Showing NP-Card for Schizarin B (NP0025587)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:40:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025587 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Schizarin B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Schizarin B is found in Kadsura matsudai. It was first documented in 2001 (Kuo, Y.-H., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025587 (Schizarin B)Mrv1652306192119403D 69 72 0 0 0 0 999 V2000 0.6184 -3.3848 4.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -3.7649 3.7523 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3257 -2.8727 2.6245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -3.3889 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -1.4418 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -1.1143 4.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 -0.5853 2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 0.8221 2.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9632 1.6254 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 2.7268 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 3.5299 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 3.2942 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 2.2295 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 2.0577 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 1.3475 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 0.1609 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 0.0372 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -1.1151 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.1469 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -3.2944 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 -3.4757 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -2.0199 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -3.0369 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -2.7545 -2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -0.9017 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 -0.8204 -1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 -1.5395 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.0779 2.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4243 0.7084 3.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3025 1.1174 4.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.2649 3.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0803 2.7787 3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 4.2094 -2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 5.0434 -1.5717 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5465 4.6229 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -3.3914 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -2.3910 4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -4.0989 4.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -3.7222 4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 -4.8079 3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -2.8847 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -3.4251 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -2.7374 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -4.3967 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 0.9978 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 2.9592 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 2.7251 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -1.1784 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 -3.4967 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 -4.4462 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.7080 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -2.6713 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -3.5911 -3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -1.8457 -3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -1.0522 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.5857 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -1.5268 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.1208 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 2.0845 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -0.3851 3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 0.5509 4.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 2.1807 4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.9078 5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 0.8048 4.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 3.0405 4.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 3.3523 3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 3.1165 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 6.0713 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 5.0262 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 1 0 0 0 0 18 19 1 0 0 0 0 31 8 1 0 0 0 0 12 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 11 1 0 0 0 0 19 22 2 0 0 0 0 29 30 1 0 0 0 0 8 9 1 0 0 0 0 31 32 1 0 0 0 0 22 25 1 0 0 0 0 19 20 1 0 0 0 0 25 16 2 0 0 0 0 20 21 1 0 0 0 0 15 16 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 9 15 2 0 0 0 0 26 27 1 0 0 0 0 17 28 1 0 0 0 0 15 13 1 0 0 0 0 13 14 1 0 0 0 0 13 12 2 0 0 0 0 8 7 1 0 0 0 0 16 17 1 0 0 0 0 7 5 1 0 0 0 0 11 10 2 0 0 0 0 5 3 1 0 0 0 0 10 9 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 3 2 1 0 0 0 0 28 29 1 0 0 0 0 2 1 1 0 0 0 0 17 18 2 0 0 0 0 3 4 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 6 0 0 0 31 64 1 1 0 0 0 8 45 1 1 0 0 0 18 48 1 0 0 0 0 10 46 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 14 47 1 0 0 0 0 3 41 1 6 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 M END 3D MOL for NP0025587 (Schizarin B)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 0.6184 -3.3848 4.