Showing NP-Card for (25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+ (NP0028988)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 20:43:40 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:56:05 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0028988 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+ is found in Solanum torvum. It was first documented in 2002 (Arthan, D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)Mrv1652306192122433D 113120 0 0 0 0 999 V2000 4.4712 2.9040 -7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 2.2348 -6.7846 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7619 3.2609 -5.8740 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3428 2.8328 -5.4899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1994 1.3102 -5.4865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4819 0.7383 -6.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 1.4589 -7.5824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0860 0.7561 -4.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -0.5410 -4.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6635 -0.7508 -2.6542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2146 -0.6300 -2.1523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0768 -1.3188 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8503 -0.7888 0.3015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5517 -1.4084 1.6691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5448 -0.9201 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -0.2695 3.7400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0436 -0.3715 4.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.2257 5.9861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8022 -0.0484 6.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.7288 5.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0136 2.3325 7.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 1.9511 4.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2996 3.3652 4.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 3.8546 4.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4205 4.4898 5.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 5.1360 5.4744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8321 4.1122 5.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 6.1447 4.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9344 7.2657 4.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 5.5361 2.9725 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3385 4.6166 2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 4.8319 3.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7154 4.1133 1.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 1.2119 3.4396 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4118 1.3378 2.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -2.9449 1.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5438 -3.6078 2.9578 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6589 -5.1110 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -5.7664 3.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -5.7938 1.7814 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0461 -5.0722 0.4425 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3294 -3.5442 0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8088 -3.3351 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -2.8689 -0.8731 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -3.3765 -2.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5740 -2.7223 -3.3601 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6318 -1.1730 -3.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0979 -0.7235 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -0.6058 -4.5736 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1816 0.8404 -5.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2770 0.9565 -6.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 3.6153 -8.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 3.4469 -7.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 2.1584 -8.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 1.5226 -6.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 4.2476 -6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 3.3916 -4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 3.2566 -4.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 3.2676 -6.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 -4.8062 4.6085 5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 3.4719 6.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 6.5284 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 7.6057 5.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 6.3197 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 4.1182 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 5.5650 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 4.7707 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 1.6823 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 2.2602 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -3.1729 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -3.2635 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -3.3648 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -6.8217 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -5.8465 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -5.5590 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -5.2291 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 -3.6988 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -2.2838 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -3.8789 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -3.1525 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -4.4586 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -3.2014 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -3.1017 -4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -3.0655 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 0.3648 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.0616 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.1263 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 -1.2804 -5.