Showing NP-Card for Cimiracemoside O (NP0026049)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 18:00:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:51:21 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0026049 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Cimiracemoside O | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Cimiracemoside O is found in Cimicifuga racemosa. It was first documented in 2002 (Chen, S.-N., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0026049 (Cimiracemoside O)Mrv1652306192120003D 109117 0 0 0 0 999 V2000 -3.9689 -11.5884 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -10.4312 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 -9.8286 1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -10.1424 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -9.0967 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8582 -7.7214 -0.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9310 -6.6599 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -6.7730 -0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1514 -5.7057 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -4.4104 -0.8391 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2586 -3.7057 0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2470 -2.2895 0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7754 -1.4787 -0.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8235 -0.7656 0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7808 0.0756 -0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3019 0.7346 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3351 2.2807 0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1767 2.6829 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 2.5773 2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 3.0418 4.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 2.1663 2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 2.9790 -0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1176 2.9036 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 4.4666 -0.7064 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2242 4.7081 -2.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5351 3.3125 -2.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7123 2.3064 -1.7651 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6972 2.2206 -2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 0.8923 -1.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 0.0995 -2.9749 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9703 -1.2622 -2.8105 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1212 -2.1529 -1.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6707 -3.6079 -1.6818 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0615 -3.6275 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -4.3229 -3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 5.3542 -1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 6.5790 -1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9156 6.2881 0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5711 5.5468 0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5962 6.5466 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 7.5119 -1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 8.8151 -1.6956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4996 9.5159 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 8.6327 -1.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3945 9.7220 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 7.7399 -2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 7.2174 -1.0952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9754 -8.0772 -0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1307 -8.2347 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -9.2748 -0.6506 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7273 -10.4695 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -12.4583 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -11.8431 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -11.3175 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -9.1894 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -7.6751 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -7.5381 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -6.7458 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -4.5118 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -4.2775 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -3.6915 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -2.3177 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -1.8405 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.8305 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -0.7546 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 0.3196 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 0.4085 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 2.6237 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 4.0884 4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 2.4136 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 2.9599 4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 3.4886 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.8872 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 3.2729 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 4.4830 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 5.2909 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 3.0937 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 3.2818 -3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 1.9561 -3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 1.4657 