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -3.7649 3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -2.8727 2.6245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -3.3889 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -1.4418 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -1.1143 4.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 -0.5853 2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 0.8221 2.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9632 1.6254 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 2.7268 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 3.5299 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 3.2942 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 2.2295 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 2.0577 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 1.3475 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 0.1609 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 0.0372 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -1.1151 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.1469 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -3.2944 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 -3.4757 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -2.0199 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -3.0369 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -2.7545 -2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -0.9017 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 -0.8204 -1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 -1.5395 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.0779 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 0.7084 3.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3025 1.1174 4.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.2649 3.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0803 2.7787 3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 4.2094 -2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 5.0434 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 4.6229 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -3.3914 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -2.3910 4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -4.0989 4.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -3.7222 4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 -4.8079 3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -2.8847 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -3.4251 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -2.7374 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -4.3967 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 0.9978 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 2.9592 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 2.7251 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -1.1784 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 -3.4967 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 -4.4462 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.7080 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -2.6713 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -3.5911 -3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -1.8457 -3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -1.0522 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.5857 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -1.5268 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.1208 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 2.0845 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -0.3851 3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 0.5509 4.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 2.1807 4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.9078 5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 0.8048 4.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 3.0405 4.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 3.3523 3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 3.1165 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 6.0713 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 5.0262 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 1 0 18 19 1 0 31 8 1 0 12 33 1 0 33 34 1 0 34 35 1 0 35 11 1 0 19 22 2 0 29 30 1 0 8 9 1 0 31 32 1 0 22 25 1 0 19 20 1 0 25 16 2 0 20 21 1 0 15 16 1 0 22 23 1 0 23 24 1 0 25 26 1 0 9 15 2 0 26 27 1 0 17 28 1 0 15 13 1 0 13 14 1 0 13 12 2 0 8 7 1 0 16 17 1 0 7 5 1 0 11 10 2 0 5 3 1 0 10 9 1 0 5 6 2 0 11 12 1 0 3 2 1 0 28 29 1 0 2 1 1 0 17 18 2 0 3 4 1 0 28 58 1 0 28 59 1 0 29 60 1 6 31 64 1 1 8 45 1 1 18 48 1 0 10 46 1 0 34 68 1 0 34 69 1 0 30 61 1 0 30 62 1 0 30 63 1 0 32 65 1 0 32 66 1 0 32 67 1 0 21 49 1 0 21 50 1 0 21 51 1 0 24 52 1 0 24 53 1 0 24 54 1 0 27 55 1 0 27 56 1 0 27 57 1 0 14 47 1 0 3 41 1 6 2 39 1 0 2 40 1 0 1 36 1 0 1 37 1 0 1 38 1 0 4 42 1 0 4 43 1 0 4 44 1 0 M END 3D SDF for NP0025587 (Schizarin B)Mrv1652306192119403D 69 72 0 0 0 0 999 V2000 0.6184 -3.3848 4.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -3.7649 3.7523 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3257 -2.8727 2.6245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -3.3889 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -1.4418 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -1.1143 4.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 -0.5853 2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 0.8221 2.