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 1.4361 -4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 0.3343 -6.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 1.9915 -6.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.6452 -5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 0 0 0 34 35 1 0 0 0 0 22 23 1 0 0 0 0 40 38 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 40 41 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 42 41 1 0 0 0 0 42 36 1 0 0 0 0 30 31 1 0 0 0 0 42 44 1 0 0 0 0 36 14 1 0 0 0 0 14 13 1 0 0 0 0 12 13 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 42 43 1 1 0 0 0 44 12 1 0 0 0 0 2 7 1 0 0 0 0 7 6 1 0 0 0 0 5 6 1 6 0 0 0 44 45 1 0 0 0 0 12 11 1 0 0 0 0 47 46 1 0 0 0 0 46 45 1 0 0 0 0 2 1 1 0 0 0 0 47 11 1 0 0 0 0 5 4 1 0 0 0 0 28 30 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 49 47 1 0 0 0 0 30 32 1 0 0 0 0 47 48 1 1 0 0 0 49 9 1 0 0 0 0 32 24 1 0 0 0 0 20 22 1 0 0 0 0 22 34 1 0 0 0 0 34 16 1 0 0 0 0 9 8 1 0 0 0 0 5 50 1 0 0 0 0 50 49 1 0 0 0 0 16 17 1 0 0 0 0 50 51 1 0 0 0 0 17 18 1 0 0 0 0 38 39 2 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 36 91 1 6 0 0 0 5 8 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 24 23 1 0 0 0 0 26 27 1 0 0 0 0 20 21 1 0 0 0 0 18 19 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 2 55 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 33 88 1 0 0 0 0 29 84 1 0 0 0 0 28 83 1 6 0 0 0 24 78 1 6 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 26 79 1 1 0 0 0 32 87 1 1 0 0 0 30 85 1 6 0 0 0 31 86 1 0 0 0 0 21 76 1 0 0 0 0 35 90 1 0 0 0 0 20 75 1 6 0 0 0 16 70 1 1 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 18 71 1 1 0 0 0 34 89 1 6 0 0 0 22 77 1 1 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 14 69 1 1 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 6 0 0 0 12 66 1 1 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 11 65 1 1 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49109 1 6 0 0 0 9 62 1 6 0 0 0 50110 1 1 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 M END 3D MOL for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)RDKit 3D 113120 0 0 0 0 0 0 0 0999 V2000 4.4712 2.9040 -7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 2.2348 -6.7846 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7619 3.2609 -5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 2.8328 -5.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 1.3102 -5.4865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4819 0.7383 -6.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 1.4589 -7.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 0.7561 -4.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -0.5410 -4.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6635 -0.7508 -2.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -0.6300 -2.1523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0768 -1.3188 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8503 -0.7888 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -1.4084 1.6691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5448 -0.9201 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -0.2695 3.7400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0436 -0.3715 4.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.2257 5.9861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8022 -0.0484 6.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.7288 5.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0136 2.3325 7.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 1.9511 4.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2996 3.3652 4.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 3.8546 4.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4205 4.4898 5.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 5.1360 5.4744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8321 4.1122 5.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 6.1447 4.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 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0 1 0 0 0 0 0 0 0 0 0 -0.1816 0.8404 -5.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2770 0.9565 -6.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 3.6153 -8.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 3.4469 -7.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 2.1584 -8.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 1.5226 -6.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 4.2476 -6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 3.3916 -4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 3.2566 -4.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 3.2676 -6.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.7295 -8.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 2.1335 -8.