Showing NP-Card for Acetaeaepoxide 3-O-beta-D-xylopyranoside (NP0025811)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:50:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025811 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Acetaeaepoxide 3-O-beta-D-xylopyranoside | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | UNII-Q46GZJ671C belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Acetaeaepoxide 3-O-beta-D-xylopyranoside is found in Actaea racemosa (cimicifuga racemosa). It was first documented in 2001 (Wende, K., et al.). Based on a literature review very few articles have been published on UNII-Q46GZJ671C. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025811 (Acetaeaepoxide 3-O-beta-D-xylopyranoside)Mrv1652306192119503D 104111 0 0 0 0 999 V2000 -1.8650 3.6157 2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 2.8960 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 2.7706 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 2.4117 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 1.7061 -0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2111 0.2752 -0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2298 -0.8849 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1716 -1.6685 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7179 -2.3390 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1748 -2.5686 0.2444 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3938 -3.9500 0.8402 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8791 -5.0478 -0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0904 -6.3144 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -7.0511 -0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4228 -6.3564 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -7.0848 -0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6995 -8.4372 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7587 -9.1802 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -9.2331 0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5232 -10.4399 1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -8.3988 0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0073 -9.1381 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -4.8719 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -5.9521 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -5.1195 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.4381 -1.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3006 -3.1613 -1.4904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5208 -1.7435 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -0.7146 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 0.7087 -1.9351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0134 0.8679 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 1.1048 -2.4727 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4925 2.6427 -2.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7844 2.9611 -1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 4.0503 -0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1418 4.6595 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 3.7615 0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6659 4.3629 1.7251 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0128 3.2909 2.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 5.5564 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 4.7657 2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 5.0486 -0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9602 6.1864 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 4.3427 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2396 5.2989 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 3.0668 -1.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8387 1.7351 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8062 1.4489 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 4.0018 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 2.9251 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 4.4573 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 2.2494 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 0.1847 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 0.1573 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -1.3861 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.9877 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -2.4531 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.8308 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -4.0256 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -4.0944 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -4.9999 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -7.2145 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 -7.2028 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 -6.4810 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -8.2880 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 -10.0735 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -9.5590 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -10.8033 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -8.2382 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 -8.5091 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -5.9268 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -5.8142 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -6.9609 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -4.3820 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -6.1084 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -5.0907 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.3874 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -3.3924 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -3.8067 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.5856 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 0.1093 -3.