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.1659 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.0425 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.0610 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 0.6607 -3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -1.1322 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -1.7168 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -2.2654 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -3.0676 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -3.2040 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -4.6504 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -5.3750 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -3.8632 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -4.2951 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 5.6621 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 7.2124 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 5.0893 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 7.3474 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 6.0406 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 7.0020 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 9.3491 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 9.7168 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 9.4299 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 9.9946 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 10.6121 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 6.8876 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -8.0640 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -7.3955 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -9.4178 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -10.4254 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 47 46 1 0 0 0 0 44 46 1 0 0 0 0 42 44 1 0 0 0 0 13 15 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 29 30 1 0 0 0 0 5 50 1 0 0 0 0 50 48 1 0 0 0 0 10 33 1 0 0 0 0 33 32 1 0 0 0 0 13 12 1 1 0 0 0 48 8 1 0 0 0 0 12 11 1 0 0 0 0 8 7 1 0 0 0 0 11 10 1 0 0 0 0 7 6 1 0 0 0 0 13 14 1 0 0 0 0 6 5 1 0 0 0 0 22 24 1 0 0 0 0 8 9 1 0 0 0 0 22 23 1 1 0 0 0 10 9 1 0 0 0 0 48 49 1 0 0 0 0 33 34 1 1 0 0 0 50 51 1 0 0 0 0 33 35 1 0 0 0 0 24 25 1 0 0 0 0 22 27 1 0 0 0 0 44 47 1 0 0 0 0 47 37 1 0 0 0 0 27 26 1 0 0 0 0 25 26 1 0 0 0 0 24 39 1 0 0 0 0 25 36 1 0 0 0 0 38 39 1 0 0 0 0 15 29 1 0 0 0 0 39 40 1 0 0 0 0 15 14 1 1 0 0 0 37 41 1 6 0 0 0 27 28 1 6 0 0 0 41 42 1 0 0 0 0 17 18 1 0 0 0 0 44 45 1 1 0 0 0 42 43 1 0 0 0 0 18 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 29 27 1 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 4 2 1 0 0 0 0 17 16 1 0 0 0 0 2 1 1 0 0 0 0 13 32 1 0 0 0 0 2 3 2 0 0 0 0 37 36 1 0 0 0 0 37 38 1 0 0 0 0 5 4 1 0 0 0 0 42100 1 6 0 0 0 47105 1 1 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 5 55 1 1 0 0 0 8 58 1 6 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 48106 1 1 0 0 0 49107 1 0 0 0 0 50108 1 6 0 0 0 51109 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 29 82 1 1 0 0 0 17 68 1 6 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 32 87 1 6 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 10 59 1 6 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 24 75 1 6 0 0 0 25 76 1 6 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 1 0 0 0 40 97 1 0 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 43101 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 M END 3D MOL for NP0026049 (Cimiracemoside O)RDKit 3D 109117 0 0 0 0 0 0 0 0999 V2000 -3.9689 -11.5884 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -10.4312 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 -9.8286 1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -10.1424 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -9.0967 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8582 -7.7214 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -6.6599 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -6.7730 -0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1514 -5.7057 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -4.4104 -0.8391 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2586 -3.7057 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -2.2895 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -1.4787 -0.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8235 -0.7656 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.0756 -0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3019 0.7346 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 2.2807 0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1767 2.6829 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 2.5773 2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 3.0418 4.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 2.1663 2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 2.9790 -0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1176 2.9036 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 4.4666 -0.7064 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2242 4.7081 -2.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5351 3.3125 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 2.3064 -1.7651 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6972 2.2206 -2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 0.8923 -1.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 0.0995 -2.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -1.2622 -2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -2.1529 -1.