Showing NP-Card for songaricalarin B (NP0043262)
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Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:43:13 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043262 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | songaricalarin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | songaricalarin B is found in Ligularia songarica. It was first documented in 2013 (Wang, Q., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043262 (songaricalarin B)Mrv1652306212102433D 69 71 0 0 0 0 999 V2000 2.5469 -0.6560 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -0.7665 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -0.8838 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2791 -2.2060 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.7031 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -2.1313 2.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -4.0380 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -4.9689 2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -4.8423 3.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -6.2702 2.4713 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1304 -6.3894 3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.2042 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6991 0.0548 1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 0.2041 -0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4311 1.2980 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6022 0.8714 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 2.7545 0.0593 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7882 2.2391 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.2999 -1.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9475 0.1984 -3.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0849 -0.8336 -2.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1460 -0.7537 -3.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -2.1706 -2.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -3.0809 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -4.4158 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -2.8617 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -0.1129 -4.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7476 1.1093 -4.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 1.4678 -5.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 2.7632 -6.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 0.8380 -6.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -0.5982 -3.6787 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0885 -0.8016 -2.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8611 -0.5874 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 -0.6462 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -0.7722 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -4.2273 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -4.5064 4.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -4.1546 3.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -5.8108 4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -7.1131 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -6.3662 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -5.5595 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -6.3958 4.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -7.3231 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 1.1801 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.3527 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -0.7585 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 0.5127 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 0.0651 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 1.6977 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 3.4142 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 3.0243 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 1.2723 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 1.1787 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -0.6147 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -1.3999 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -1.1149 -4.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 0.2670 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 -4.3334 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 -4.7793 -3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 -5.1300 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 -0.8636 -4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 3.0446 -7.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 3.5495 -5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 2.6492 -7.