7888 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3853 -4.6878 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -4.0471 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 -3.7731 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 -3.1217 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4540 -2.2293 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 -0.2002 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -0.0512 4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -1.3751 3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 0.7781 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 18 2 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 2 13 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 27 28 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 13 11 1 0 0 0 0 11 10 1 0 0 0 0 10 4 1 0 0 0 0 4 3 1 0 0 0 0 11 12 2 0 0 0 0 24 33 1 0 0 0 0 4 5 1 0 0 0 0 33 31 1 0 0 0 0 2 1 1 6 0 0 0 31 29 1 0 0 0 0 18 55 1 1 0 0 0 9 8 1 0 0 0 0 20 19 1 0 0 0 0 21 22 1 0 0 0 0 22 16 1 0 0 0 0 18 19 1 0 0 0 0 5 9 2 0 0 0 0 8 7 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 18 16 1 0 0 0 0 29 26 1 0 0 0 0 19 37 1 0 0 0 0 26 25 1 0 0 0 0 22 35 1 0 0 0 0 35 37 1 0 0 0 0 25 24 1 0 0 0 0 35 36 2 0 0 0 0 22 23 1 1 0 0 0 16 17 1 1 0 0 0 13 47 1 1 0 0 0 26 27 1 0 0 0 0 24 23 1 0 0 0 0 28 63 1 0 0 0 0 24 59 1 6 0 0 0 29 64 1 1 0 0 0 30 65 1 0 0 0 0 31 66 1 6 0 0 0 32 67 1 0 0 0 0 33 68 1 1 0 0 0 34 69 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 26 60 1 6 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 19 56 1 6 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 4 43 1 6 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 9 46 1 0 0 0 0 7 45 1 0 0 0 0 6 44 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 M END 3D MOL for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)RDKit 3D 69 74 0 0 0 0 0 0 0 0999 V2000 3.1846 0.0754 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 0.6172 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2278 1.0473 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 2.2435 -1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3434 2.7774 -2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 3.7560 -2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 3.9116 -4.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 3.0977 -4.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 2.4160 -4.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 3.3049 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 3.0328 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 3.7753 1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 1.8613 1.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3907 2.3796 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 1.4070 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -0.0684 1.9307 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1186 -0.1967 3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -0.5284 1.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4957 -1.7117 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0869 -2.8204 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -2.4640 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -1.0168 1.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7033 -0.7379 2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -0.9579 1.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1522 -2.2878 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -2.5138 0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4834 -3.9167 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6805 -4.1543 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -2.3607 1.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8434 -2.5479 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4296 -0.9722 2.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3635 -0.8862 3.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.7148 2.9932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9269 0.6282 3.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -0.8777 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -0.4202 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -1.2711 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 0.8373 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.2792 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 -0.7607 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 1.3126 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.2171 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 1.9190 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 4.2847 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 4.5284 -4.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.7211 -4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.5925 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.3153 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 2.6547 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 1.7216 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 1.5297 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 0.1492 4.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 0.3968 3.