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6707 -3.6079 -1.6818 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0615 -3.6275 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -4.3229 -3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 5.3542 -1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 6.5790 -1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9156 6.2881 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 5.5468 0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5962 6.5466 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 7.5119 -1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 8.8151 -1.6956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4996 9.5159 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 8.6327 -1.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3945 9.7220 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 7.7399 -2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 7.2174 -1.0952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9754 -8.0772 -0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1307 -8.2347 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -9.2748 -0.6506 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7273 -10.4695 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -12.4583 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -11.8431 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -11.3175 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -9.1894 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -7.6751 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -7.5381 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -6.7458 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -4.5118 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -4.2775 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -3.6915 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -2.3177 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -1.8405 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.8305 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -0.7546 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 0.3196 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 0.4085 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 2.6237 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 4.0884 4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 2.4136 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 2.9599 4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 3.4886 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.8872 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 3.2729 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 4.4830 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 5.2909 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 3.0937 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 3.2818 -3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 1.9561 -3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 1.4657 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.1659 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.0425 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.0610 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 0.6607 -3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -1.1322 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -1.7168 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -2.2654 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -3.0676 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -3.2040 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -4.6504 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -5.3750 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -3.8632 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -4.2951 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 5.6621 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 7.2124 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 5.0893 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 7.3474 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 6.0406 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 7.0020 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 9.3491 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 9.7168 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 9.4299 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 9.9946 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 10.6121 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 6.8876 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -8.0640 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -7.3955 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -9.4178 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -10.4254 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 47 46 1 0 44 46 1 0 42 44 1 0 13 15 1 0 32 31 1 0 31 30 1 0 29 30 1 0 5 50 1 0 50 48 1 0 10 33 1 0 33 32 1 0 13 12 1 1 48 8 1 0 12 11 1 0 8 7 1 0 11 10 1 0 7 6 1 0 13 14 1 0 6 5 1 0 22 24 1 0 8 9 1 0 22 23 1 1 10 9 1 0 48 49 1 0 33 34 1 1 50 51 1 0 33 35 1 0 24 25 1 0 22 27 1 0 44 47 1 0 47 37 1 0 27 26 1 0 25 26 1 0 24 39 1 0 25 36 1 0 38 39 1 0 15 29 1 0 39 40 1 0 15 14 1 1 37 41 1 6 27 28 1 6 41 42 1 0 17 18 1 0 44 45 1 1 42 43 1 0 18 19 1 0 15 16 1 0 19 20 1 0 29 27 1 0 19 21 2 0 17 22 1 0 4 2 1 0 17 16 1 0 2 1 1 0 13 32 1 0 2 3 2 0 37 36 1 0 37 38 1 0 5 4 1 0 42100 1 6 47105 1 1 45102 1 0 45103 1 0 45104 1 0 5 55 1 1 8 58 1 6 6 56 1 0 6 57 1 0 48106 1 1 49107 1 0 50108 1 6 51109 1 0 26 77 1 0 26 78 1 0 29 82 1 1 17 68 1 6 16 66 1 0 16 67 1 0 32 87 1 6 31 85 1 0 31 86 1 0 12 62 1 0 12 63 1 0 11 60 1 0 11 61 1 0 10 59 1 6 14 64 1 0 14 65 1 0 30 83 1 0 30 84 1 0 23 72 1 0 23 73 1 0 23 74 1 0 34 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 24 75 1 6 25 76 1 6 38 94 1 0 38 95 1 0 39 96 1 1 40 97 1 0 40 98 1 0 40 99 1 0 28 79 1 0 28 80 1 0 28 81 1 0 43101 1 0 20 69 1 0 20 70 1 0 20 71 1 0 1 52 1 0 1 53 1 0 1 54 1 0 M END 3D SDF for NP0026049 (Cimiracemoside O)Mrv1652306192120003D 109117 0 0 0 0 999 V2000 -3.9689 -11.5884 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -10.4312 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 -9.8286 1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -10.1424 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -9.0967 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8582 -7.7214 -0.