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9632 1.6254 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 2.7268 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 3.5299 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 3.2942 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 2.2295 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 2.0577 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 1.3475 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 0.1609 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 0.0372 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -1.1151 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.1469 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -3.2944 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 -3.4757 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -2.0199 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -3.0369 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -2.7545 -2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -0.9017 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 -0.8204 -1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 -1.5395 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.0779 2.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4243 0.7084 3.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3025 1.1174 4.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.2649 3.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0803 2.7787 3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 4.2094 -2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 5.0434 -1.5717 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5465 4.6229 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -3.3914 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -2.3910 4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -4.0989 4.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -3.7222 4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 -4.8079 3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -2.8847 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -3.4251 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -2.7374 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -4.3967 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 0.9978 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 2.9592 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 2.7251 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -1.1784 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 -3.4967 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 -4.4462 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.7080 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -2.6713 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -3.5911 -3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -1.8457 -3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -1.0522 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.5857 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -1.5268 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.1208 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 2.0845 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -0.3851 3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 0.5509 4.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 2.1807 4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.9078 5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 0.8048 4.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 3.0405 4.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 3.3523 3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 3.1165 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 6.0713 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 5.0262 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 1 0 0 0 0 18 19 1 0 0 0 0 31 8 1 0 0 0 0 12 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 11 1 0 0 0 0 19 22 2 0 0 0 0 29 30 1 0 0 0 0 8 9 1 0 0 0 0 31 32 1 0 0 0 0 22 25 1 0 0 0 0 19 20 1 0 0 0 0 25 16 2 0 0 0 0 20 21 1 0 0 0 0 15 16 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 9 15 2 0 0 0 0 26 27 1 0 0 0 0 17 28 1 0 0 0 0 15 13 1 0 0 0 0 13 14 1 0 0 0 0 13 12 2 0 0 0 0 8 7 1 0 0 0 0 16 17 1 0 0 0 0 7 5 1 0 0 0 0 11 10 2 0 0 0 0 5 3 1 0 0 0 0 10 9 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 3 2 1 0 0 0 0 28 29 1 0 0 0 0 2 1 1 0 0 0 0 17 18 2 0 0 0 0 3 4 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 6 0 0 0 31 64 1 1 0 0 0 8 45 1 1 0 0 0 18 48 1 0 0 0 0 10 46 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 14 47 1 0 0 0 0 3 41 1 6 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 M END > <DATABASE_ID> NP0025587 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2OC([H])([H])OC2=C([H])C2=C1C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C27H34O8/c1-8-13(2)27(29)35-23-15(4)14(3)9-16-10-18(30-5)25(31-6)26(32-7)20(16)21-17(23)11-19-24(22(21)28)34-12-33-19/h10-11,13-15,23,28H,8-9,12H2,1-7H3/t13-,14-,15-,23+/m1/s1 > <INCHI_KEY> ORAVERBYOHZBBN-RTYDYXAVSA-N > <FORMULA> C27H34O8 > <MOLECULAR_WEIGHT> 486.561 > <EXACT_MASS> 486.225368055 > <JCHEM_ACCEPTOR_COUNT> 7 > <JCHEM_ATOM_COUNT> 69 > <JCHEM_AVERAGE_POLARIZABILITY> 51.7932396187751 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (9R,10R,11S)-19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl (2R)-2-methylbutanoate > <ALOGPS_LOGP> 4.64 > <JCHEM_LOGP> 5.469776789333333 > <ALOGPS_LOGS> -4.67 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.24458368350016 > <JCHEM_PKA_STRONGEST_BASIC> -4.28538930010836 > <JCHEM_POLAR_SURFACE_AREA> 92.68000000000002 > <JCHEM_REFRACTIVITY> 129.30339999999998 > <JCHEM_ROTATABLE_BOND_COUNT> 7 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.03e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (9R,10R,11S)-19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl (2R)-2-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025587 (Schizarin B)RDKit 3D 69 72 0 0 0 0 0 0 0 0999 V2000 0.6184 -3.3848 4.