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -1.2310 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -0.9686 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -2.0803 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -3.8123 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 -3.1417 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -0.2162 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -1.7888 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3853 -4.6878 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -4.0471 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 -3.7731 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 -3.1217 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4540 -2.2293 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 -0.2002 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -0.0512 4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -1.3751 3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 0.7781 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 18 2 1 0 16 15 1 0 15 14 1 0 14 13 1 0 2 13 1 0 29 30 1 0 31 32 1 0 33 34 1 0 27 28 1 0 20 21 2 0 2 3 1 0 13 11 1 0 11 10 1 0 10 4 1 0 4 3 1 0 11 12 2 0 24 33 1 0 4 5 1 0 33 31 1 0 2 1 1 6 31 29 1 0 18 55 1 1 9 8 1 0 20 19 1 0 21 22 1 0 22 16 1 0 18 19 1 0 5 9 2 0 8 7 1 0 7 6 2 0 6 5 1 0 18 16 1 0 29 26 1 0 19 37 1 0 26 25 1 0 22 35 1 0 35 37 1 0 25 24 1 0 35 36 2 0 22 23 1 1 16 17 1 1 13 47 1 1 26 27 1 0 24 23 1 0 28 63 1 0 24 59 1 6 29 64 1 1 30 65 1 0 31 66 1 6 32 67 1 0 33 68 1 1 34 69 1 0 27 61 1 0 27 62 1 0 26 60 1 6 20 57 1 0 21 58 1 0 19 56 1 6 15 50 1 0 15 51 1 0 14 48 1 0 14 49 1 0 4 43 1 6 3 41 1 0 3 42 1 0 1 38 1 0 1 39 1 0 1 40 1 0 9 46 1 0 7 45 1 0 6 44 1 0 17 52 1 0 17 53 1 0 17 54 1 0 M END 3D SDF for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)Mrv1652306202120423D 69 74 0 0 0 0 999 V2000 3.1846 0.0754 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 0.6172 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2278 1.0473 -0.9437 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0066 2.2435 -1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3434 2.7774 -2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 3.7560 -2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 3.9116 -4.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 3.0977 -4.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 2.4160 -4.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 3.3049 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 3.0328 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 3.7753 1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 1.8613 1.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3907 2.3796 1.8275 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7707 1.4070 1.6640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4022 -0.0684 1.9307 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1186 -0.1967 3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -0.5284 1.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4957 -1.7117 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0869 -2.8204 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -2.4640 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -1.0168 1.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7033 -0.7379 2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -0.9579 1.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1522 -2.2878 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -2.5138 0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4834 -3.9167 0.1588 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6805 -4.1543 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -2.3607 1.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8434 -2.5479 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4296 -0.9722 2.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3635 -0.8862 3.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.7148 2.9932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9269 0.6282 3.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -0.8777 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -0.4202 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -1.2711 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 0.8373 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.2792 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 -0.7607 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 1.3126 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.2171 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 1.9190 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 4.2847 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 4.5284 -4.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.7211 -4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.5925 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.3153 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 2.6547 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 1.7216 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 1.5297 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 0.1492 4.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 0.3968 3.