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9310 -6.6599 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -6.7730 -0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1514 -5.7057 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -4.4104 -0.8391 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2586 -3.7057 0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2470 -2.2895 0.2274 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7754 -1.4787 -0.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8235 -0.7656 0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7808 0.0756 -0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3019 0.7346 0.4101 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3351 2.2807 0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1767 2.6829 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 2.5773 2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 3.0418 4.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 2.1663 2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 2.9790 -0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1176 2.9036 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 4.4666 -0.7064 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2242 4.7081 -2.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5351 3.3125 -2.5978 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7123 2.3064 -1.7651 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6972 2.2206 -2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 0.8923 -1.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 0.0995 -2.9749 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9703 -1.2622 -2.8105 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1212 -2.1529 -1.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6707 -3.6079 -1.6818 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0615 -3.6275 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -4.3229 -3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 5.3542 -1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 6.5790 -1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9156 6.2881 0.3265 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5711 5.5468 0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5962 6.5466 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 7.5119 -1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 8.8151 -1.6956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4996 9.5159 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 8.6327 -1.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3945 9.7220 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 7.7399 -2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 7.2174 -1.0952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9754 -8.0772 -0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1307 -8.2347 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -9.2748 -0.6506 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7273 -10.4695 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -12.4583 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -11.8431 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -11.3175 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -9.1894 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -7.6751 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -7.5381 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -6.7458 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -4.5118 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -4.2775 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -3.6915 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -2.3177 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -1.8405 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.8305 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -0.7546 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 0.3196 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 0.4085 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 2.6237 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 4.0884 4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 2.4136 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 2.9599 4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 3.4886 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.8872 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 3.2729 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 4.4830 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 5.2909 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 3.0937 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 3.2818 -3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 1.9561 -3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 1.4657 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.1659 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.0425 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.0610 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 0.6607 -3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -1.1322 