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 -3.7649 3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -2.8727 2.6245 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6648 -3.3889 2.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -1.4418 3.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1028 -1.1143 4.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 -0.5853 2.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0428 0.8221 2.4909 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9632 1.6254 1.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 2.7268 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 3.5299 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 3.2942 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0053 2.2295 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 2.0577 -1.9791 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 1.3475 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8413 0.1609 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 0.0372 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -1.1151 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5159 -2.1469 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 -3.2944 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2795 -3.4757 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4799 -2.0199 -0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 -3.0369 -1.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 -2.7545 -2.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 -0.9017 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 -0.8204 -1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5327 -1.5395 -1.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 1.0779 2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 0.7084 3.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3025 1.1174 4.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.2649 3.5942 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0803 2.7787 3.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 4.2094 -2.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 5.0434 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5465 4.6229 -0.2969 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -3.3914 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -2.3910 4.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 -4.0989 4.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 -3.7222 4.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 -4.8079 3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -2.8847 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4147 -3.4251 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0567 -2.7374 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5598 -4.3967 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 0.9978 2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 2.9592 1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 2.7251 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5089 -1.1784 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8611 -3.4967 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 -4.4462 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 -2.7080 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -2.6713 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 -3.5911 -3.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -1.8457 -3.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -1.0522 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.5857 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 -1.5268 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2319 1.1208 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 2.0845 1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -0.3851 3.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 0.5509 4.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 2.1807 4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7985 0.9078 5.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 0.8048 4.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4272 3.0405 4.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 3.3523 3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 3.1165 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6484 6.0713 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8257 5.0262 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 29 31 1 0 18 19 1 0 31 8 1 0 12 33 1 0 33 34 1 0 34 35 1 0 35 11 1 0 19 22 2 0 29 30 1 0 8 9 1 0 31 32 1 0 22 25 1 0 19 20 1 0 25 16 2 0 20 21 1 0 15 16 1 0 22 23 1 0 23 24 1 0 25 26 1 0 9 15 2 0 26 27 1 0 17 28 1 0 15 13 1 0 13 14 1 0 13 12 2 0 8 7 1 0 16 17 1 0 7 5 1 0 11 10 2 0 5 3 1 0 10 9 1 0 5 6 2 0 11 12 1 0 3 2 1 0 28 29 1 0 2 1 1 0 17 18 2 0 3 4 1 0 28 58 1 0 28 59 1 0 29 60 1 6 31 64 1 1 8 45 1 1 18 48 1 0 10 46 1 0 34 68 1 0 34 69 1 0 30 61 1 0 30 62 1 0 30 63 1 0 32 65 1 0 32 66 1 0 32 67 1 0 21 49 1 0 21 50 1 0 21 51 1 0 24 52 1 0 24 53 1 0 24 54 1 0 27 55 1 0 27 56 1 0 27 57 1 0 14 47 1 0 3 41 1 6 2 39 1 0 2 40 1 0 1 36 1 0 1 37 1 0 1 38 1 0 4 42 1 0 4 43 1 0 4 44 1 0 M END PDB for NP0025587 (Schizarin B)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 0.618 -3.385 4.185 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.791 -3.765 3.752 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.326 -2.873 2.624 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.665 -3.389 2.106 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.514 -1.442 3.095 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.103 -1.114 4.116 0.00 0.00 O+0 HETATM 7 O UNK 0 -0.949 -0.585 2.207 0.00 0.00 O+0 HETATM 8 C UNK 0 -1.043 0.822 2.491 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.963 1.625 1.188 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.849 2.727 