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 1.8343 -3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.7468 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 0.6132 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 0.8190 -3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 3.1153 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 2.7990 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 3.6809 3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 2.9230 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 2.4347 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 5.9487 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 6.3872 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 5.2829 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 5.5233 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 5.4272 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 6.5881 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 4.0962 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 5.6762 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 4.7988 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 6.1599 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 3.2999 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 2.2187 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 0.5123 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 1.3887 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 29 30 1 0 0 0 0 47 30 1 0 0 0 0 21 19 1 0 0 0 0 19 17 1 0 0 0 0 17 16 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 46 1 0 0 0 0 47 46 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 46 44 1 0 0 0 0 17 18 1 0 0 0 0 44 45 1 0 0 0 0 19 20 1 0 0 0 0 47 48 1 1 0 0 0 12 13 1 0 0 0 0 21 22 1 0 0 0 0 44 42 1 0 0 0 0 42 35 1 0 0 0 0 7 8 1 1 0 0 0 23 24 1 6 0 0 0 14 21 1 0 0 0 0 23 25 1 0 0 0 0 47 5 1 0 0 0 0 30 31 1 6 0 0 0 5 6 1 0 0 0 0 5 4 1 0 0 0 0 11 12 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 6 0 0 0 11 10 1 0 0 0 0 37 38 1 0 0 0 0 9 8 1 1 0 0 0 38 39 1 0 0 0 0 12 23 1 0 0 0 0 38 40 1 0 0 0 0 9 7 1 0 0 0 0 38 41 1 1 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 7 29 1 0 0 0 0 42 43 1 0 0 0 0 23 26 1 0 0 0 0 4 2 1 0 0 0 0 9 10 1 0 0 0 0 2 1 1 0 0 0 0 9 26 1 0 0 0 0 2 3 2 0 0 0 0 7 6 1 0 0 0 0 26 77 1 6 0 0 0 14 13 1 0 0 0 0 14 62 1 6 0 0 0 17 65 1 1 0 0 0 18 66 1 0 0 0 0 19 67 1 6 0 0 0 20 68 1 0 0 0 0 21 69 1 1 0 0 0 22 70 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 6 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 5 52 1 6 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 6 0 0 0 46101 1 6 0 0 0 44 97 1 1 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 42 95 1 6 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 37 87 1 1 0 0 0 43 96 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 M END 3D MOL for NP0025811 (Acetaeaepoxide 3-O-beta-D-xylopyranoside)RDKit 3D 104111 0 0 0 0 0 0 0 0999 V2000 -1.8650 3.6157 2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 2.8960 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 2.7706 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 2.4117 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 1.7061 -0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2111 0.2752 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -0.8849 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1716 -1.6685 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -2.3390 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1748 -2.5686 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -3.9500 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 -5.0478 -0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0904 -6.3144 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -7.0511 -0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4228 -6.3564 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -7.0848 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6995 -8.4372 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7587 -9.1802 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -9.2331 0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5232 -10.4399 1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -8.3988 0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0073 -9.1381 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -4.8719 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -5.9521 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -5.1195 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.4381 -1.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3006 -3.1613 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -1.7435 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -0.7146 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 0.7087 -1.9351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0134 0.8679 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 1.1048 -2.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 2.6427 -2.