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -1.7168 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -2.2654 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -3.0676 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -3.2040 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -4.6504 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -5.3750 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -3.8632 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -4.2951 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 5.6621 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 7.2124 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 5.0893 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 7.3474 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 6.0406 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 7.0020 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 9.3491 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 9.7168 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 9.4299 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 9.9946 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 10.6121 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 6.8876 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -8.0640 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -7.3955 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -9.4178 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -10.4254 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 47 46 1 0 0 0 0 44 46 1 0 0 0 0 42 44 1 0 0 0 0 13 15 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 29 30 1 0 0 0 0 5 50 1 0 0 0 0 50 48 1 0 0 0 0 10 33 1 0 0 0 0 33 32 1 0 0 0 0 13 12 1 1 0 0 0 48 8 1 0 0 0 0 12 11 1 0 0 0 0 8 7 1 0 0 0 0 11 10 1 0 0 0 0 7 6 1 0 0 0 0 13 14 1 0 0 0 0 6 5 1 0 0 0 0 22 24 1 0 0 0 0 8 9 1 0 0 0 0 22 23 1 1 0 0 0 10 9 1 0 0 0 0 48 49 1 0 0 0 0 33 34 1 1 0 0 0 50 51 1 0 0 0 0 33 35 1 0 0 0 0 24 25 1 0 0 0 0 22 27 1 0 0 0 0 44 47 1 0 0 0 0 47 37 1 0 0 0 0 27 26 1 0 0 0 0 25 26 1 0 0 0 0 24 39 1 0 0 0 0 25 36 1 0 0 0 0 38 39 1 0 0 0 0 15 29 1 0 0 0 0 39 40 1 0 0 0 0 15 14 1 1 0 0 0 37 41 1 6 0 0 0 27 28 1 6 0 0 0 41 42 1 0 0 0 0 17 18 1 0 0 0 0 44 45 1 1 0 0 0 42 43 1 0 0 0 0 18 19 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 29 27 1 0 0 0 0 19 21 2 0 0 0 0 17 22 1 0 0 0 0 4 2 1 0 0 0 0 17 16 1 0 0 0 0 2 1 1 0 0 0 0 13 32 1 0 0 0 0 2 3 2 0 0 0 0 37 36 1 0 0 0 0 37 38 1 0 0 0 0 5 4 1 0 0 0 0 42100 1 6 0 0 0 47105 1 1 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 5 55 1 1 0 0 0 8 58 1 6 0 0 0 6 56 1 0 0 0 0 6 57 1 0 0 0 0 48106 1 1 0 0 0 49107 1 0 0 0 0 50108 1 6 0 0 0 51109 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 29 82 1 1 0 0 0 17 68 1 6 0 0 0 16 66 1 0 0 0 0 16 67 1 0 0 0 0 32 87 1 6 0 0 0 31 85 1 0 0 0 0 31 86 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 10 59 1 6 0 0 0 14 64 1 0 0 0 0 14 65 1 0 0 0 0 30 83 1 0 0 0 0 30 84 1 0 0 0 0 23 72 1 0 0 0 0 23 73 1 0 0 0 0 23 74 1 0 0 0 0 34 88 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 35 91 1 0 0 0 0 35 92 1 0 0 0 0 35 93 1 0 0 0 0 24 75 1 6 0 0 0 25 76 1 6 0 0 0 38 94 1 0 0 0 0 38 95 1 0 0 0 0 39 96 1 1 0 0 0 40 97 1 0 0 0 0 40 98 1 0 0 0 0 40 99 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 28 81 1 0 0 0 0 43101 1 0 0 0 0 20 69 1 0 0 0 0 20 70 1 0 0 0 0 20 71 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 M END > <DATABASE_ID> NP0026049 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])[C@]7(C([H])([H])[C@@]57C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])O[C@@]12C([H])([H])[H] > <INCHI_IDENTIFIER> InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,34+,35-,36-,37-,38+,39-/m1/s1 > <INCHI_KEY> PGTPUTFNHDMKJT-HWLKCIBMSA-N > <FORMULA> C39H58O12 > <MOLECULAR_WEIGHT> 718.881 > <EXACT_MASS> 718.392827308 > <JCHEM_ACCEPTOR_COUNT> 10 > <JCHEM_ATOM_COUNT> 109 > <JCHEM_AVERAGE_POLARIZABILITY> 79.61449731441907 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 3 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,1'R,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate > <ALOGPS_LOGP> 3.62 > <JCHEM_LOGP> 3.1900855156666648 > <ALOGPS_LOGS> -5.13 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 9 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.30268784242157 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.074459197663243 > <JCHEM_PKA_STRONGEST_BASIC> -3.685226152154964 > <JCHEM_POLAR_SURFACE_AREA> 162.74 > <JCHEM_REFRACTIVITY> 177.22510000000005 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.28e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,1'R,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0026049 (Cimiracemoside O)RDKit 3D 109117 0 0 0 0 0 0 0 0999 V2000 -3.9689 -11.5884 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -10.4312 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3774 -9.8286 1.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1671 -10.1424 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -9.0967 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8582 -7.7214 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -6.6599 0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 -6.7730 -0.7669 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1514 -5.7057 -0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -4.4104 -0.8391 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2586 -3.7057 0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -2.2895 0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -1.4787 -0.5547 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8235 -0.7656 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7808 0.0756 -0.4674 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3019 0.7346 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 2.2807 0.5184 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1767 2.6829 1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2804 2.5773 2.