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -1.2884 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 -1.7461 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -0.0188 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.4423 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -1.0239 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -0.9833 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.3029 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -1.1242 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 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1.6824 -3.1729 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -3.2635 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -3.3648 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -6.8217 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -5.8465 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -5.5590 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -5.2291 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 -3.6988 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -2.2838 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -3.8789 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -3.1525 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -4.4586 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -3.2014 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -3.1017 -4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -3.0655 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 0.3648 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.0616 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.1263 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 -1.2804 -5.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 1.4361 -4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 0.3343 -6.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 1.9915 -6.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.6452 -5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 34 35 1 0 22 23 1 0 40 38 1 0 24 25 1 0 25 26 1 0 26 28 1 0 40 41 1 0 38 37 1 0 37 36 1 0 42 41 1 0 42 36 1 0 30 31 1 0 42 44 1 0 36 14 1 0 14 13 1 0 12 13 1 0 4 3 1 0 3 2 1 0 42 43 1 1 44 12 1 0 2 7 1 0 7 6 1 0 5 6 1 6 44 45 1 0 12 11 1 0 47 46 1 0 46 45 1 0 2 1 1 0 47 11 1 0 5 4 1 0 28 30 1 0 11 10 1 0 10 9 1 0 49 47 1 0 30 32 1 0 47 48 1 1 49 9 1 0 32 24 1 0 20 22 1 0 22 34 1 0 34 16 1 0 9 8 1 0 5 50 1 0 50 49 1 0 16 17 1 0 50 51 1 0 17 18 1 0 38 39 2 0 14 15 1 0 18 20 1 0 36 91 1 6 5 8 1 0 28 29 1 0 32 33 1 0 24 23 1 0 26 27 1 0 20 21 1 0 18 19 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 1 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 7 60 1 0 7 61 1 0 33 88 1 0 29 84 1 0 28 83 1 6 24 78 1 6 27 80 1 0 27 81 1 0 27 82 1 0 26 79 1 1 32 87 1 1 30 85 1 6 31 86 1 0 21 76 1 0 35 90 1 0 20 75 1 6 16 70 1 1 19 72 1 0 19 73 1 0 19 74 1 0 18 71 1 1 34 89 1 6 22 77 1 1 40 94 1 0 40 95 1 0 37 92 1 0 37 93 1 0 41 96 1 0 41 97 1 0 14 69 1 1 13 67 1 0 13 68 1 0 43 98 1 0 43 99 1 0 43100 1 0 44101 1 6 12 66 1 1 46104 1 0 46105 1 0 45102 1 0 45103 1 0 11 65 1 1 10 63 1 0 10 64 1 0 48106 1 0 48107 1 0 48108 1 0 49109 1 6 9 62 1 6 50110 1 1 51111 1 0 51112 1 0 51113 1 0 M END 3D SDF for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)Mrv1652306192122433D 113120 0 0 0 0 999 V2000 4.4712 2.9040 -7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 2.2348 -6.7846 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7619 3.2609 -5.8740 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3428 2.8328 -5.4899 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1994 1.3102 -5.4865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4819 0.7383 -6.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 1.4589 -7.5824 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0860 0.7561 -4.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -0.5410 -4.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6635 -0.7508 -2.6542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2146 -0.6300 -2.1523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0768 -1.3188 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8503 -0.7888 0.3015 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5517 -1.4084 1.6691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5448 -0.9201 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -0.2695 3.7400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0436 -0.3715 4.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.2257 5.9861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8022 -0.0484 6.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.7288 5.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0136 2.3325 7.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 1.9511 4.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2996 3.3652 4.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 3.8546 4.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4205 4.4898 5.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 5.1360 5.4744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8321 4.1122 5.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 6.1447 4.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9344 7.2657 4.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 5.5361 2.9725 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3385 4.6166 2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 4.8319 3.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7154 4.1133 1.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 1.2119 3.4396 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4118 1.3378 2.