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -1.2310 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -0.9686 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -2.0803 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -3.8123 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 -3.1417 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -0.2162 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -1.7888 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3853 -4.6878 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -4.0471 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 -3.7731 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 -3.1217 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4540 -2.2293 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 -0.2002 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -0.0512 4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -1.3751 3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 0.7781 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 18 2 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 14 13 1 0 0 0 0 2 13 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 27 28 1 0 0 0 0 20 21 2 0 0 0 0 2 3 1 0 0 0 0 13 11 1 0 0 0 0 11 10 1 0 0 0 0 10 4 1 0 0 0 0 4 3 1 0 0 0 0 11 12 2 0 0 0 0 24 33 1 0 0 0 0 4 5 1 0 0 0 0 33 31 1 0 0 0 0 2 1 1 6 0 0 0 31 29 1 0 0 0 0 18 55 1 1 0 0 0 9 8 1 0 0 0 0 20 19 1 0 0 0 0 21 22 1 0 0 0 0 22 16 1 0 0 0 0 18 19 1 0 0 0 0 5 9 2 0 0 0 0 8 7 1 0 0 0 0 7 6 2 0 0 0 0 6 5 1 0 0 0 0 18 16 1 0 0 0 0 29 26 1 0 0 0 0 19 37 1 0 0 0 0 26 25 1 0 0 0 0 22 35 1 0 0 0 0 35 37 1 0 0 0 0 25 24 1 0 0 0 0 35 36 2 0 0 0 0 22 23 1 1 0 0 0 16 17 1 1 0 0 0 13 47 1 1 0 0 0 26 27 1 0 0 0 0 24 23 1 0 0 0 0 28 63 1 0 0 0 0 24 59 1 6 0 0 0 29 64 1 1 0 0 0 30 65 1 0 0 0 0 31 66 1 6 0 0 0 32 67 1 0 0 0 0 33 68 1 1 0 0 0 34 69 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 26 60 1 6 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 19 56 1 6 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 4 43 1 6 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 9 46 1 0 0 0 0 7 45 1 0 0 0 0 6 44 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 M END > <DATABASE_ID> NP0331662 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]23C([H])=C([H])[C@@]([H])(OC2=O)[C@@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C26H32O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h4-5,7-8,11,13-20,22,27-30H,3,6,9-10H2,1-2H3/t13-,14-,15+,16+,17+,18-,19+,20+,22-,24+,25-,26+/m1/s1 > <INCHI_KEY> ZHUNNEPKAYTEID-WVHOZIAZSA-N > <FORMULA> C26H32O11 > <MOLECULAR_WEIGHT> 520.531 > <EXACT_MASS> 520.19446185 > <JCHEM_ACCEPTOR_COUNT> 8 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 51.38683455517273 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 4 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1R,2S,3R,5S,8S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,14-dioxatetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadec-15-ene-7,13-dione > <ALOGPS_LOGP> 0.55 > <JCHEM_LOGP> 0.3836496759999998 > <ALOGPS_LOGS> -2.81 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 13.199382320383037 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.208737742023375 > <JCHEM_PKA_STRONGEST_BASIC> -2.864634417941994 > <JCHEM_POLAR_SURFACE_AREA> 165.12 > <JCHEM_REFRACTIVITY> 122.63750000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.00e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,3R,5S,8S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,14-dioxatetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadec-15-ene-7,13-dione > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)RDKit 3D 69 74 0 0 0 0 0 0 0 0999 V2000 3.1846 0.0754 0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 0.6172 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2278 1.0473 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 2.2435 -1.5085 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3434 2.7774 -2.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 3.7560 -2.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0214 3.9116 -4.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 3.0977 -4.9098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 2.4160 -4.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 3.3049 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 3.0328 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 3.7753 1.3955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 1.8613 1.3584 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3907 2.3796 1.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7707 1.4070 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -0.0684 1.9307 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1186 -0.1967 3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -0.5284 1.1344 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4957 -1.7117 0.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0869 -2.8204 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1837 -2.4640 1.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6219 -1.0168 1.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7033 -0.7379 2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 -0.9579 1.8431 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1522 -2.2878 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4490 -2.5138 0.7809 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4834 -3.9167 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6805 -4.1543 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5319 -2.3607 1.