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 0.1378 -3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -1.5383 -4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -1.7900 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 2 0 0 0 0 20 21 1 0 0 0 0 29 30 1 0 0 0 0 21 23 1 0 0 0 0 33 2 1 0 0 0 0 21 22 1 0 0 0 0 19 14 1 0 0 0 0 19 54 1 1 0 0 0 14 15 1 0 0 0 0 33 32 1 0 0 0 0 15 16 1 1 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 32 27 1 0 0 0 0 27 20 1 0 0 0 0 20 19 1 0 0 0 0 14 12 1 0 0 0 0 23 24 1 0 0 0 0 2 1 2 3 0 0 0 24 26 2 0 0 0 0 12 3 1 0 0 0 0 24 25 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 2 1 0 0 0 0 5 7 1 0 0 0 0 12 13 1 0 0 0 0 7 8 2 0 0 0 0 19 33 1 0 0 0 0 8 10 1 0 0 0 0 33 69 1 6 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 27 28 1 0 0 0 0 10 11 1 0 0 0 0 28 29 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 14 48 1 6 0 0 0 12 46 1 1 0 0 0 3 36 1 1 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 27 63 1 6 0 0 0 20 55 1 6 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 13 47 1 0 0 0 0 21 56 1 1 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 16 49 1 0 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 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 7 37 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 M END 3D MOL for NP0043262 (songaricalarin B)RDKit 3D 69 71 0 0 0 0 0 0 0 0999 V2000 2.5469 -0.6560 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -0.7665 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -0.8838 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2791 -2.2060 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.7031 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -2.1313 2.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -4.0380 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -4.9689 2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -4.8423 3.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -6.2702 2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -6.3894 3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.2042 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6991 0.0548 1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 0.2041 -0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4311 1.2980 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6022 0.8714 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 2.7545 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 2.2391 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.2999 -1.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9475 0.1984 -3.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0849 -0.8336 -2.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1460 -0.7537 -3.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -2.1706 -2.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -3.0809 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -4.4158 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -2.8617 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -0.1129 -4.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7476 1.1093 -4.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 1.4678 -5.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 2.7632 -6.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 0.8380 -6.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -0.5982 -3.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -0.8016 -2.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8611 -0.5874 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 -0.6462 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -0.7722 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -4.2273 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -4.5064 4.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -4.1546 3.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -5.8108 4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -7.1131 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -6.3662 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -5.5595 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -6.3958 4.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -7.3231 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 1.1801 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.3527 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -0.7585 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 0.5127 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 0.0651 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 1.6977 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 3.4142 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 3.0243 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 1.2723 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 1.1787 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -0.6147 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -1.3999 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -1.1149 -4.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 0.2670 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 -4.3334 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 -4.7793 -3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 -5.1300 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 -0.8636 -4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 3.0446 -7.