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -2.9449 1.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5438 -3.6078 2.9578 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6589 -5.1110 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -5.7664 3.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -5.7938 1.7814 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0461 -5.0722 0.4425 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3294 -3.5442 0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8088 -3.3351 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -2.8689 -0.8731 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -3.3765 -2.0221 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5740 -2.7223 -3.3601 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6318 -1.1730 -3.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0979 -0.7235 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -0.6058 -4.5736 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1816 0.8404 -5.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2770 0.9565 -6.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 3.6153 -8.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 3.4469 -7.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 2.1584 -8.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 1.5226 -6.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 4.2476 -6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 3.3916 -4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 3.2566 -4.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 3.2676 -6.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.7295 -8.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 2.1335 -8.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -1.2884 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 -1.7461 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -0.0188 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.4423 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -1.0239 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -0.9833 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.3029 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -1.1242 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 -0.8095 4.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.2611 6.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 0.3484 7.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -1.1264 7.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.3926 6.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 2.2302 5.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 3.2338 6.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 1.6087 5.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 3.0270 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 5.7046 6.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 3.4432 4.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 4.6085 5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 3.4719 6.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 6.5284 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 7.6057 5.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 6.3197 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 4.1182 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 5.5650 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 4.7707 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 1.6823 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 2.2602 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -3.1729 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -3.2635 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -3.3648 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -6.8217 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -5.8465 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -5.5590 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -5.2291 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 -3.6988 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -2.2838 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -3.8789 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -3.1525 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -4.4586 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -3.2014 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -3.1017 -4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -3.0655 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 0.3648 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.0616 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.1263 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 -1.2804 -5.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 1.4361 -4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 0.3343 -6.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 1.9915 -6.