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8434 -2.5479 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4296 -0.9722 2.4971 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.3635 -0.8862 3.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0081 -0.7148 2.9932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9269 0.6282 3.4948 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 -0.8777 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -0.4202 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -1.2711 -0.6851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 0.8373 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5792 -0.2792 1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 -0.7607 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 1.3126 -0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.2171 -1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 1.9190 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1617 4.2847 -2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 4.5284 -4.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.7211 -4.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3367 1.5925 2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 3.3153 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4769 2.6547 2.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 1.7216 2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 1.5297 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 0.1492 4.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 0.3968 3.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -1.2310 3.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 -0.9686 1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -2.0803 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3462 -3.8123 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 -3.1417 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -0.2162 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6277 -1.7888 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3853 -4.6878 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 -4.0471 -0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 -3.7731 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3977 -3.1217 2.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4540 -2.2293 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 -0.2002 1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1418 -0.0512 4.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7838 -1.3751 3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9801 0.7781 3.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 18 2 1 0 16 15 1 0 15 14 1 0 14 13 1 0 2 13 1 0 29 30 1 0 31 32 1 0 33 34 1 0 27 28 1 0 20 21 2 0 2 3 1 0 13 11 1 0 11 10 1 0 10 4 1 0 4 3 1 0 11 12 2 0 24 33 1 0 4 5 1 0 33 31 1 0 2 1 1 6 31 29 1 0 18 55 1 1 9 8 1 0 20 19 1 0 21 22 1 0 22 16 1 0 18 19 1 0 5 9 2 0 8 7 1 0 7 6 2 0 6 5 1 0 18 16 1 0 29 26 1 0 19 37 1 0 26 25 1 0 22 35 1 0 35 37 1 0 25 24 1 0 35 36 2 0 22 23 1 1 16 17 1 1 13 47 1 1 26 27 1 0 24 23 1 0 28 63 1 0 24 59 1 6 29 64 1 1 30 65 1 0 31 66 1 6 32 67 1 0 33 68 1 1 34 69 1 0 27 61 1 0 27 62 1 0 26 60 1 6 20 57 1 0 21 58 1 0 19 56 1 6 15 50 1 0 15 51 1 0 14 48 1 0 14 49 1 0 4 43 1 6 3 41 1 0 3 42 1 0 1 38 1 0 1 39 1 0 1 40 1 0 9 46 1 0 7 45 1 0 6 44 1 0 17 52 1 0 17 53 1 0 17 54 1 0 M END PDB for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 3.185 0.075 0.294 0.00 0.00 C+0 HETATM 2 C UNK 0 1.732 0.617 0.448 0.00 0.00 C+0 HETATM 3 C UNK 0 1.228 1.047 -0.944 0.00 0.00 C+0 HETATM 4 C UNK 0 2.007 2.244 -1.508 0.00 0.00 C+0 HETATM 5 C UNK 0 1.343 2.777 -2.743 0.00 0.00 C+0 HETATM 6 C UNK 0 0.310 3.756 -2.825 0.00 0.00 C+0 HETATM 7 C UNK 0 0.021 3.912 -4.159 0.00 0.00 C+0 HETATM 8 O UNK 0 0.805 3.098 -4.910 0.00 0.00 O+0 HETATM 9 C UNK 0 1.603 2.416 -4.050 0.00 0.00 C+0 HETATM 10 O UNK 0 2.194 3.305 -0.555 0.00 0.00 O+0 HETATM 11 C UNK 0 2.493 3.033 0.732 0.00 0.00 C+0 HETATM 12 O UNK 0 3.209 3.775 1.395 0.00 0.00 O+0 HETATM 13 C UNK 0 1.762 1.861 1.358 0.00 0.00 C+0 HETATM 14 C UNK 0 0.391 2.380 1.827 0.00 0.00 C+0 HETATM 15 C UNK 0 -0.771 1.407 1.664 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.402 -0.068 1.931 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.119 -0.197 3.458 0.00 0.00 C+0 HETATM 18 C UNK 0 0.890 -0.528 1.134 0.00 0.00 C+0 HETATM 19 C UNK 0 0.496 -1.712 0.200 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.087 -2.820 1.038 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.184 -2.464 1.725 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.622 -1.017 1.518 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.703 -0.738 2.386 0.00 0.00 O+0 HETATM 24 C UNK 0 -4.009 -0.958 1.843 0.00 0.00 C+0 HETATM 25 O UNK 0 -4.152 -2.288 1.353 0.00 0.00 O+0 HETATM 26 C UNK 0 -5.449 -2.514 0.781 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.483 -3.917 0.159 0.00 0.00 C+0 HETATM 28 O UNK 0 -6.681 -4.154 -0.574 0.00 0.00 O+0 HETATM 29 C UNK 0 -6.532 -2.361 1.863 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.843 -2.548 1.320 0.00 0.00 O+0 HETATM 31 C UNK 0 -6.430 -0.972 2.497 0.00 0.00 C+0 HETATM 32 O UNK 