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 3.5495 -5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 2.6492 -7.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 0.1378 -3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -1.5383 -4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -1.7900 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 2 0 20 21 1 0 29 30 1 0 21 23 1 0 33 2 1 0 21 22 1 0 19 14 1 0 19 54 1 1 14 15 1 0 33 32 1 0 15 16 1 1 15 18 1 0 17 15 1 0 18 17 1 0 32 27 1 0 27 20 1 0 20 19 1 0 14 12 1 0 23 24 1 0 2 1 2 3 24 26 2 0 12 3 1 0 24 25 1 0 3 4 1 0 4 5 1 0 3 2 1 0 5 7 1 0 12 13 1 0 7 8 2 0 19 33 1 0 8 10 1 0 33 69 1 6 5 6 2 0 8 9 1 0 27 28 1 0 10 11 1 0 28 29 1 0 30 64 1 0 30 65 1 0 30 66 1 0 14 48 1 6 12 46 1 1 3 36 1 1 32 67 1 0 32 68 1 0 27 63 1 6 20 55 1 6 1 34 1 0 1 35 1 0 13 47 1 0 21 56 1 1 22 57 1 0 22 58 1 0 22 59 1 0 16 49 1 0 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 25 60 1 0 25 61 1 0 25 62 1 0 7 37 1 0 10 41 1 0 10 42 1 0 9 38 1 0 9 39 1 0 9 40 1 0 11 43 1 0 11 44 1 0 11 45 1 0 M END 3D SDF for NP0043262 (songaricalarin B)Mrv1652306212102433D 69 71 0 0 0 0 999 V2000 2.5469 -0.6560 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -0.7665 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -0.8838 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2791 -2.2060 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.7031 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -2.1313 2.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -4.0380 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -4.9689 2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -4.8423 3.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -6.2702 2.4713 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1304 -6.3894 3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.2042 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6991 0.0548 1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 0.2041 -0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4311 1.2980 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6022 0.8714 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 2.7545 0.0593 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7882 2.2391 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.2999 -1.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9475 0.1984 -3.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0849 -0.8336 -2.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1460 -0.7537 -3.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -2.1706 -2.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -3.0809 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -4.4158 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -2.8617 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -0.1129 -4.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7476 1.1093 -4.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 1.4678 -5.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 2.7632 -6.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 0.8380 -6.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -0.5982 -3.6787 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0885 -0.8016 -2.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8611 -0.5874 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 -0.6462 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -0.7722 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -4.2273 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -4.5064 4.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -4.1546 3.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -5.8108 4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -7.1131 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -6.3662 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -5.5595 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -6.3958 4.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -7.3231 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 1.1801 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.3527 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -0.7585 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 0.5127 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 0.0651 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 1.6977 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 3.4142 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 3.0243 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 1.2723 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 1.1787 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -0.6147 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -1.3999 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -1.1149 -4.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 0.2670 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 -4.3334 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 -4.7793 -3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 -5.1300 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 -0.8636 -4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 3.0446 -7.