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.6452 -5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 0 0 0 34 35 1 0 0 0 0 22 23 1 0 0 0 0 40 38 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 40 41 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 42 41 1 0 0 0 0 42 36 1 0 0 0 0 30 31 1 0 0 0 0 42 44 1 0 0 0 0 36 14 1 0 0 0 0 14 13 1 0 0 0 0 12 13 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 42 43 1 1 0 0 0 44 12 1 0 0 0 0 2 7 1 0 0 0 0 7 6 1 0 0 0 0 5 6 1 6 0 0 0 44 45 1 0 0 0 0 12 11 1 0 0 0 0 47 46 1 0 0 0 0 46 45 1 0 0 0 0 2 1 1 0 0 0 0 47 11 1 0 0 0 0 5 4 1 0 0 0 0 28 30 1 0 0 0 0 11 10 1 0 0 0 0 10 9 1 0 0 0 0 49 47 1 0 0 0 0 30 32 1 0 0 0 0 47 48 1 1 0 0 0 49 9 1 0 0 0 0 32 24 1 0 0 0 0 20 22 1 0 0 0 0 22 34 1 0 0 0 0 34 16 1 0 0 0 0 9 8 1 0 0 0 0 5 50 1 0 0 0 0 50 49 1 0 0 0 0 16 17 1 0 0 0 0 50 51 1 0 0 0 0 17 18 1 0 0 0 0 38 39 2 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 36 91 1 6 0 0 0 5 8 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 24 23 1 0 0 0 0 26 27 1 0 0 0 0 20 21 1 0 0 0 0 18 19 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 2 55 1 1 0 0 0 3 56 1 0 0 0 0 3 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 7 60 1 0 0 0 0 7 61 1 0 0 0 0 33 88 1 0 0 0 0 29 84 1 0 0 0 0 28 83 1 6 0 0 0 24 78 1 6 0 0 0 27 80 1 0 0 0 0 27 81 1 0 0 0 0 27 82 1 0 0 0 0 26 79 1 1 0 0 0 32 87 1 1 0 0 0 30 85 1 6 0 0 0 31 86 1 0 0 0 0 21 76 1 0 0 0 0 35 90 1 0 0 0 0 20 75 1 6 0 0 0 16 70 1 1 0 0 0 19 72 1 0 0 0 0 19 73 1 0 0 0 0 19 74 1 0 0 0 0 18 71 1 1 0 0 0 34 89 1 6 0 0 0 22 77 1 1 0 0 0 40 94 1 0 0 0 0 40 95 1 0 0 0 0 37 92 1 0 0 0 0 37 93 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 14 69 1 1 0 0 0 13 67 1 0 0 0 0 13 68 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 44101 1 6 0 0 0 12 66 1 1 0 0 0 46104 1 0 0 0 0 46105 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 11 65 1 1 0 0 0 10 63 1 0 0 0 0 10 64 1 0 0 0 0 48106 1 0 0 0 0 48107 1 0 0 0 0 48108 1 0 0 0 0 49109 1 6 0 0 0 9 62 1 6 0 0 0 50110 1 1 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 M END > <DATABASE_ID> NP0028988 > <DATABASE_NAME> NP-MRD > <SMILES> [H]O[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@]34[H])O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C39H62O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(25-13-21(40)8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-33(45)34(30(42)20(4)48-36)50-35-32(44)31(43)29(41)19(3)47-35/h17-20,22-36,41-45H,7-16H2,1-6H3/t17-,18-,19+,20-,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36+,37+,38-,39+/m0/s1 > <INCHI_KEY> KGKPTIMFGJTAMD-HOARZRFTSA-N > <FORMULA> C39H62O12 > <MOLECULAR_WEIGHT> 722.913 > <EXACT_MASS> 722.424127436 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 113 > <JCHEM_AVERAGE_POLARIZABILITY> 80.01103838743617 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 5 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1'R,2R,2'R,4'S,5S,7'S,8'R,9'S,12'S,13'R,18'S,19'S)-19'-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-one > <ALOGPS_LOGP> 1.96 > <JCHEM_LOGP> 2.7837695820000006 > <ALOGPS_LOGS> -4.05 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.484029068085864 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.954637845397798 > <JCHEM_PKA_STRONGEST_BASIC> -3.6121826089744777 > <JCHEM_POLAR_SURFACE_AREA> 173.6 > <JCHEM_REFRACTIVITY> 181.7195000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 4 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.38e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> (1'R,2R,2'R,4'S,5S,7'S,8'R,9'S,12'S,13'R,18'S,19'S)-19'-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)RDKit 3D 113120 0 0 0 0 0 0 0 0999 V2000 4.4712 2.9040 -7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 2.2348 -6.7846 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7619 3.2609 -5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 2.8328 -5.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 1.3102 -5.4865 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4819 0.7383 -6.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 1.4589 -7.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 0.7561 -4.5053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5861 -0.5410 -4.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6635 -0.7508 -2.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -0.6300 -2.1523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0768 -1.3188 -0.7989 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8503 -0.7888 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5517 -1.4084 1.6691 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5448 -0.9201 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 -0.2695 3.7400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0436 -0.3715 4.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6769 0.2257 5.9861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8022 -0.0484 6.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.7288 5.8025 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0136 2.3325 7.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 1.9511 4.7402 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2996 3.3652 4.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 3.8546 4.3083 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4205 4.4898 5.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 5.1360 5.4744 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8321 4.1122 5.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 6.1447 4.3065 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9344 7.2657 4.5636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 5.5361 2.9725 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3385 4.6166 2.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 4.8319 3.1198 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7154 4.1133 1.8957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 1.2119 3.4396 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4118 1.3378 2.5346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 -2.9449 1.5775 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5438 -3.6078 2.