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7844 2.9611 -1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 4.0503 -0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1418 4.6595 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 3.7615 0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6659 4.3629 1.7251 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0128 3.2909 2.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 5.5564 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 4.7657 2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 5.0486 -0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9602 6.1864 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 4.3427 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2396 5.2989 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 3.0668 -1.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8387 1.7351 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8062 1.4489 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 4.0018 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 2.9251 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 4.4573 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 2.2494 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 0.1847 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 0.1573 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -1.3861 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.9877 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -2.4531 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.8308 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -4.0256 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -4.0944 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -4.9999 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -7.2145 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 -7.2028 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 -6.4810 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -8.2880 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 -10.0735 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -9.5590 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -10.8033 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -8.2382 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 -8.5091 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -5.9268 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -5.8142 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -6.9609 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -4.3820 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -6.1084 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -5.0907 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.3874 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -3.3924 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -3.8067 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.5856 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 0.1093 -3.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 1.8343 -3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.7468 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 0.6132 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 0.8190 -3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 3.1153 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 2.7990 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 3.6809 3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 2.9230 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 2.4347 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 5.9487 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 6.3872 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 5.2829 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 5.5233 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 5.4272 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 6.5881 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 4.0962 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 5.6762 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 4.7988 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 6.1599 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 3.2999 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 2.2187 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 0.5123 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 1.3887 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 29 30 1 0 47 30 1 0 21 19 1 0 19 17 1 0 17 16 1 0 30 32 1 0 32 33 1 0 33 46 1 0 47 46 1 0 16 15 1 0 15 14 1 0 46 44 1 0 17 18 1 0 44 45 1 0 19 20 1 0 47 48 1 1 12 13 1 0 21 22 1 0 44 42 1 0 42 35 1 0 7 8 1 1 23 24 1 6 14 21 1 0 23 25 1 0 47 5 1 0 30 31 1 6 5 6 1 0 5 4 1 0 11 12 1 0 33 34 1 0 35 34 1 6 11 10 1 0 37 38 1 0 9 8 1 1 38 39 1 0 12 23 1 0 38 40 1 0 9 7 1 0 38 41 1 1 35 37 1 0 35 36 1 0 37 36 1 0 26 27 1 0 27 28 1 0 28 29 2 0 7 29 1 0 42 43 1 0 23 26 1 0 4 2 1 0 9 10 1 0 2 1 1 0 9 26 1 0 2 3 2 0 7 6 1 0 26 77 1 6 14 13 1 0 14 62 1 6 17 65 1 1 18 66 1 0 19 67 1 6 20 68 1 0 21 69 1 1 22 70 1 0 16 63 1 0 16 64 1 0 11 59 1 0 11 60 1 0 12 61 1 6 10 57 1 0 10 58 1 0 27 78 1 0 27 79 1 0 28 80 1 0 5 52 1 6 6 53 1 0 6 54 1 0 8 55 1 0 8 56 1 0 32 84 1 0 32 85 1 0 33 86 1 6 46101 1 6 44 97 1 1 45 98 1 0 45 99 1 0 45100 1 0 48102 1 0 48103 1 0 48104 1 0 42 95 1 6 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 25 76 1 0 31 81 1 0 31 82 1 0 31 83 1 0 39 88 1 0 39 89 1 0 39 90 1 0 40 91 1 0 40 92 1 0 40 93 1 0 41 94 1 0 37 87 1 1 43 96 1 0 1 49 1 0 1 50 1 0 1 51 1 0 M END 3D SDF for NP0025811 (Acetaeaepoxide 3-O-beta-D-xylopyranoside)Mrv1652306192119503D 104111 0 0 0 0 999 V2000 -1.8650 3.6157 