1.066 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.778 3.530 -0.050 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.868 3.294 -1.042 0.00 0.00 C+0 HETATM 13 C UNK 0 0.005 2.229 -0.975 0.00 0.00 C+0 HETATM 14 O UNK 0 0.920 2.058 -1.979 0.00 0.00 O+0 HETATM 15 C UNK 0 -0.041 1.347 0.129 0.00 0.00 C+0 HETATM 16 C UNK 0 0.841 0.161 0.142 0.00 0.00 C+0 HETATM 17 C UNK 0 1.897 0.037 1.069 0.00 0.00 C+0 HETATM 18 C UNK 0 2.717 -1.115 1.062 0.00 0.00 C+0 HETATM 19 C UNK 0 2.516 -2.147 0.144 0.00 0.00 C+0 HETATM 20 O UNK 0 3.261 -3.294 0.073 0.00 0.00 O+0 HETATM 21 C UNK 0 4.279 -3.476 1.047 0.00 0.00 C+0 HETATM 22 C UNK 0 1.480 -2.020 -0.786 0.00 0.00 C+0 HETATM 23 O UNK 0 1.248 -3.037 -1.685 0.00 0.00 O+0 HETATM 24 C UNK 0 1.932 -2.755 -2.906 0.00 0.00 C+0 HETATM 25 C UNK 0 0.631 -0.902 -0.766 0.00 0.00 C+0 HETATM 26 O UNK 0 -0.390 -0.820 -1.690 0.00 0.00 O+0 HETATM 27 C UNK 0 -1.533 -1.540 -1.234 0.00 0.00 C+0 HETATM 28 C UNK 0 2.146 1.078 2.141 0.00 0.00 C+0 HETATM 29 C UNK 0 1.424 0.708 3.453 0.00 0.00 C+0 HETATM 30 C UNK 0 2.303 1.117 4.646 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.026 1.265 3.594 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.080 2.779 3.853 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.938 4.209 -2.048 0.00 0.00 O+0 HETATM 34 C UNK 0 -2.017 5.043 -1.572 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.547 4.623 -0.297 0.00 0.00 O+0 HETATM 36 H UNK 0 1.307 -3.391 3.334 0.00 0.00 H+0 HETATM 37 H UNK 0 0.639 -2.391 4.641 0.00 0.00 H+0 HETATM 38 H UNK 0 0.989 -4.099 4.927 0.00 0.00 H+0 HETATM 39 H UNK 0 -1.455 -3.722 4.625 0.00 0.00 H+0 HETATM 40 H UNK 0 -0.778 -4.808 3.413 0.00 0.00 H+0 HETATM 41 H UNK 0 -0.604 -2.885 1.798 0.00 0.00 H+0 HETATM 42 H UNK 0 -3.415 -3.425 2.904 0.00 0.00 H+0 HETATM 43 H UNK 0 -3.057 -2.737 1.317 0.00 0.00 H+0 HETATM 44 H UNK 0 -2.560 -4.397 1.691 0.00 0.00 H+0 HETATM 45 H UNK 0 -2.053 0.998 2.889 0.00 0.00 H+0 HETATM 46 H UNK 0 -2.573 2.959 1.842 0.00 0.00 H+0 HETATM 47 H UNK 0 0.714 2.725 -2.658 0.00 0.00 H+0 HETATM 48 H UNK 0 3.509 -1.178 1.802 0.00 0.00 H+0 HETATM 49 H UNK 0 3.861 -3.497 2.059 0.00 0.00 H+0 HETATM 50 H UNK 0 4.750 -4.446 0.862 0.00 0.00 H+0 HETATM 51 H UNK 0 5.055 -2.708 0.954 0.00 0.00 H+0 HETATM 52 H UNK 0 3.013 -2.671 -2.749 0.00 0.00 H+0 HETATM 53 H UNK 0 1.754 -3.591 -3.589 0.00 0.00 H+0 HETATM 54 H UNK 0 1.546 -1.846 -3.381 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.976 -1.052 -0.360 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.302 -2.586 -1.007 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.277 -1.527 -2.036 0.00 0.00 H+0 HETATM 58 H UNK 0 3.232 1.121 2.304 0.00 0.00 H+0 HETATM 59 H UNK 0 1.886 2.084 1.798 0.00 0.00 H+0 HETATM 60 H UNK 0 1.349 -0.385 3.516 0.00 0.00 H+0 HETATM 61 H UNK 0 3.240 0.551 4.641 0.00 0.00 H+0 HETATM 62 H UNK 0 2.561 2.181 4.616 0.00 0.00 H+0 HETATM 63 H UNK 0 1.799 0.908 5.596 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.398 0.805 4.522 0.00 0.00 H+0 HETATM 65 H UNK 0 0.427 3.041 4.787 0.00 0.00 H+0 HETATM 66 H UNK 0 0.387 3.352 3.048 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.117 3.116 3.961 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.648 6.071 -1.476 0.00 0.00 H+0 HETATM 69 H UNK 0 -2.826 5.026 -2.311 0.00 0.00 H+0 CONECT 1 2 36 37 38 CONECT 2 3 1 39 40 CONECT 3 5 2 4 41 CONECT 4 3 42 43 44 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 31 9 7 45 CONECT 9 8 15 10 CONECT 10 11 9 46 CONECT 11 35 10 12 CONECT 12 33 13 11 CONECT 13 15 14 12 CONECT 14 13 47 CONECT 15 16 9 13 CONECT 16 25 15 17 CONECT 17 28 16 18 CONECT 18 19 17 48 CONECT 19 18 22 20 CONECT 20 19 21 CONECT 21 20 49 50 51 CONECT 22 19 25 23 CONECT 23 22 24 CONECT 24 23 52 53 54 CONECT 25 22 16 26 CONECT 26 25 27 CONECT 27 26 55 56 57 CONECT 28 17 29 58 59 CONECT 29 31 30 28 60 CONECT 30 29 61 62 63 CONECT 31 29 8 32 64 CONECT 32 31 65 66 67 CONECT 33 12 34 CONECT 34 33 35 68 69 CONECT 35 34 11 CONECT 36 1 CONECT 37 1 CONECT 38 1 CONECT 39 2 CONECT 40 2 CONECT 41 3 CONECT 42 4 CONECT 43 4 CONECT 44 4 CONECT 45 8 CONECT 46 10 CONECT 47 14 CONECT 48 18 CONECT 49 21 CONECT 50 21 CONECT 51 21 CONECT 52 24 CONECT 53 24 CONECT 54 24 CONECT 55 27 CONECT 56 27 CONECT 57 27 CONECT 58 28 CONECT 59 28 CONECT 60 29 CONECT 61 30 CONECT 62 30 CONECT 63 30 CONECT 64 31 CONECT 65 32 CONECT 66 32 CONECT 67 32 CONECT 68 34 CONECT 69 34 MASTER 0 0 0 0 0 0 0 0 69 0 144 0 END SMILES for NP0025587 (Schizarin B)[H]OC1=C2OC([H])([H])OC2=C([H])C2=C1C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] INCHI for NP0025587 (Schizarin B)InChI=1S/C27H34O8/c1-8-13(2)27(29)35-23-15(4)14(3)9-16-10-18(30-5)25(31-6)26(32-7)20(16)21-17(23)11-19-24(22(21)28)34-12-33-19/h10-11,13-15,23,28H,8-9,12H2,1-7H3/t13-,14-,15-,23+/m1/s1 3D Structure for NP0025587 (Schizarin B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C27H34O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 486.5610 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 486.22537 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (9R,10R,11S)-19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (9R,10R,11S)-19-hydroxy-3,4,5-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(12),2,4,6,13,18-hexaen-11-yl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C2OC([H])([H])OC2=C([H])C2=C1C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]2([H])OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C27H34O8/c1-8-13(2)27(29)35-23-15(4)14(3)9-16-10-18(30-5)25(31-6)26(32-7)20(16)21-17(23)11-19-24(22(21)28)34-12-33-19/h10-11,13-15,23,28H,8-9,12H2,1-7H3/t13-,14-,15-,23+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | ORAVERBYOHZBBN-RTYDYXAVSA-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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