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -5.1110 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -5.7664 3.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -5.7938 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 -5.0722 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3294 -3.5442 0.5224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8088 -3.3351 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -2.8689 -0.8731 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9225 -3.3765 -2.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -2.7223 -3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6318 -1.1730 -3.3274 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0979 -0.7235 -3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -0.6058 -4.5736 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1816 0.8404 -5.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2770 0.9565 -6.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9915 3.6153 -8.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2193 3.4469 -7.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9962 2.1584 -8.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9865 1.5226 -6.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7119 4.2476 -6.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 3.3916 -4.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 3.2566 -4.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 3.2676 -6.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.7295 -8.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 2.1335 -8.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1884 -1.2884 -4.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0709 -1.7461 -2.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -0.0188 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 0.4423 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 -1.0239 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9006 -0.9833 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 0.3029 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -1.1242 1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 -0.8095 4.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7699 -0.2611 6.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5713 0.3484 7.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9755 -1.1264 7.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.3926 6.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 2.2302 5.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 3.2338 6.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 1.6087 5.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 3.0270 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7598 5.7046 6.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 3.4432 4.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8062 4.6085 5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7247 3.4719 6.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 6.5284 4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1416 7.6057 5.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 6.3197 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9055 4.1182 1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 5.5650 3.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 4.7707 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 1.6823 2.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3843 2.2602 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -3.1729 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -3.2635 3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 -3.3648 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -6.8217 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -5.8465 2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -5.5590 -0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9658 -5.2291 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0164 -3.6988 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 -2.2838 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 -3.8789 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -3.1525 -1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -4.4586 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9793 -3.2014 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -3.1017 -4.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 -3.0655 -3.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 0.3648 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.0616 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5948 -1.1263 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 -1.2804 -5.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4659 1.4361 -4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 0.3343 -6.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 1.9915 -6.