2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 2.8960 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 2.7706 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 2.4117 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 1.7061 -0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2111 0.2752 -0.1263 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2298 -0.8849 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1716 -1.6685 0.9030 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7179 -2.3390 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1748 -2.5686 0.2444 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3938 -3.9500 0.8402 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8791 -5.0478 -0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0904 -6.3144 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -7.0511 -0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4228 -6.3564 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -7.0848 -0.3599 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6995 -8.4372 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7587 -9.1802 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -9.2331 0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5232 -10.4399 1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -8.3988 0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0073 -9.1381 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -4.8719 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -5.9521 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -5.1195 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.4381 -1.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3006 -3.1613 -1.4904 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5208 -1.7435 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -0.7146 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 0.7087 -1.9351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0134 0.8679 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 1.1048 -2.4727 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4925 2.6427 -2.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7844 2.9611 -1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 4.0503 -0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1418 4.6595 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 3.7615 0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6659 4.3629 1.7251 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0128 3.2909 2.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 5.5564 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 4.7657 2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 5.0486 -0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9602 6.1864 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 4.3427 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2396 5.2989 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 3.0668 -1.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8387 1.7351 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8062 1.4489 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 4.0018 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 2.9251 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 4.4573 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 2.2494 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 0.1847 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 0.1573 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -1.3861 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.9877 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -2.4531 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.8308 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -4.0256 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -4.0944 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -4.9999 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -7.2145 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 -7.2028 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 -6.4810 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -8.2880 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 -10.0735 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -9.5590 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -10.8033 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -8.2382 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 -8.5091 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -5.9268 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -5.8142 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -6.9609 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -4.3820 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -6.1084 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -5.0907 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.3874 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -3.3924 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -3.8067 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.5856 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 0.1093 -3.