0 -7.364 -0.886 3.585 0.00 0.00 O+0 HETATM 33 C UNK 0 -5.008 -0.715 2.993 0.00 0.00 C+0 HETATM 34 O UNK 0 -4.927 0.628 3.495 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.711 -0.878 -0.053 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.660 -0.420 -0.677 0.00 0.00 O+0 HETATM 37 O UNK 0 -0.554 -1.271 -0.685 0.00 0.00 O+0 HETATM 38 H UNK 0 3.884 0.837 -0.063 0.00 0.00 H+0 HETATM 39 H UNK 0 3.579 -0.279 1.254 0.00 0.00 H+0 HETATM 40 H UNK 0 3.225 -0.761 -0.412 0.00 0.00 H+0 HETATM 41 H UNK 0 0.168 1.313 -0.899 0.00 0.00 H+0 HETATM 42 H UNK 0 1.301 0.217 -1.658 0.00 0.00 H+0 HETATM 43 H UNK 0 3.013 1.919 -1.801 0.00 0.00 H+0 HETATM 44 H UNK 0 -0.162 4.285 -2.007 0.00 0.00 H+0 HETATM 45 H UNK 0 -0.675 4.528 -4.710 0.00 0.00 H+0 HETATM 46 H UNK 0 2.291 1.721 -4.513 0.00 0.00 H+0 HETATM 47 H UNK 0 2.337 1.593 2.257 0.00 0.00 H+0 HETATM 48 H UNK 0 0.121 3.315 1.320 0.00 0.00 H+0 HETATM 49 H UNK 0 0.477 2.655 2.888 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.585 1.722 2.331 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.182 1.530 0.658 0.00 0.00 H+0 HETATM 52 H UNK 0 -0.970 0.149 4.055 0.00 0.00 H+0 HETATM 53 H UNK 0 0.752 0.397 3.757 0.00 0.00 H+0 HETATM 54 H UNK 0 0.090 -1.231 3.751 0.00 0.00 H+0 HETATM 55 H UNK 0 1.566 -0.969 1.885 0.00 0.00 H+0 HETATM 56 H UNK 0 1.332 -2.080 -0.399 0.00 0.00 H+0 HETATM 57 H UNK 0 0.346 -3.812 1.067 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.737 -3.142 2.363 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.192 -0.216 1.058 0.00 0.00 H+0 HETATM 60 H UNK 0 -5.628 -1.789 -0.025 0.00 0.00 H+0 HETATM 61 H UNK 0 -5.385 -4.688 0.931 0.00 0.00 H+0 HETATM 62 H UNK 0 -4.636 -4.047 -0.523 0.00 0.00 H+0 HETATM 63 H UNK 0 -7.419 -3.773 -0.051 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.398 -3.122 2.643 0.00 0.00 H+0 HETATM 65 H UNK 0 -8.454 -2.229 2.019 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.737 -0.200 1.781 0.00 0.00 H+0 HETATM 67 H UNK 0 -7.142 -0.051 4.046 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.784 -1.375 3.840 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.980 0.778 3.687 0.00 0.00 H+0 CONECT 1 2 38 39 40 CONECT 2 18 13 3 1 CONECT 3 2 4 41 42 CONECT 4 10 3 5 43 CONECT 5 4 9 6 CONECT 6 7 5 44 CONECT 7 8 6 45 CONECT 8 9 7 CONECT 9 8 5 46 CONECT 10 11 4 CONECT 11 13 10 12 CONECT 12 11 CONECT 13 14 2 11 47 CONECT 14 15 13 48 49 CONECT 15 16 14 50 51 CONECT 16 15 22 18 17 CONECT 17 16 52 53 54 CONECT 18 2 55 19 16 CONECT 19 20 18 37 56 CONECT 20 21 19 57 CONECT 21 20 22 58 CONECT 22 21 16 35 23 CONECT 23 22 24 CONECT 24 33 25 23 59 CONECT 25 26 24 CONECT 26 29 25 27 60 CONECT 27 28 26 61 62 CONECT 28 27 63 CONECT 29 30 31 26 64 CONECT 30 29 65 CONECT 31 32 33 29 66 CONECT 32 31 67 CONECT 33 34 24 31 68 CONECT 34 33 69 CONECT 35 22 37 36 CONECT 36 35 CONECT 37 19 35 CONECT 38 1 CONECT 39 1 CONECT 40 1 CONECT 41 3 CONECT 42 3 CONECT 43 4 CONECT 44 6 CONECT 45 7 CONECT 46 9 CONECT 47 13 CONECT 48 14 CONECT 49 14 CONECT 50 15 CONECT 51 15 CONECT 52 17 CONECT 53 17 CONECT 54 17 CONECT 55 18 CONECT 56 19 CONECT 57 20 CONECT 58 21 CONECT 59 24 CONECT 60 26 CONECT 61 27 CONECT 62 27 CONECT 63 28 CONECT 64 29 CONECT 65 30 CONECT 66 31 CONECT 67 32 CONECT 68 33 CONECT 69 34 MASTER 0 0 0 0 0 0 0 0 69 0 148 0 END 3D PDB for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)SMILES for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]23C([H])=C([H])[C@@]([H])(OC2=O)[C@@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)InChI=1S/C26H32O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h4-5,7-8,11,13-20,22,27-30H,3,6,9-10H2,1-2H3/t13-,14-,15+,16+,17+,18-,19+,20+,22-,24+,25-,26+/m1/s1 Structure for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide)3D Structure for NP0331662 ((1R,4S,5R,8S,9R,10S,12S)-15,16-epoxy-4-O-(β-d-glucopyranosyl)cleroda-2,13(16),14-triene-17(12),18(1)-diolide) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C26H32O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 520.5310 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 520.19446 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,3R,5S,8S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,14-dioxatetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadec-15-ene-7,13-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,3R,5S,8S,11R,12R)-5-(furan-3-yl)-3,11-dimethyl-12-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6,14-dioxatetracyclo[10.2.2.0^{2,11}.0^{3,8}]hexadec-15-ene-7,13-dione | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]23C([H])=C([H])[C@@]([H])(OC2=O)[C@@]2([H])[C@@]4(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)[C@@]4([H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])C2=C([H])OC([H])=C2[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C26H32O11/c1-24-9-15(12-5-8-33-11-12)34-21(31)13(24)3-6-25(2)20(24)14-4-7-26(25,23(32)36-14)37-22-19(30)18(29)17(28)16(10-27)35-22/h4-5,7-8,11,13-20,22,27-30H,3,6,9-10H2,1-2H3/t13-,14-,15+,16+,17+,18-,19+,20+,22-,24+,25-,26+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ZHUNNEPKAYTEID-WVHOZIAZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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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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