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.6452 -5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 16 15 1 0 34 35 1 0 22 23 1 0 40 38 1 0 24 25 1 0 25 26 1 0 26 28 1 0 40 41 1 0 38 37 1 0 37 36 1 0 42 41 1 0 42 36 1 0 30 31 1 0 42 44 1 0 36 14 1 0 14 13 1 0 12 13 1 0 4 3 1 0 3 2 1 0 42 43 1 1 44 12 1 0 2 7 1 0 7 6 1 0 5 6 1 6 44 45 1 0 12 11 1 0 47 46 1 0 46 45 1 0 2 1 1 0 47 11 1 0 5 4 1 0 28 30 1 0 11 10 1 0 10 9 1 0 49 47 1 0 30 32 1 0 47 48 1 1 49 9 1 0 32 24 1 0 20 22 1 0 22 34 1 0 34 16 1 0 9 8 1 0 5 50 1 0 50 49 1 0 16 17 1 0 50 51 1 0 17 18 1 0 38 39 2 0 14 15 1 0 18 20 1 0 36 91 1 6 5 8 1 0 28 29 1 0 32 33 1 0 24 23 1 0 26 27 1 0 20 21 1 0 18 19 1 0 1 52 1 0 1 53 1 0 1 54 1 0 2 55 1 1 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 7 60 1 0 7 61 1 0 33 88 1 0 29 84 1 0 28 83 1 6 24 78 1 6 27 80 1 0 27 81 1 0 27 82 1 0 26 79 1 1 32 87 1 1 30 85 1 6 31 86 1 0 21 76 1 0 35 90 1 0 20 75 1 6 16 70 1 1 19 72 1 0 19 73 1 0 19 74 1 0 18 71 1 1 34 89 1 6 22 77 1 1 40 94 1 0 40 95 1 0 37 92 1 0 37 93 1 0 41 96 1 0 41 97 1 0 14 69 1 1 13 67 1 0 13 68 1 0 43 98 1 0 43 99 1 0 43100 1 0 44101 1 6 12 66 1 1 46104 1 0 46105 1 0 45102 1 0 45103 1 0 11 65 1 1 10 63 1 0 10 64 1 0 48106 1 0 48107 1 0 48108 1 0 49109 1 6 9 62 1 6 50110 1 1 51111 1 0 51112 1 0 51113 1 0 M END PDB for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)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 4.471 2.904 -7.698 0.00 0.00 C+0 HETATM 2 C UNK 0 3.449 2.235 -6.785 0.00 0.00 C+0 HETATM 3 C UNK 0 2.762 3.261 -5.874 0.00 0.00 C+0 HETATM 4 C UNK 0 1.343 2.833 -5.490 0.00 0.00 C+0 HETATM 5 C UNK 0 1.199 1.310 -5.487 0.00 0.00 C+0 HETATM 6 O UNK 0 1.482 0.738 -6.766 0.00 0.00 O+0 HETATM 7 C UNK 0 2.404 1.459 -7.582 0.00 0.00 C+0 HETATM 8 O UNK 0 2.086 0.756 -4.505 0.00 0.00 O+0 HETATM 9 C UNK 0 1.586 -0.541 -4.165 0.00 0.00 C+0 HETATM 10 C UNK 0 1.664 -0.751 -2.654 0.00 0.00 C+0 HETATM 11 C UNK 0 0.215 -0.630 -2.152 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.077 -1.319 -0.799 0.00 0.00 C+0 HETATM 13 C UNK 0 0.850 -0.789 0.302 0.00 0.00 C+0 HETATM 14 C UNK 0 0.552 -1.408 1.669 0.00 0.00 C+0 HETATM 15 O UNK 0 1.545 -0.920 2.573 0.00 0.00 O+0 HETATM 16 C UNK 0 1.028 -0.270 3.740 0.00 0.00 C+0 HETATM 17 O UNK 0 2.044 -0.372 4.742 0.00 0.00 O+0 HETATM 18 C UNK 0 1.677 0.226 5.986 0.00 0.00 C+0 HETATM 19 C UNK 0 2.802 -0.048 6.978 0.00 0.00 C+0 HETATM 20 C UNK 0 1.442 1.729 5.803 0.00 0.00 C+0 HETATM 21 O UNK 0 1.014 2.333 7.028 0.00 0.00 O+0 HETATM 22 C UNK 0 0.364 1.951 4.740 0.00 0.00 C+0 HETATM 23 O UNK 0 0.300 3.365 4.483 0.00 0.00 O+0 HETATM 24 C UNK 0 -1.036 3.855 4.308 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.421 4.490 5.524 0.00 0.00 O+0 HETATM 26 C UNK 0 -2.700 5.136 5.474 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.832 4.112 5.515 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.796 6.145 4.306 0.00 0.00 C+0 HETATM 29 O UNK 0 -1.934 7.266 4.564 0.00 0.00 O+0 HETATM 30 C UNK 0 -2.356 5.536 2.973 0.00 0.00 C+0 HETATM 31 O UNK 0 -3.338 4.617 2.483 0.00 0.00 O+0 HETATM 32 C UNK 0 -1.004 4.832 3.120 0.00 0.00 C+0 HETATM 33 O UNK 0 -0.715 4.113 1.896 0.00 0.00 O+0 HETATM 34 C UNK 0 0.701 1.212 3.440 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.412 1.338 2.535 0.00 0.00 O+0 HETATM 36 C UNK 0 0.660 -2.945 1.577 0.00 0.00 C+0 HETATM 37 C UNK 0 0.544 -3.608 2.958 0.00 0.00 C+0 HETATM 38 C UNK 0 0.659 -5.111 2.852 0.00 0.00 C+0 HETATM 39 O UNK 0 1.290 -5.766 3.681 0.00 0.00 O+0 HETATM 40 C UNK 0 -0.156 -5.794 1.781 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.046 -5.072 0.443 0.00 0.00 C+0 HETATM 42 C UNK 0 -0.329 -3.544 0.522 0.00 0.00 C+0 HETATM 43 C UNK 0 -1.809 -3.335 0.934 0.00 0.00 C+0 HETATM 44 C UNK 0 -0.029 -2.869 -0.873 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.923 -3.377 -2.022 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.574 -2.722 -3.360 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.632 -1.173 -3.327 0.00 0.00 C+0 HETATM 48 C UNK 0 -2.098 -0.724 -3.229 0.00 0.00 C+0 HETATM 49 C UNK 0 0.104 -0.606 -4.574 0.00 0.00 C+0 HETATM 50 C UNK 0 -0.182 0.840 -5.005 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.277 0.957 -6.060 0.00 0.00 C+0 HETATM 52 H UNK 0 3.991 3.615 -8.379 0.00 0.00 H+0 HETATM 53 H UNK 0 5.219 3.447 -7.111 0.00 0.00 H+0 HETATM 54 H UNK 0 4.996 2.158 -8.304 0.00 0.00 H+0 HETATM 55 H UNK 0 3.986 1.523 -6.144 0.00 0.00 H+0 HETATM 56 H UNK 0 2.712 4.248 -6.351 0.00 0.00 H+0 HETATM 57 H UNK 0 3.368 3.392 -4.969 0.00 0.00 H+0 HETATM 58 H UNK 0 1.103 3.257 -4.508 0.00 0.00 H+0 HETATM 59 H UNK 0 0.644 3.268 -6.215 0.00 0.00 H+0 HETATM 60 H UNK 0 2.887 0.730 -8.241 0.00 0.00 H+0 HETATM 61 H UNK 0 1.827 2.134 -8.226 0.00 0.00 H+0 HETATM 62 H UNK 0 2.188 -1.288 -4.693 0.00 0.00 H+0 HETATM 63 H UNK 0 2.071 -1.746 -2.451 0.00 0.00 H+0 HETATM 64 H UNK 0 2.316 -0.019 -2.166 0.00 0.00 H+0 HETATM 65 H UNK 0 0.003 0.442 -2.028 0.00 0.00 H+0 HETATM 66 H UNK 0 -1.097 -1.024 -0.524 0.00 0.00 H+0 HETATM 67 H UNK 0 1.901 -0.983 0.047 0.00 0.00 H+0 HETATM 68 H UNK 0 0.768 0.303 0.367 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.455 -1.124 1.995 0.00 0.00 H+0 HETATM 70 H UNK 0 0.139 -0.810 4.093 0.00 0.00 H+0 HETATM 71 H UNK 0 0.770 -0.261 6.368 0.00 0.00 H+0 HETATM 72 H UNK 0 2.571 0.348 7.971 0.00 0.00 H+0 HETATM 73 H UNK 0 2.975 -1.126 7.067 0.00 0.00 H+0 HETATM 74 H UNK 0 3.744 0.393 6.633 0.00 0.00 H+0 HETATM 75 H UNK 0 2.369 2.230 5.497 0.00 0.00 H+0 HETATM 76 H UNK 0 0.714 3.234 6.790 0.00 0.00 H+0 HETATM 77 H UNK 0 -0.600 1.609 5.143 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.718 3.027 4.082 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.760 5.705 6.411 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.832 3.443 4.651 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.806 4.609 5.565 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.725 3.472 6.397 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.820 6.528 4.231 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.142 7.606 5.452 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.262 6.320 2.211 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.906 4.118 1.761 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.203 5.565 3.275 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.327 4.771 