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 1.8343 -3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.7468 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 0.6132 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 0.8190 -3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 3.1153 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 2.7990 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 3.6809 3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 2.9230 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 2.4347 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 5.9487 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 6.3872 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 5.2829 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 5.5233 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 5.4272 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 6.5881 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 4.0962 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 5.6762 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 4.7988 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 6.1599 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 3.2999 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 2.2187 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 0.5123 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 1.3887 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 29 30 1 0 0 0 0 47 30 1 0 0 0 0 21 19 1 0 0 0 0 19 17 1 0 0 0 0 17 16 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 46 1 0 0 0 0 47 46 1 0 0 0 0 16 15 1 0 0 0 0 15 14 1 0 0 0 0 46 44 1 0 0 0 0 17 18 1 0 0 0 0 44 45 1 0 0 0 0 19 20 1 0 0 0 0 47 48 1 1 0 0 0 12 13 1 0 0 0 0 21 22 1 0 0 0 0 44 42 1 0 0 0 0 42 35 1 0 0 0 0 7 8 1 1 0 0 0 23 24 1 6 0 0 0 14 21 1 0 0 0 0 23 25 1 0 0 0 0 47 5 1 0 0 0 0 30 31 1 6 0 0 0 5 6 1 0 0 0 0 5 4 1 0 0 0 0 11 12 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 6 0 0 0 11 10 1 0 0 0 0 37 38 1 0 0 0 0 9 8 1 1 0 0 0 38 39 1 0 0 0 0 12 23 1 0 0 0 0 38 40 1 0 0 0 0 9 7 1 0 0 0 0 38 41 1 1 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 37 36 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 7 29 1 0 0 0 0 42 43 1 0 0 0 0 23 26 1 0 0 0 0 4 2 1 0 0 0 0 9 10 1 0 0 0 0 2 1 1 0 0 0 0 9 26 1 0 0 0 0 2 3 2 0 0 0 0 7 6 1 0 0 0 0 26 77 1 6 0 0 0 14 13 1 0 0 0 0 14 62 1 6 0 0 0 17 65 1 1 0 0 0 18 66 1 0 0 0 0 19 67 1 6 0 0 0 20 68 1 0 0 0 0 21 69 1 1 0 0 0 22 70 1 0 0 0 0 16 63 1 0 0 0 0 16 64 1 0 0 0 0 11 59 1 0 0 0 0 11 60 1 0 0 0 0 12 61 1 6 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 27 78 1 0 0 0 0 27 79 1 0 0 0 0 28 80 1 0 0 0 0 5 52 1 6 0 0 0 6 53 1 0 0 0 0 6 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 32 84 1 0 0 0 0 32 85 1 0 0 0 0 33 86 1 6 0 0 0 46101 1 6 0 0 0 44 97 1 1 0 0 0 45 98 1 0 0 0 0 45 99 1 0 0 0 0 45100 1 0 0 0 0 48102 1 0 0 0 0 48103 1 0 0 0 0 48104 1 0 0 0 0 42 95 1 6 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 31 83 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 41 94 1 0 0 0 0 37 87 1 1 0 0 0 43 96 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 1 51 1 0 0 0 0 M END > <DATABASE_ID> NP0025811 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@@]5(O[C@@]5([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C37H56O11/c1-17-25-20(47-37(28(17)42)30(48-37)32(5,6)43)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h10,17,19-21,23-30,39-43H,9,11-16H2,1-8H3/t17-,19+,20-,21-,23-,24+,25-,26-,27+,28+,29-,30-,33-,34+,35+,36-,37+/m0/s1 > <INCHI_KEY> CNSJLMJKDVWQGM-VYBDBSRDSA-N > <FORMULA> C37H56O11 > <MOLECULAR_WEIGHT> 676.844 > <EXACT_MASS> 676.382262623 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 104 > <JCHEM_AVERAGE_POLARIZABILITY> 74.34017235475041 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,3R,3'S,4R,5R,6S,7R,8R,10S,12S,16R,18S,21R)-7-hydroxy-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxiran]-13-en-3-yl acetate > <ALOGPS_LOGP> 2.95 > <JCHEM_LOGP> 1.8245625489999984 > <ALOGPS_LOGS> -4.20 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.879887145854578 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.163867274273516 > <JCHEM_PKA_STRONGEST_BASIC> -3.1741569065787996 > <JCHEM_POLAR_SURFACE_AREA> 167.67000000000002 > <JCHEM_REFRACTIVITY> 171.03420000000008 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.22e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,3R,3'S,4R,5R,6S,7R,8R,10S,12S,16R,18S,21R)-7-hydroxy-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxiran]-13-en-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025811 (Acetaeaepoxide 3-O-beta-D-xylopyranoside)RDKit 3D 104111 0 0 0 0 0 0 0 0999 V2000 -1.8650 3.6157 2.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 2.8960 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9658 2.7706 0.6618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 2.4117 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 1.7061 -0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2111 0.2752 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2298 -0.8849 -0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1716 -1.6685 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7179 -2.3390 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1748 -2.5686 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -3.9500 0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 -5.0478 -0.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0904 -6.3144 0.5459 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -7.0511 -0.0029 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4228 -6.3564 0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -7.0848 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6995 -8.4372 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7587 -9.1802 -0.