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 3.5495 -5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 2.6492 -7.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 0.1378 -3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -1.5383 -4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -1.7900 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 2 0 0 0 0 20 21 1 0 0 0 0 29 30 1 0 0 0 0 21 23 1 0 0 0 0 33 2 1 0 0 0 0 21 22 1 0 0 0 0 19 14 1 0 0 0 0 19 54 1 1 0 0 0 14 15 1 0 0 0 0 33 32 1 0 0 0 0 15 16 1 1 0 0 0 15 18 1 0 0 0 0 17 15 1 0 0 0 0 18 17 1 0 0 0 0 32 27 1 0 0 0 0 27 20 1 0 0 0 0 20 19 1 0 0 0 0 14 12 1 0 0 0 0 23 24 1 0 0 0 0 2 1 2 3 0 0 0 24 26 2 0 0 0 0 12 3 1 0 0 0 0 24 25 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 3 2 1 0 0 0 0 5 7 1 0 0 0 0 12 13 1 0 0 0 0 7 8 2 0 0 0 0 19 33 1 0 0 0 0 8 10 1 0 0 0 0 33 69 1 6 0 0 0 5 6 2 0 0 0 0 8 9 1 0 0 0 0 27 28 1 0 0 0 0 10 11 1 0 0 0 0 28 29 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 14 48 1 6 0 0 0 12 46 1 1 0 0 0 3 36 1 1 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 27 63 1 6 0 0 0 20 55 1 6 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 13 47 1 0 0 0 0 21 56 1 1 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 16 49 1 0 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 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 7 37 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 M END > <DATABASE_ID> NP0043262 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@@]1([H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]2([H])[C@]1([H])[C@@]1(OC1([H])[H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C25H36O8/c1-8-12(2)9-19(28)33-24-13(3)17-10-18(32-16(6)27)20(14(4)31-15(5)26)21(17)22(23(24)29)25(7)11-30-25/h9,14,17-18,20-24,29H,3,8,10-11H2,1-2,4-7H3/b12-9+/t14-,17+,18+,20-,21+,22+,23-,24+,25-/m1/s1 > <INCHI_KEY> QDBZIKDKBOCSPO-ADBVQTPJSA-N > <FORMULA> C25H36O8 > <MOLECULAR_WEIGHT> 464.555 > <EXACT_MASS> 464.241018119 > <JCHEM_ACCEPTOR_COUNT> 5 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 49.71921161210015 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (1R,2S,3aR,5S,6R,7S,7aS)-2-(acetyloxy)-1-[(1R)-1-(acetyloxy)ethyl]-6-hydroxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate > <ALOGPS_LOGP> 1.90 > <JCHEM_LOGP> 2.0250227286666664 > <ALOGPS_LOGS> -3.90 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 3 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 13.754927353154457 > <JCHEM_PKA_STRONGEST_BASIC> -3.343394775730239 > <JCHEM_POLAR_SURFACE_AREA> 111.66000000000003 > <JCHEM_REFRACTIVITY> 119.1457 > <JCHEM_ROTATABLE_BOND_COUNT> 10 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.79e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1R,2S,3aR,5S,6R,7S,7aS)-2-(acetyloxy)-1-[(1R)-1-(acetyloxy)ethyl]-6-hydroxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-octahydroinden-5-yl (2E)-3-methylpent-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043262 (songaricalarin B)RDKit 3D 69 71 0 0 0 0 0 0 0 0999 V2000 2.5469 -0.6560 -1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 -0.7665 -1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 -0.8838 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2791 -2.2060 0.3918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 -2.7031 1.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -2.1313 2.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -4.0380 1.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -4.9689 2.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 -4.8423 3.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 -6.2702 2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1304 -6.3894 3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 0.2042 0.5857 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6991 0.0548 1.9282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 0.2041 -0.3911 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4311 1.2980 0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6022 0.8714 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 2.7545 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7882 2.2391 -1.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 0.2999 -1.8524 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9475 0.1984 -3.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0849 -0.8336 -2.8236 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1460 -0.7537 -3.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -2.1706 -2.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -3.0809 -2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5102 -4.4158 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -2.8617 -1.2944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -0.1129 -4.2415 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7476 1.1093 -4.9593 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 1.4678 -5.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 2.7632 -6.