1.286 0.00 0.00 H+0 HETATM 89 H UNK 0 1.561 1.682 2.947 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.384 2.260 2.197 0.00 0.00 H+0 HETATM 91 H UNK 0 1.682 -3.173 1.233 0.00 0.00 H+0 HETATM 92 H UNK 0 1.355 -3.264 3.610 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.402 -3.365 3.451 0.00 0.00 H+0 HETATM 94 H UNK 0 0.206 -6.822 1.668 0.00 0.00 H+0 HETATM 95 H UNK 0 -1.195 -5.846 2.123 0.00 0.00 H+0 HETATM 96 H UNK 0 -0.734 -5.559 -0.258 0.00 0.00 H+0 HETATM 97 H UNK 0 0.966 -5.229 0.046 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.016 -3.699 1.944 0.00 0.00 H+0 HETATM 99 H UNK 0 -2.106 -2.284 0.915 0.00 0.00 H+0 HETATM 100 H UNK 0 -2.486 -3.879 0.267 0.00 0.00 H+0 HETATM 101 H UNK 0 1.001 -3.152 -1.133 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.806 -4.459 -2.143 0.00 0.00 H+0 HETATM 103 H UNK 0 -1.979 -3.201 -1.799 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.256 -3.102 -4.132 0.00 0.00 H+0 HETATM 105 H UNK 0 0.426 -3.066 -3.657 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.191 0.365 -3.163 0.00 0.00 H+0 HETATM 107 H UNK 0 -2.668 -1.062 -4.101 0.00 0.00 H+0 HETATM 108 H UNK 0 -2.595 -1.126 -2.341 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.018 -1.280 -5.431 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.466 1.436 -4.129 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.067 0.334 -6.937 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.382 1.992 -6.400 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.246 0.645 -5.663 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 3 7 1 55 CONECT 3 4 2 56 57 CONECT 4 3 5 58 59 CONECT 5 6 4 50 8 CONECT 6 7 5 CONECT 7 2 6 60 61 CONECT 8 9 5 CONECT 9 10 49 8 62 CONECT 10 11 9 63 64 CONECT 11 12 47 10 65 CONECT 12 13 44 11 66 CONECT 13 14 12 67 68 CONECT 14 36 13 15 69 CONECT 15 16 14 CONECT 16 15 34 17 70 CONECT 17 16 18 CONECT 18 17 20 19 71 CONECT 19 18 72 73 74 CONECT 20 22 18 21 75 CONECT 21 20 76 CONECT 22 23 20 34 77 CONECT 23 22 24 CONECT 24 25 32 23 78 CONECT 25 24 26 CONECT 26 25 28 27 79 CONECT 27 26 80 81 82 CONECT 28 26 30 29 83 CONECT 29 28 84 CONECT 30 31 28 32 85 CONECT 31 30 86 CONECT 32 30 24 33 87 CONECT 33 32 88 CONECT 34 35 22 16 89 CONECT 35 34 90 CONECT 36 37 42 14 91 CONECT 37 38 36 92 93 CONECT 38 40 37 39 CONECT 39 38 CONECT 40 38 41 94 95 CONECT 41 40 42 96 97 CONECT 42 41 36 44 43 CONECT 43 42 98 99 100 CONECT 44 42 12 45 101 CONECT 45 44 46 102 103 CONECT 46 47 45 104 105 CONECT 47 46 11 49 48 CONECT 48 47 106 107 108 CONECT 49 47 9 50 109 CONECT 50 5 49 51 110 CONECT 51 50 111 112 113 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 2 CONECT 56 3 CONECT 57 3 CONECT 58 4 CONECT 59 4 CONECT 60 7 CONECT 61 7 CONECT 62 9 CONECT 63 10 CONECT 64 10 CONECT 65 11 CONECT 66 12 CONECT 67 13 CONECT 68 13 CONECT 69 14 CONECT 70 16 CONECT 71 18 CONECT 72 19 CONECT 73 19 CONECT 74 19 CONECT 75 20 CONECT 76 21 CONECT 77 22 CONECT 78 24 CONECT 79 26 CONECT 80 27 CONECT 81 27 CONECT 82 27 CONECT 83 28 CONECT 84 29 CONECT 85 30 CONECT 86 31 CONECT 87 32 CONECT 88 33 CONECT 89 34 CONECT 90 35 CONECT 91 36 CONECT 92 37 CONECT 93 37 CONECT 94 40 CONECT 95 40 CONECT 96 41 CONECT 97 41 CONECT 98 43 CONECT 99 43 CONECT 100 43 CONECT 101 44 CONECT 102 45 CONECT 103 45 CONECT 104 46 CONECT 105 46 CONECT 106 48 CONECT 107 48 CONECT 108 48 CONECT 109 49 CONECT 110 50 CONECT 111 51 CONECT 112 51 CONECT 113 51 MASTER 0 0 0 0 0 0 0 0 113 0 240 0 END 3D PDB for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)SMILES for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)[H]O[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@]34[H])O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)InChI=1S/C39H62O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(25-13-21(40)8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-33(45)34(30(42)20(4)48-36)50-35-32(44)31(43)29(41)19(3)47-35/h17-20,22-36,41-45H,7-16H2,1-6H3/t17-,18-,19+,20-,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36+,37+,38-,39+/m0/s1 Structure for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+)3D Structure for NP0028988 ((25S)-6alpha-hydroxy-5alpha-spirostan-3-one 6-O-(alpha-L-rhamnopyranosyl-+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C39H62O12 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 722.9130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 722.42413 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1'R,2R,2'R,4'S,5S,7'S,8'R,9'S,12'S,13'R,18'S,19'S)-19'-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1'R,2R,2'R,4'S,5S,7'S,8'R,9'S,12'S,13'R,18'S,19'S)-19'-{[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-16'-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]O[C@]1([H])[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[C@@]3([H])C([H])([H])[C@@]4([H])[C@@]5([H])C([H])([H])[C@]6([H])O[C@@]7(OC([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C7([H])[H])[C@@]([H])(C([H])([H])[H])[C@]6([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C([H])([H])[C@]34[H])O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C39H62O12/c1-17-7-12-39(46-16-17)18(2)28-27(51-39)15-24-22-14-26(25-13-21(40)8-10-37(25,5)23(22)9-11-38(24,28)6)49-36-33(45)34(30(42)20(4)48-36)50-35-32(44)31(43)29(41)19(3)47-35/h17-20,22-36,41-45H,7-16H2,1-6H3/t17-,18-,19+,20-,22+,23-,24+,25+,26-,27-,28-,29+,30-,31-,32-,33-,34+,35+,36+,37+,38-,39+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | KGKPTIMFGJTAMD-HOARZRFTSA-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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