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 -9.2331 0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5232 -10.4399 1.0052 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 -8.3988 0.7412 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0073 -9.1381 0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -4.8719 -0.4278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0227 -5.9521 -1.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -5.1195 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -3.4381 -1.0339 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3006 -3.1613 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -1.7435 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -0.7146 -1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0133 0.7087 -1.9351 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0134 0.8679 -3.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 1.1048 -2.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4925 2.6427 -2.3203 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7844 2.9611 -1.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 4.0503 -0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1418 4.6595 -0.7186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7535 3.7615 0.3396 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6659 4.3629 1.7251 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0128 3.2909 2.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 5.5564 1.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 4.7657 2.0325 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 5.0486 -0.9661 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9602 6.1864 -0.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 4.3427 -0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2396 5.2989 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2586 3.0668 -1.4664 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8387 1.7351 -0.7592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8062 1.4489 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 4.0018 2.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5408 2.9251 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1726 4.4573 2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2466 2.2494 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 0.1847 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 0.1573 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2601 -1.3861 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.9877 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -2.4531 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5372 -1.8308 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -4.0256 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4622 -4.0944 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4448 -4.9999 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9907 -7.2145 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4115 -7.2028 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4348 -6.4810 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9622 -8.2880 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 -10.0735 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2231 -9.5590 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 -10.8033 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3183 -8.2382 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 -8.5091 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -5.9268 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -5.8142 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -6.9609 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 -4.3820 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 -6.1084 1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5803 -5.0907 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 -3.3874 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0326 -3.3924 -0.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -3.8067 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2772 -1.5856 -2.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 0.1093 -3.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 1.8343 -3.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.7468 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 0.6132 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 0.8190 -3.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 3.1153 -3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 2.7990 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9008 3.6809 3.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 2.9230 2.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3323 2.4347 2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5378 5.9487 2.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 6.3872 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6475 5.2829 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 5.5233 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 5.4272 -1.