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 3.0418 4.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 2.1663 2.3298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 2.9790 -0.3456 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1176 2.9036 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 4.4666 -0.7064 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2242 4.7081 -2.0061 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5351 3.3125 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 2.3064 -1.7651 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6972 2.2206 -2.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 0.8923 -1.6612 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3011 0.0995 -2.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 -1.2622 -2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -2.1529 -1.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6707 -3.6079 -1.6818 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0615 -3.6275 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 -4.3229 -3.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 5.3542 -1.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 6.5790 -1.1014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9156 6.2881 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 5.5468 0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5962 6.5466 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 7.5119 -1.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 8.8151 -1.6956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4996 9.5159 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5495 8.6327 -1.4476 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3945 9.7220 -0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 7.7399 -2.3488 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 7.2174 -1.0952 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9754 -8.0772 -0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1307 -8.2347 -1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -9.2748 -0.6506 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7273 -10.4695 -0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -12.4583 -0.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7303 -11.8431 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4664 -11.3175 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0259 -9.1894 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -7.6751 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -7.5381 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0493 -6.7458 -1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 -4.5118 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5106 -4.2775 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -3.6915 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 -2.3177 -0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 -1.8405 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -0.8305 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 -0.7546 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2466 0.3196 1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 0.4085 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 2.6237 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 4.0884 4.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 2.4136 4.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 2.9599 4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1273 3.4886 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.8872 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 3.2729 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6486 4.4830 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 5.2909 -2.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 3.0937 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2776 3.2818 -3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 1.9561 -3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 1.4657 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2446 3.1659 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.0425 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.0610 -3.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 0.6607 -3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 -1.1322 -2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -1.7168 -3.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1563 -2.2654 -2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7983 -3.0676 -1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -3.2040 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -4.6504 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1037 -5.3750 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6059 -3.8632 -3.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -4.2951 -3.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 5.6621 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8597 7.2124 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 5.0893 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 7.3474 1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 6.0406 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 7.0020 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 9.3491 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 9.7168 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4489 9.4299 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 9.9946 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 10.6121 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4512 6.8876 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3457 -8.0640 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -7.3955 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1664 -9.4178 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 -10.4254 -0.