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 0.8380 -6.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -0.5982 -3.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 -0.8016 -2.1828 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8611 -0.5874 -2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3418 -0.6462 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 -0.7722 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 -4.2273 0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -4.5064 4.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -4.1546 3.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -5.8108 4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3053 -7.1131 2.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -6.3662 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -5.5595 3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 -6.3958 4.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -7.3231 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 1.1801 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -0.3527 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9484 -0.7585 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2703 0.5127 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1564 0.0651 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3014 1.6977 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4829 3.4142 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 3.0243 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 1.2723 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 1.1787 -3.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5815 -0.6147 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -1.3999 -3.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -1.1149 -4.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 0.2670 -4.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4522 -4.3334 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 -4.7793 -3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9804 -5.1300 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4434 -0.8636 -4.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 3.0446 -7.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1917 3.5495 -5.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 2.6492 -7.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 0.1378 -3.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6229 -1.5383 -4.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 -1.7900 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 2 0 20 21 1 0 29 30 1 0 21 23 1 0 33 2 1 0 21 22 1 0 19 14 1 0 19 54 1 1 14 15 1 0 33 32 1 0 15 16 1 1 15 18 1 0 17 15 1 0 18 17 1 0 32 27 1 0 27 20 1 0 20 19 1 0 14 12 1 0 23 24 1 0 2 1 2 3 24 26 2 0 12 3 1 0 24 25 1 0 3 4 1 0 4 5 1 0 3 2 1 0 5 7 1 0 12 13 1 0 7 8 2 0 19 33 1 0 8 10 1 0 33 69 1 6 5 6 2 0 8 9 1 0 27 28 1 0 10 11 1 0 28 29 1 0 30 64 1 0 30 65 1 0 30 66 1 0 14 48 1 6 12 46 1 1 3 36 1 1 32 67 1 0 32 68 1 0 27 63 1 6 20 55 1 6 1 34 1 0 1 35 1 0 13 47 1 0 21 56 1 1 22 57 1 0 22 58 1 0 22 59 1 0 16 49 1 0 16 50 1 0 16 51 1 0 17 52 1 0 17 53 1 0 25 60 1 0 25 61 1 0 25 62 1 0 7 37 1 0 10 41 1 0 10 42 1 0 9 38 1 0 9 39 1 0 9 40 1 0 11 43 1 0 11 44 1 0 11 45 1 0 M END PDB for NP0043262 (songaricalarin B)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 2.547 -0.656 -1.585 0.00 0.00 C+0 HETATM 2 C UNK 0 1.256 -0.767 -1.227 0.00 0.00 C+0 HETATM 3 C UNK 0 0.835 -0.884 0.227 0.00 0.00 C+0 HETATM 4 O UNK 0 0.279 -2.206 0.392 0.00 0.00 O+0 HETATM 5 C UNK 0 0.331 -2.703 1.653 0.00 0.00 C+0 HETATM 6 O UNK 0 0.799 -2.131 2.623 0.00 0.00 O+0 HETATM 7 C UNK 0 -0.310 -4.038 1.638 0.00 0.00 C+0 HETATM 8 C UNK 0 -0.232 -4.969 2.609 0.00 0.00 C+0 HETATM 9 C UNK 0 0.600 -4.842 3.858 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.997 -6.270 2.471 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.130 -6.389 3.481 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.217 0.204 0.586 0.00 0.00 C+0 HETATM 13 O UNK 0 -0.699 0.055 1.928 0.00 0.00 O+0 HETATM 14 C UNK 0 -1.436 0.204 -0.391 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.431 1.298 0.009 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.602 0.871 0.848 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.999 2.755 0.059 0.00 0.00 C+0 HETATM 18 O UNK 0 -2.788 2.239 -1.015 0.00 0.00 O+0 HETATM 19 C UNK 0 -0.932 0.300 -1.852 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.948 0.198 -3.027 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.085 -0.834 -2.824 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.146 -0.754 -3.920 0.00 0.00 C+0 HETATM 23 O UNK 0 -2.551 -2.171 -2.822 0.00 0.00 O+0 HETATM 24 C UNK 0 -3.175 -3.081 -2.026 0.00 0.00 C+0 HETATM 25 C UNK 0 -2.510 -4.416 -2.169 0.00 0.00 C+0 HETATM 26 O UNK 0 -4.128 -2.862 -1.294 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.032 -0.113 -4.242 0.00 0.00 C+0 HETATM 28 O UNK 0 -0.748 1.109 -4.959 0.00 0.00 O+0 HETATM 29 C UNK 0 -1.634 1.468 -5.926 0.00 0.00 C+0 HETATM 30 C UNK 0 -1.212 2.763 -6.549 0.00 0.00 C+0 HETATM 31 O UNK 0 -2.629 0.838 -6.251 0.00 0.00 O+0 HETATM 32 C UNK 0 0.318 -0.598 -3.679 0.00 0.00 C+0 HETATM 33 C UNK 0 0.089 -0.802 -2.183 0.00 0.00 C+0 HETATM 34 H UNK 0 2.861 -0.587 -2.621 0.00 0.00 H+0 HETATM 35 H UNK 0 3.342 -0.646 -0.844 0.00 0.00 H+0 HETATM 36 H UNK 0 1.710 -0.772 0.881 0.00 0.00 H+0 HETATM 37 H UNK 0 -0.916 -4.227 0.757 0.00 0.00 H+0 HETATM 38 H UNK 0 -0.019 -4.506 4.696 0.00 0.00 H+0 HETATM 39 H UNK 0 1.441 -4.155 3.743 0.00 0.00 H+0 HETATM 40 H UNK 0 1.039 -5.811 4.123 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.305 -7.113 2.591 0.00 0.00 H+0 HETATM 42 H UNK 0 -1.419 -6.366 1.463 0.00 0.00 H+0 HETATM 43 H UNK 0 -2.838 -5.559 3.380 0.00 0.00 H+0 HETATM 44 H UNK 0 -1.754 -6.396 4.508 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.679 -7.323 3.321 0.00 0.00 H+0 HETATM 46 H UNK 0 0.282 1.180 0.545 0.00 0.00 H+0 HETATM 47 H UNK 0 0.005 -0.353 2.474 0.00 0.00 H+0 HETATM 48 H UNK 0 -1.948 -0.759 -0.262 0.00 0.00 H+0 HETATM 49 H UNK 0 -3.270 0.513 1.826 0.00 0.00 H+0 HETATM 50 H UNK 0 -4.156 0.065 0.358 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.301 1.698 1.017 0.00 0.00 H+0 HETATM 52 H UNK 0 -2.483 3.414 0.770 0.00 0.00 H+0 HETATM 53 H UNK 0 -0.975 3.024 -0.163 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.424 1.272 -1.959 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.417 1.179 -3.167 0.00 0.00 H+0 HETATM 56 H UNK 0 -3.582 -0.615 -1.874 0.00 0.00 H+0 HETATM 57 H UNK 0 -4.995 -1.400 -3.672 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.763 -1.115 -4.879 0.00 0.00 H+0 HETATM 59 H UNK 0 -4.521 0.267 -4.041 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.452 -4.333 -1.907 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.626 -4.779 -3.193 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.980 -5.130 -1.487 0.00 0.00 H+0 HETATM 63 H UNK 0 -1.443 -0.864 -4.925 0.00 0.00 H+0 HETATM 64 H UNK 0 -1.932 3.045 -7.323 0.00 0.00 H+0 HETATM 65 H UNK 0 -1.192 3.550 -5.790 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.229 2.649 -7.012 0.00 0.00 H+0 HETATM 67 H UNK 0 1.106 0.138 -3.878 0.00 0.00 H+0 HETATM 68 H UNK 0 0.623 -1.538 -4.153 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.367 -1.790 -2.057 0.00 0.00 H+0 CONECT 1 2 34 35 CONECT 2 33 1 3 CONECT 3 12 4 2 36 CONECT 4 3 5 CONECT 5 4 7 6 CONECT 6 5 CONECT 7 5 8 37 CONECT 8 7 10 9 CONECT 9 8 38 39 40 CONECT 10 8 11 41 42 CONECT 11 10 43 44 45 CONECT 12 14 3 13 46 CONECT 13 12 47 CONECT 14 19 15 12 48 CONECT 15 14 16 18 17 CONECT 16 15 49 50 51 CONECT 17 15 18 52 53 CONECT 18 15 17 CONECT 19 14 54 20 33 CONECT 20 21 27 19 55 CONECT 21 20 23 22 56 CONECT 22 21 57 58 59 CONECT 23 21 24 CONECT 24 23 26 25 CONECT 25 24 60 61 62 CONECT 26 24 CONECT 27 32 20 28 63 CONECT 28 27 29 CONECT 29 31 30 28 CONECT 30 29 64 65 66 CONECT 31 29 CONECT 32 33 27 67 68 CONECT 33 2 32 19 69 CONECT 34 1 CONECT 35 1 CONECT 36 3 CONECT 37 7 CONECT 38 9 CONECT 39 9 CONECT 40 9 CONECT 41 10 CONECT 42 10 CONECT 43 11 CONECT 44 11 CONECT 45 11 CONECT 46 12 CONECT 47 13 CONECT 48 14 CONECT 49 16 CONECT 50 16 CONECT 51 16 CONECT 52 17 CONECT 53 17 CONECT 54 19 CONECT 55 20 CONECT 56 21 CONECT 57 22 CONECT 58 22 CONECT 59 22 CONECT 60 25 CONECT 61 25 CONECT 62 25 CONECT 63 27 CONECT 64 30 CONECT 65 30 CONECT 66 30 CONECT 67 32 CONECT 68 32 CONECT 69 33 MASTER 0 0 0 0 0 0 0 0 69 0 142 0 END SMILES for NP0043262 (songaricalarin B)[H]O[C@@]1([H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]2([H])[C@]1([H])[C@@]1(OC1([H])[H])C([H])([H])[H] INCHI for NP0043262 (songaricalarin B)InChI=1S/C25H36O8/c1-8-12(2)9-19(28)33-24-13(3)17-10-18(32-16(6)27)20(14(4)31-15(5)26)21(17)22(23(24)29)25(7)11-30-25/h9,14,17-18,20-24,29H,3,8,10-11H2,1-2,4-7H3/b12-9+/t14-,17+,18+,20-,21+,22+,23-,24+,25-/m1/s1 3D Structure for NP0043262 (songaricalarin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C25H36O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 464.5550 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 464.24102 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1R,2S,3aR,5S,6R,7S,7aS)-2-(acetyloxy)-1-[(1R)-1-(acetyloxy)ethyl]-6-hydroxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1R,2S,3aR,5S,6R,7S,7aS)-2-(acetyloxy)-1-[(1R)-1-(acetyloxy)ethyl]-6-hydroxy-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-octahydroinden-5-yl (2E)-3-methylpent-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@@]1([H])[C@@]([H])(OC(=O)C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[H])C(=C([H])[H])[C@]2([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])[C@@]2([H])[C@]1([H])[C@@]1(OC1([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C25H36O8/c1-8-12(2)9-19(28)33-24-13(3)17-10-18(32-16(6)27)20(14(4)31-15(5)26)21(17)22(23(24)29)25(7)11-30-25/h9,14,17-18,20-24,29H,3,8,10-11H2,1-2,4-7H3/b12-9+/t14-,17+,18+,20-,21+,22+,23-,24+,25-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | QDBZIKDKBOCSPO-ADBVQTPJSA-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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