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7853 6.5881 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 4.0962 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 5.6762 -1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 4.7988 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 6.1599 -0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 3.2999 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 2.2187 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 0.5123 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 1.3887 0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 29 30 1 0 47 30 1 0 21 19 1 0 19 17 1 0 17 16 1 0 30 32 1 0 32 33 1 0 33 46 1 0 47 46 1 0 16 15 1 0 15 14 1 0 46 44 1 0 17 18 1 0 44 45 1 0 19 20 1 0 47 48 1 1 12 13 1 0 21 22 1 0 44 42 1 0 42 35 1 0 7 8 1 1 23 24 1 6 14 21 1 0 23 25 1 0 47 5 1 0 30 31 1 6 5 6 1 0 5 4 1 0 11 12 1 0 33 34 1 0 35 34 1 6 11 10 1 0 37 38 1 0 9 8 1 1 38 39 1 0 12 23 1 0 38 40 1 0 9 7 1 0 38 41 1 1 35 37 1 0 35 36 1 0 37 36 1 0 26 27 1 0 27 28 1 0 28 29 2 0 7 29 1 0 42 43 1 0 23 26 1 0 4 2 1 0 9 10 1 0 2 1 1 0 9 26 1 0 2 3 2 0 7 6 1 0 26 77 1 6 14 13 1 0 14 62 1 6 17 65 1 1 18 66 1 0 19 67 1 6 20 68 1 0 21 69 1 1 22 70 1 0 16 63 1 0 16 64 1 0 11 59 1 0 11 60 1 0 12 61 1 6 10 57 1 0 10 58 1 0 27 78 1 0 27 79 1 0 28 80 1 0 5 52 1 6 6 53 1 0 6 54 1 0 8 55 1 0 8 56 1 0 32 84 1 0 32 85 1 0 33 86 1 6 46101 1 6 44 97 1 1 45 98 1 0 45 99 1 0 45100 1 0 48102 1 0 48103 1 0 48104 1 0 42 95 1 6 24 71 1 0 24 72 1 0 24 73 1 0 25 74 1 0 25 75 1 0 25 76 1 0 31 81 1 0 31 82 1 0 31 83 1 0 39 88 1 0 39 89 1 0 39 90 1 0 40 91 1 0 40 92 1 0 40 93 1 0 41 94 1 0 37 87 1 1 43 96 1 0 1 49 1 0 1 50 1 0 1 51 1 0 M END PDB for NP0025811 (Acetaeaepoxide 3-O-beta-D-xylopyranoside)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 -1.865 3.616 2.635 0.00 0.00 C+0 HETATM 2 C UNK 0 -1.946 2.896 1.324 0.00 0.00 C+0 HETATM 3 O UNK 0 -2.966 2.771 0.662 0.00 0.00 O+0 HETATM 4 O UNK 0 -0.721 2.412 0.985 0.00 0.00 O+0 HETATM 5 C UNK 0 -0.630 1.706 -0.273 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.211 0.275 -0.126 0.00 0.00 C+0 HETATM 7 C UNK 0 -0.230 -0.885 -0.340 0.00 0.00 C+0 HETATM 8 C UNK 0 0.172 -1.669 0.903 0.00 0.00 C+0 HETATM 9 C UNK 0 -0.718 -2.339 -0.115 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.175 -2.569 0.244 0.00 0.00 C+0 HETATM 11 C UNK 0 -2.394 -3.950 0.840 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.879 -5.048 -0.093 0.00 0.00 C+0 HETATM 13 O UNK 0 -2.090 -6.314 0.546 0.00 0.00 O+0 HETATM 14 C UNK 0 -3.191 -7.051 -0.003 0.00 0.00 C+0 HETATM 15 O UNK 0 -4.423 -6.356 0.171 0.00 0.00 O+0 HETATM 16 C UNK 0 -5.532 -7.085 -0.360 0.00 0.00 C+0 HETATM 17 C UNK 0 -5.699 -8.437 0.331 0.00 0.00 C+0 HETATM 18 O UNK 0 -6.759 -9.180 -0.273 0.00 0.00 O+0 HETATM 19 C UNK 0 -4.397 -9.233 0.236 0.00 0.00 C+0 HETATM 20 O UNK 0 -4.523 -10.440 1.005 0.00 0.00 O+0 HETATM 21 C UNK 0 -3.224 -8.399 0.741 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.007 -9.138 0.546 0.00 0.00 O+0 HETATM 23 C UNK 0 -0.363 -4.872 -0.428 0.00 0.00 C+0 HETATM 24 C UNK 0 0.023 -5.952 -1.468 0.00 0.00 C+0 HETATM 25 C UNK 0 0.513 -5.120 0.823 0.00 0.00 C+0 HETATM 26 C UNK 0 -0.150 -3.438 -1.034 0.00 0.00 C+0 HETATM 27 C UNK 0 1.301 -3.161 -1.490 0.00 0.00 C+0 HETATM 28 C UNK 0 1.521 -1.744 -1.921 0.00 0.00 C+0 HETATM 29 C UNK 0 0.811 -0.715 -1.418 0.00 0.00 C+0 HETATM 30 C UNK 0 1.013 0.709 -1.935 0.00 0.00 C+0 HETATM 31 C UNK 0 0.013 0.868 -3.122 0.00 0.00 C+0 HETATM 32 C UNK 0 2.410 1.105 -2.473 0.00 0.00 C+0 HETATM 33 C UNK 0 2.493 2.643 -2.320 0.00 0.00 C+0 HETATM 34 O UNK 0 3.784 2.961 -1.809 0.00 0.00 O+0 HETATM 35 C UNK 0 3.855 4.050 -0.867 0.00 0.00 C+0 HETATM 36 O UNK 0 5.142 4.660 -0.719 0.00 0.00 O+0 HETATM 37 C UNK 0 4.753 3.761 0.340 0.00 0.00 C+0 HETATM 38 C UNK 0 4.666 4.363 1.725 0.00 0.00 C+0 HETATM 39 C UNK 0 5.013 3.291 2.770 0.00 0.00 C+0 HETATM 40 C UNK 0 5.606 5.556 1.916 0.00 0.00 C+0 HETATM 41 O UNK 0 3.333 4.766 2.033 0.00 0.00 O+0 HETATM 42 C UNK 0 2.739 5.049 -0.966 0.00 0.00 C+0 HETATM 43 O UNK 0 2.960 6.186 -0.128 0.00 0.00 O+0 HETATM 44 C UNK 0 1.427 4.343 -0.609 0.00 0.00 C+0 HETATM 45 C UNK 0 0.240 5.299 -0.795 0.00 0.00 C+0 HETATM 46 C UNK 0 1.259 3.067 -1.466 0.00 0.00 C+0 HETATM 47 C UNK 0 0.839 1.735 -0.759 0.00 0.00 C+0 HETATM 48 C UNK 0 1.806 1.449 0.439 0.00 0.00 C+0 HETATM 49 H UNK 0 -2.854 4.002 2.898 0.00 0.00 H+0 HETATM 50 H UNK 0 -1.541 2.925 3.417 0.00 0.00 H+0 HETATM 51 H UNK 0 -1.173 4.457 2.552 0.00 0.00 H+0 HETATM 52 H UNK 0 -1.247 2.249 -1.002 0.00 0.00 H+0 HETATM 53 H UNK 0 -1.690 0.185 0.855 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.016 0.157 -0.863 0.00 0.00 H+0 HETATM 55 H UNK 0 -0.260 -1.386 1.859 0.00 0.00 H+0 HETATM 56 H UNK 0 1.202 -1.988 1.012 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.786 -2.453 -0.660 0.00 0.00 H+0 HETATM 58 H UNK 0 -2.537 -1.831 0.968 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.909 -4.026 1.821 0.00 0.00 H+0 HETATM 60 H UNK 0 -3.462 -4.094 1.037 0.00 0.00 H+0 HETATM 61 H UNK 0 -2.445 -5.000 -1.035 0.00 0.00 H+0 HETATM 62 H UNK 0 -2.991 -7.215 -1.071 0.00 0.00 H+0 HETATM 63 H UNK 0 -5.412 -7.203 -1.444 0.00 0.00 H+0 HETATM 64 H UNK 0 -6.435 -6.481 -0.217 0.00 0.00 H+0 HETATM 65 H UNK 0 -5.962 -8.288 1.386 0.00 0.00 H+0 HETATM 66 H UNK 0 -6.701 -10.073 0.123 0.00 0.00 H+0 HETATM 67 H UNK 0 -4.223 -9.559 -0.797 0.00 0.00 H+0 HETATM 68 H UNK 0 -3.616 -10.803 1.057 0.00 0.00 H+0 HETATM 69 H UNK 0 -3.318 -8.238 1.823 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.293 -8.509 0.775 0.00 0.00 H+0 HETATM 71 H UNK 0 1.092 -5.927 -1.704 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.532 -5.814 -2.403 0.00 0.00 H+0 HETATM 73 H UNK 0 -0.194 -6.961 -1.100 0.00 0.00 H+0 HETATM 74 H UNK 0 0.334 -4.382 1.609 0.00 0.00 H+0 HETATM 75 H UNK 0 0.321 -6.108 1.254 0.00 0.00 H+0 HETATM 76 H UNK 0 1.580 -5.091 0.582 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.764 -3.387 -1.948 0.00 0.00 H+0 HETATM 78 H UNK 0 2.033 -3.392 -0.711 0.00 0.00 H+0 HETATM 79 H UNK 0 1.534 -3.807 -2.345 0.00 0.00 H+0 HETATM 80 H UNK 0 2.277 -1.586 -2.684 0.00 0.00 H+0 HETATM 81 H UNK 0 0.209 0.109 -3.891 0.00 0.00 H+0 HETATM 82 H UNK 0 0.096 1.834 -3.628 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.031 0.747 -2.823 0.00 0.00 H+0 HETATM 84 H UNK 0 3.217 0.613 -1.915 0.00 0.00 H+0 HETATM 85 H UNK 0 2.547 0.819 -3.523 0.00 0.00 H+0 HETATM 86 H UNK 0 2.420 3.115 -3.308 0.00 0.00 H+0 HETATM 87 H UNK 0 5.254 2.799 0.344 0.00 0.00 H+0 HETATM 88 H UNK 0 4.901 3.681 3.788 0.00 0.00 H+0 HETATM 89 H UNK 0 6.037 2.923 2.648 0.00 0.00 H+0 HETATM 90 H UNK 0 4.332 2.435 2.687 0.00 0.00 H+0 HETATM 91 H UNK 0 5.538 5.949 2.937 0.00 0.00 H+0 HETATM 92 H UNK 0 5.341 6.387 1.254 0.00 0.00 H+0 HETATM 93 H UNK 0 6.648 5.283 1.715 0.00 0.00 H+0 HETATM 94 H UNK 0 3.116 5.523 1.449 0.00 0.00 H+0 HETATM 95 H UNK 0 2.688 5.427 -1.995 0.00 0.00 H+0 HETATM 96 H UNK 0 3.785 6.588 -0.466 0.00 0.00 H+0 HETATM 97 H UNK 0 1.434 4.096 0.455 0.00 0.00 H+0 HETATM 98 H UNK 0 0.192 5.676 -1.823 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.708 4.799 -0.577 0.00 0.00 H+0 HETATM 100 H UNK 0 0.320 6.160 -0.124 0.00 0.00 H+0 HETATM 101 H UNK 0 0.466 3.300 -2.190 0.00 0.00 H+0 HETATM 102 H UNK 0 1.749 2.219 1.213 0.00 0.00 H+0 HETATM 103 H UNK 0 1.580 0.512 0.948 0.00 0.00 H+0 HETATM 104 H UNK 0 2.854 1.389 0.136 0.00 0.00 H+0 CONECT 1 2 49 50 51 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 47 6 4 52 CONECT 6 5 7 53 54 CONECT 7 8 9 29 6 CONECT 8 7 9 55 56 CONECT 9 8 7 10 26 CONECT 10 11 9 57 58 CONECT 11 12 10 59 60 CONECT 12 13 11 23 61 CONECT 13 12 14 CONECT 14 15 21 13 62 CONECT 15 16 14 CONECT 16 17 15 63 64 CONECT 17 19 16 18 65 CONECT 18 17 66 CONECT 19 21 17 20 67 CONECT 20 19 68 CONECT 21 19 22 14 69 CONECT 22 21 70 CONECT 23 24 25 12 26 CONECT 24 23 71 72 73 CONECT 25 23 74 75 76 CONECT 26 27 23 9 77 CONECT 27 26 28 78 79 CONECT 28 27 29 80 CONECT 29 30 28 7 CONECT 30 29 47 32 31 CONECT 31 30 81 82 83 CONECT 32 30 33 84 85 CONECT 33 32 46 34 86 CONECT 34 33 35 CONECT 35 42 34 37 36 CONECT 36 35 37 CONECT 37 38 35 36 87 CONECT 38 37 39 40 41 CONECT 39 38 88 89 90 CONECT 40 38 91 92 93 CONECT 41 38 94 CONECT 42 44 35 43 95 CONECT 43 42 96 CONECT 44 46 45 42 97 CONECT 45 44 98 99 100 CONECT 46 33 47 44 101 CONECT 47 30 46 48 5 CONECT 48 47 102 103 104 CONECT 49 1 CONECT 50 1 CONECT 51 1 CONECT 52 5 CONECT 53 6 CONECT 54 6 CONECT 55 8 CONECT 56 8 CONECT 57 10 CONECT 58 10 CONECT 59 11 CONECT 60 11 CONECT 61 12 CONECT 62 14 CONECT 63 16 CONECT 64 16 CONECT 65 17 CONECT 66 18 CONECT 67 19 CONECT 68 20 CONECT 69 21 CONECT 70 22 CONECT 71 24 CONECT 72 24 CONECT 73 24 CONECT 74 25 CONECT 75 25 CONECT 76 25 CONECT 77 26 CONECT 78 27 CONECT 79 27 CONECT 80 28 CONECT 81 31 CONECT 82 31 CONECT 83 31 CONECT 84 32 CONECT 85 32 CONECT 86 33 CONECT 87 37 CONECT 88 39 CONECT 89 39 CONECT 90 39 CONECT 91 40 CONECT 92 40 CONECT 93 40 CONECT 94 41 CONECT 95 42 CONECT 96 43 CONECT 97 44 CONECT 98 45 CONECT 99 45 CONECT 100 45 CONECT 101 46 CONECT 102 48 CONECT 103 48 CONECT 104 48 MASTER 0 0 0 0 0 0 0 0 104 0 222 0 END SMILES for NP0025811 (Acetaeaepoxide 3-O-beta-D-xylopyranoside)[H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@@]5(O[C@@]5([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025811 (Acetaeaepoxide 3-O-beta-D-xylopyranoside)InChI=1S/C37H56O11/c1-17-25-20(47-37(28(17)42)30(48-37)32(5,6)43)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h10,17,19-21,23-30,39-43H,9,11-16H2,1-8H3/t17-,19+,20-,21-,23-,24+,25-,26-,27+,28+,29-,30-,33-,34+,35+,36-,37+/m0/s1 3D Structure for NP0025811 (Acetaeaepoxide 3-O-beta-D-xylopyranoside) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C37H56O11 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 676.8440 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 676.38226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,3R,3'S,4R,5R,6S,7R,8R,10S,12S,16R,18S,21R)-7-hydroxy-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxiran]-13-en-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,3R,3'S,4R,5R,6S,7R,8R,10S,12S,16R,18S,21R)-7-hydroxy-3'-(2-hydroxypropan-2-yl)-4,6,12,17,17-pentamethyl-18-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-9-oxaspiro[hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane-8,2'-oxiran]-13-en-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])C([H])([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@]34C([H])([H])[C@@]33C(=C([H])C([H])([H])[C@@]4([H])C2(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@]4([H])O[C@@]5(O[C@@]5([H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]4([H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C3([H])[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H56O11/c1-17-25-20(47-37(28(17)42)30(48-37)32(5,6)43)13-33(7)22-10-9-21-31(3,4)23(46-29-27(41)26(40)19(39)15-44-29)11-12-35(21)16-36(22,35)14-24(34(25,33)8)45-18(2)38/h10,17,19-21,23-30,39-43H,9,11-16H2,1-8H3/t17-,19+,20-,21-,23-,24+,25-,26-,27+,28+,29-,30-,33-,34+,35+,36-,37+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | CNSJLMJKDVWQGM-VYBDBSRDSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Steroids and steroid derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Cycloartanols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Cycloartanols and derivatives | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Substituents |
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Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 23278433 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 15515494 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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