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 47 46 1 0 44 46 1 0 42 44 1 0 13 15 1 0 32 31 1 0 31 30 1 0 29 30 1 0 5 50 1 0 50 48 1 0 10 33 1 0 33 32 1 0 13 12 1 1 48 8 1 0 12 11 1 0 8 7 1 0 11 10 1 0 7 6 1 0 13 14 1 0 6 5 1 0 22 24 1 0 8 9 1 0 22 23 1 1 10 9 1 0 48 49 1 0 33 34 1 1 50 51 1 0 33 35 1 0 24 25 1 0 22 27 1 0 44 47 1 0 47 37 1 0 27 26 1 0 25 26 1 0 24 39 1 0 25 36 1 0 38 39 1 0 15 29 1 0 39 40 1 0 15 14 1 1 37 41 1 6 27 28 1 6 41 42 1 0 17 18 1 0 44 45 1 1 42 43 1 0 18 19 1 0 15 16 1 0 19 20 1 0 29 27 1 0 19 21 2 0 17 22 1 0 4 2 1 0 17 16 1 0 2 1 1 0 13 32 1 0 2 3 2 0 37 36 1 0 37 38 1 0 5 4 1 0 42100 1 6 47105 1 1 45102 1 0 45103 1 0 45104 1 0 5 55 1 1 8 58 1 6 6 56 1 0 6 57 1 0 48106 1 1 49107 1 0 50108 1 6 51109 1 0 26 77 1 0 26 78 1 0 29 82 1 1 17 68 1 6 16 66 1 0 16 67 1 0 32 87 1 6 31 85 1 0 31 86 1 0 12 62 1 0 12 63 1 0 11 60 1 0 11 61 1 0 10 59 1 6 14 64 1 0 14 65 1 0 30 83 1 0 30 84 1 0 23 72 1 0 23 73 1 0 23 74 1 0 34 88 1 0 34 89 1 0 34 90 1 0 35 91 1 0 35 92 1 0 35 93 1 0 24 75 1 6 25 76 1 6 38 94 1 0 38 95 1 0 39 96 1 1 40 97 1 0 40 98 1 0 40 99 1 0 28 79 1 0 28 80 1 0 28 81 1 0 43101 1 0 20 69 1 0 20 70 1 0 20 71 1 0 1 52 1 0 1 53 1 0 1 54 1 0 M END PDB for NP0026049 (Cimiracemoside O)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 -3.969 -11.588 0.122 0.00 0.00 C+0 HETATM 2 C UNK 0 -3.158 -10.431 0.619 0.00 0.00 C+0 HETATM 3 O UNK 0 -3.377 -9.829 1.659 0.00 0.00 O+0 HETATM 4 O UNK 0 -2.167 -10.142 -0.265 0.00 0.00 O+0 HETATM 5 C UNK 0 -1.256 -9.097 0.135 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.858 -7.721 -0.176 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.931 -6.660 0.052 0.00 0.00 O+0 HETATM 8 C UNK 0 0.227 -6.773 -0.767 0.00 0.00 C+0 HETATM 9 O UNK 0 1.151 -5.706 -0.522 0.00 0.00 O+0 HETATM 10 C UNK 0 0.624 -4.410 -0.839 0.00 0.00 C+0 HETATM 11 C UNK 0 0.259 -3.706 0.471 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.247 -2.289 0.227 0.00 0.00 C+0 HETATM 13 C UNK 0 0.775 -1.479 -0.555 0.00 0.00 C+0 HETATM 14 C UNK 0 1.823 -0.766 0.257 0.00 0.00 C+0 HETATM 15 C UNK 0 0.781 0.076 -0.467 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.302 0.735 0.410 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.335 2.281 0.518 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.177 2.683 1.898 0.00 0.00 O+0 HETATM 19 C UNK 0 -1.280 2.577 2.687 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.960 3.042 4.074 0.00 0.00 C+0 HETATM 21 O UNK 0 -2.375 2.166 2.330 0.00 0.00 O+0 HETATM 22 C UNK 0 0.735 2.979 -0.346 0.00 0.00 C+0 HETATM 23 C UNK 0 2.118 2.904 0.371 0.00 0.00 C+0 HETATM 24 C UNK 0 0.411 4.467 -0.706 0.00 0.00 C+0 HETATM 25 C UNK 0 1.224 4.708 -2.006 0.00 0.00 C+0 HETATM 26 C UNK 0 1.535 3.313 -2.598 0.00 0.00 C+0 HETATM 27 C UNK 0 0.712 2.306 -1.765 0.00 0.00 C+0 HETATM 28 C UNK 0 -0.697 2.221 -2.431 0.00 0.00 C+0 HETATM 29 C UNK 0 1.342 0.892 -1.661 0.00 0.00 C+0 HETATM 30 C UNK 0 1.301 0.100 -2.975 0.00 0.00 C+0 HETATM 31 C UNK 0 1.970 -1.262 -2.811 0.00 0.00 C+0 HETATM 32 C UNK 0 1.121 -2.153 -1.892 0.00 0.00 C+0 HETATM 33 C UNK 0 1.671 -3.608 -1.682 0.00 0.00 C+0 HETATM 34 C UNK 0 3.062 -3.628 -1.010 0.00 0.00 C+0 HETATM 35 C UNK 0 1.825 -4.323 -3.047 0.00 0.00 C+0 HETATM 36 O UNK 0 2.475 5.354 -1.812 0.00 0.00 O+0 HETATM 37 C UNK 0 2.385 6.579 -1.101 0.00 0.00 C+0 HETATM 38 C UNK 0 1.916 6.288 0.327 0.00 0.00 C+0 HETATM 39 C UNK 0 0.571 5.547 0.386 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.596 6.547 0.313 0.00 0.00 C+0 HETATM 41 O UNK 0 1.505 7.512 -1.756 0.00 0.00 O+0 HETATM 42 C UNK 0 2.094 8.815 -1.696 0.00 0.00 C+0 HETATM 43 O UNK 0 1.500 9.516 -0.619 0.00 0.00 O+0 HETATM 44 C UNK 0 3.550 8.633 -1.448 0.00 0.00 C+0 HETATM 45 C UNK 0 4.394 9.722 -0.903 0.00 0.00 C+0 HETATM 46 O UNK 0 4.226 7.740 -2.349 0.00 0.00 O+0 HETATM 47 C UNK 0 3.745 7.217 -1.095 0.00 0.00 C+0 HETATM 48 C UNK 0 0.975 -8.077 -0.448 0.00 0.00 C+0 HETATM 49 O UNK 0 2.131 -8.235 -1.290 0.00 0.00 O+0 HETATM 50 C UNK 0 0.049 -9.275 -0.651 0.00 0.00 C+0 HETATM 51 O UNK 0 0.727 -10.470 -0.230 0.00 0.00 O+0 HETATM 52 H UNK 0 -3.323 -12.458 -0.024 0.00 0.00 H+0 HETATM 53 H UNK 0 -4.730 -11.843 0.864 0.00 0.00 H+0 HETATM 54 H UNK 0 -4.466 -11.318 -0.813 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.026 -9.189 1.205 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.221 -7.675 -1.210 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.732 -7.538 0.458 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.049 -6.746 -1.830 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.291 -4.512 -1.442 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.511 -4.277 1.003 0.00 0.00 H+0 HETATM 61 H UNK 0 1.123 -3.692 1.146 0.00 0.00 H+0 HETATM 62 H UNK 0 -1.189 -2.318 -0.334 0.00 0.00 H+0 HETATM 63 H UNK 0 -0.472 -1.841 1.200 0.00 0.00 H+0 HETATM 64 H UNK 0 1.779 -0.831 1.341 0.00 0.00 H+0 HETATM 65 H UNK 0 2.849 -0.755 -0.096 0.00 0.00 H+0 HETATM 66 H UNK 0 -0.247 0.320 1.424 0.00 0.00 H+0 HETATM 67 H UNK 0 -1.273 0.409 0.015 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.325 2.624 0.187 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.646 4.088 4.051 0.00 0.00 H+0 HETATM 70 H UNK 0 -0.175 2.414 4.503 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.854 2.960 4.699 0.00 0.00 H+0 HETATM 72 H UNK 0 2.127 3.489 1.295 0.00 0.00 H+0 HETATM 73 H UNK 0 2.380 1.887 0.672 0.00 0.00 H+0 HETATM 74 H UNK 0 2.937 3.273 -0.252 0.00 0.00 H+0 HETATM 75 H UNK 0 -0.649 4.483 -0.989 0.00 0.00 H+0 HETATM 76 H UNK 0 0.631 5.291 -2.721 0.00 0.00 H+0 HETATM 77 H UNK 0 2.609 3.094 -2.541 0.00 0.00 H+0 HETATM 78 H UNK 0 1.278 3.282 -3.663 0.00 0.00 H+0 HETATM 79 H UNK 0 -0.614 1.956 -3.492 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.337 1.466 -1.968 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.245 3.166 -2.412 0.00 0.00 H+0 HETATM 82 H UNK 0 2.411 1.042 -1.456 0.00 0.00 H+0 HETATM 83 H UNK 0 0.272 -0.061 -3.315 0.00 0.00 H+0 HETATM 84 H UNK 0 1.819 0.661 -3.761 0.00 0.00 H+0 HETATM 85 H UNK 0 2.988 -1.132 -2.428 0.00 0.00 H+0 HETATM 86 H UNK 0 2.057 -1.717 -3.803 0.00 0.00 H+0 HETATM 87 H UNK 0 0.156 -2.265 -2.412 0.00 0.00 H+0 HETATM 88 H UNK 0 3.798 -3.068 -1.595 0.00 0.00 H+0 HETATM 89 H UNK 0 3.046 -3.204 -0.003 0.00 0.00 H+0 HETATM 90 H UNK 0 3.445 -4.650 -0.921 0.00 0.00 H+0 HETATM 91 H UNK 0 2.104 -5.375 -2.921 0.00 0.00 H+0 HETATM 92 H UNK 0 2.606 -3.863 -3.661 0.00 0.00 H+0 HETATM 93 H UNK 0 0.888 -4.295 -3.615 0.00 0.00 H+0 HETATM 94 H UNK 0 2.670 5.662 0.819 0.00 0.00 H+0 HETATM 95 H UNK 0 1.860 7.212 0.915 0.00 0.00 H+0 HETATM 96 H UNK 0 0.488 5.089 1.378 0.00 0.00 H+0 HETATM 97 H UNK 0 -0.476 7.347 1.050 0.00 0.00 H+0 HETATM 98 H UNK 0 -1.543 6.041 0.534 0.00 0.00 H+0 HETATM 99 H UNK 0 -0.690 7.002 -0.677 0.00 0.00 H+0 HETATM 100 H UNK 0 1.902 9.349 -2.632 0.00 0.00 H+0 HETATM 101 H UNK 0 0.600 9.717 -0.926 0.00 0.00 H+0 HETATM 102 H UNK 0 5.449 9.430 -0.851 0.00 0.00 H+0 HETATM 103 H UNK 0 4.075 9.995 0.108 0.00 0.00 H+0 HETATM 104 H UNK 0 4.325 10.612 -1.537 0.00 0.00 H+0 HETATM 105 H UNK 0 4.451 6.888 -0.354 0.00 0.00 H+0 HETATM 106 H UNK 0 1.346 -8.064 0.585 0.00 0.00 H+0 HETATM 107 H UNK 0 2.626 -7.396 -1.194 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.166 -9.418 -1.717 0.00 0.00 H+0 HETATM 109 H UNK 0 1.610 -10.425 -0.648 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 2 5 CONECT 5 50 6 4 55 CONECT 6 7 5 56 57 CONECT 7 8 6 CONECT 8 48 7 9 58 CONECT 9 8 10 CONECT 10 33 11 9 59 CONECT 11 12 10 60 61 CONECT 12 13 11 62 63 CONECT 13 15 12 14 32 CONECT 14 13 15 64 65 CONECT 15 13 29 14 16 CONECT 16 15 17 66 67 CONECT 17 18 22 16 68 CONECT 18 17 19 CONECT 19 18 20 21 CONECT 20 19 69 70 71 CONECT 21 19 CONECT 22 24 23 27 17 CONECT 23 22 72 73 74 CONECT 24 22 25 39 75 CONECT 25 24 26 36 76 CONECT 26 27 25 77 78 CONECT 27 22 26 28 29 CONECT 28 27 79 80 81 CONECT 29 30 15 27 82 CONECT 30 31 29 83 84 CONECT 31 32 30 85 86 CONECT 32 31 33 13 87 CONECT 33 10 32 34 35 CONECT 34 33 88 89 90 CONECT 35 33 91 92 93 CONECT 36 25 37 CONECT 37 47 41 36 38 CONECT 38 39 37 94 95 CONECT 39 24 38 40 96 CONECT 40 39 97 98 99 CONECT 41 37 42 CONECT 42 44 41 43 100 CONECT 43 42 101 CONECT 44 46 42 47 45 CONECT 45 44 102 103 104 CONECT 46 47 44 CONECT 47 46 44 37 105 CONECT 48 50 8 49 106 CONECT 49 48 107 CONECT 50 5 48 51 108 CONECT 51 50 109 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 5 CONECT 56 6 CONECT 57 6 CONECT 58 8 CONECT 59 10 CONECT 60 11 CONECT 61 11 CONECT 62 12 CONECT 63 12 CONECT 64 14 CONECT 65 14 CONECT 66 16 CONECT 67 16 CONECT 68 17 CONECT 69 20 CONECT 70 20 CONECT 71 20 CONECT 72 23 CONECT 73 23 CONECT 74 23 CONECT 75 24 CONECT 76 25 CONECT 77 26 CONECT 78 26 CONECT 79 28 CONECT 80 28 CONECT 81 28 CONECT 82 29 CONECT 83 30 CONECT 84 30 CONECT 85 31 CONECT 86 31 CONECT 87 32 CONECT 88 34 CONECT 89 34 CONECT 90 34 CONECT 91 35 CONECT 92 35 CONECT 93 35 CONECT 94 38 CONECT 95 38 CONECT 96 39 CONECT 97 40 CONECT 98 40 CONECT 99 40 CONECT 100 42 CONECT 101 43 CONECT 102 45 CONECT 103 45 CONECT 104 45 CONECT 105 47 CONECT 106 48 CONECT 107 49 CONECT 108 50 CONECT 109 51 MASTER 0 0 0 0 0 0 0 0 109 0 234 0 END SMILES for NP0026049 (Cimiracemoside O)[H]O[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])[C@]7(C([H])([H])[C@@]57C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])O[C@@]12C([H])([H])[H] INCHI for NP0026049 (Cimiracemoside O)InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,34+,35-,36-,37-,38+,39-/m1/s1 3D Structure for NP0026049 (Cimiracemoside O) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H58O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 718.8810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 718.39283 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,1'R,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,1'R,2R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-18'-{[(2S,3R,4R,5R)-5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-4-hydroxy-4',5,6',12',17',17'-hexamethyl-3,6,9'-trioxaspiro[bicyclo[3.1.0]hexane-2,8'-hexacyclo[11.9.0.0^{1,21}.0^{4,12}.0^{5,10}.0^{16,21}]docosane]-3'-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@]6([H])[C@]7(C([H])([H])[C@@]57C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]4(C([H])([H])[H])[C@@]3([H])[C@]([H])(C([H])([H])[H])C2([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])OC([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@@]2([H])O[C@@]12C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H58O12/c1-18-13-39(31-36(8,50-31)32(44)51-39)49-21-14-34(6)24-10-9-23-33(4,5)25(48-30-29(43)28(42)22(16-45-30)46-19(2)40)11-12-37(23)17-38(24,37)15-26(47-20(3)41)35(34,7)27(18)21/h18,21-32,42-44H,9-17H2,1-8H3/t18-,21+,22-,23+,24+,25+,26-,27+,28+,29-,30+,31+,32-,34+,35-,36-,37-,38+,39-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | PGTPUTFNHDMKJT-HWLKCIBMSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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