Showing NP-Card for Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+ (NP0025666)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:44:01 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025666 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+ is found in Urginea maritima. It was first documented in 2001 (IIzuka, M., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)Mrv1652306192119443D 106112 0 0 0 0 999 V2000 -1.0565 -3.9057 -6.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -2.8231 -5.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -1.6407 -5.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -3.3504 -4.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -2.3900 -4.0005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 -1.9381 -2.9317 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4426 -0.9113 -2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 0.0004 -1.5804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2684 1.1933 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 1.8249 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 2.9832 0.4589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1354 4.2034 0.8334 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8810 3.8821 1.9475 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8010 2.7091 1.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8377 2.4260 2.6191 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6549 3.6694 2.9574 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7972 4.8848 3.4193 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2748 4.5938 4.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 6.1750 3.3250 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7474 7.1273 4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 7.9900 4.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 8.8268 5.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 8.8977 6.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 9.6637 7.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 8.0783 6.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 7.2182 5.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 6.8617 1.9923 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3792 5.9012 1.2674 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6562 5.1517 2.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7071 6.0772 2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 1.4232 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3188 0.7144 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 0.4232 0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3140 -0.6381 -0.4450 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5474 -3.0593 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -3.6845 -1.4435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0650 -4.8176 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -4.2109 -2.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7274 -4.6705 -1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -5.9230 -2.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9400 -5.7549 -3.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -6.9715 -3.7601 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1884 -6.6626 -5.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2458 -5.7158 -4.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5485 -7.5492 -2.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9975 -8.8404 -3.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 -7.6919 -1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9053 -8.0990 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -6.3791 -0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6080 -6.5786 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -3.0653 -3.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9750 -3.5338 -4.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -4.6064 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -4.4233 -7.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -3.4625 -7.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 -1.5365 -4.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -1.5652 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 0.3489 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 1.5389 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.6884 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 3.2572 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 4.5679 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 5.0029 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.5507 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 3.0513 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 2.0502 3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 1.6464 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 3.9311 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 3.4157 3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 3.7072 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 5.4141 5.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 4.4149 5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 5.8318 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 7.9572 4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 9.4833 6.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 6.6483 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 7.0663 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 7.8233 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 5.2300 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 6.4682 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 5.5972 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 1.3989 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 0.2598 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.0902 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 0.9669 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -0.0819 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -1.2694 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -1.3108 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -2.9679 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -5.3150 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -4.4307 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -5.5646 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -5.0309 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -6.6489 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -7.6983 -3.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -6.2205 -5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 -7.5682 -5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 -5.4863 -5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -6.9045 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 -9.1713 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 -8.4998 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -7.9894 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -5.6186 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -5.7277 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -2.3307 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -4.1534 -3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 40 39 1 0 0 0 0 47 48 1 0 0 0 0 45 47 1 0 0 0 0 47 49 1 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 51 52 1 0 0 0 0 38 51 1 0 0 0 0 51 5 1 0 0 0 0 5 6 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 34 8 1 0 0 0 0 8 7 1 0 0 0 0 17 29 1 0 0 0 0 34 33 1 0 0 0 0 31 32 1 1 0 0 0 8 9 1 0 0 0 0 13 64 1 1 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 27 19 1 0 0 0 0 19 17 1 0 0 0 0 31 14 1 0 0 0 0 14 65 1 6 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 2 0 0 0 0 11 12 1 0 0 0 0 22 23 1 0 0 0 0 12 13 1 0 0 0 0 23 25 1 0 0 0 0 14 13 1 0 0 0 0 25 26 1 0 0 0 0 26 20 2 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 23 24 2 0 0 0 0 31 33 1 0 0 0 0 29 30 1 1 0 0 0 31 10 1 0 0 0 0 14 15 1 0 0 0 0 13 29 1 0 0 0 0 17 18 1 1 0 0 0 6 35 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 49 40 1 0 0 0 0 4 2 1 0 0 0 0 40 41 1 0 0 0 0 2 1 1 0 0 0 0 41 42 1 0 0 0 0 2 3 2 0 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 42 43 1 0 0 0 0 49 50 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 50104 1 0 0 0 0 46100 1 0 0 0 0 45 99 1 1 0 0 0 40 94 1 6 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 42 95 1 6 0 0 0 49103 1 1 0 0 0 47101 1 6 0 0 0 48102 1 0 0 0 0 38 93 1 6 0 0 0 6 57 1 6 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 36 89 1 1 0 0 0 5 56 1 6 0 0 0 51105 1 1 0 0 0 52106 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 8 58 1 6 0 0 0 9 59 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 19 73 1 6 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 26 76 1 0 0 0 0 30 81 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 44 98 1 0 0 0 0 M END 3D MOL for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)RDKit 3D 106112 0 0 0 0 0 0 0 0999 V2000 -1.0565 -3.9057 -6.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -2.8231 -5.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -1.6407 -5.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -3.3504 -4.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -2.3900 -4.0005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 -1.9381 -2.9317 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4426 -0.9113 -2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 0.0004 -1.5804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2684 1.1933 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 1.8249 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 2.9832 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 4.2034 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 3.8821 1.9475 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8010 2.7091 1.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8377 2.4260 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 3.6694 2.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 4.8848 3.4193 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2748 4.5938 4.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 6.1750 3.3250 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7474 7.1273 4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 7.9900 4.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 8.8268 5.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 8.8977 6.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 9.6637 7.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 8.0783 6.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 7.2182 5.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 6.8617 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 5.9012 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 5.1517 2.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7071 6.0772 2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 1.4232 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3188 0.7144 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 0.4232 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.6381 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 -3.0593 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -3.6845 -1.4435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0650 -4.8176 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -4.2109 -2.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7274 -4.6705 -1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -5.9230 -2.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9400 -5.7549 -3.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -6.9715 -3.7601 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1884 -6.6626 -5.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -5.7158 -4.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5485 -7.5492 -2.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9975 -8.8404 -3.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 -7.6919 -1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9053 -8.0990 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -6.3791 -0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6080 -6.5786 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -3.0653 -3.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9750 -3.5338 -4.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -4.6064 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -4.4233 -7.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -3.4625 -7.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 -1.5365 -4.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -1.5652 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 0.3489 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 1.5389 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.6884 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 3.2572 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 4.5679 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 5.0029 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.5507 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 3.0513 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 2.0502 3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 1.6464 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 3.9311 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 3.4157 3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 3.7072 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 5.4141 5.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 4.4149 5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 5.8318 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 7.9572 4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 9.4833 6.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 6.6483 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 7.0663 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 7.8233 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 5.2300 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 6.4682 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 5.5972 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 1.3989 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 0.2598 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.0902 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 0.9669 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -0.0819 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -1.2694 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -1.3108 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -2.9679 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -5.3150 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -4.4307 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -5.5646 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -5.0309 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -6.6489 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -7.6983 -3.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -6.2205 -5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 -7.5682 -5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 -5.4863 -5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -6.9045 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 -9.1713 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 -8.4998 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -7.9894 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -5.6186 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -5.7277 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -2.3307 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -4.1534 -3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 40 39 1 0 47 48 1 0 45 47 1 0 47 49 1 0 6 7 1 0 5 4 1 0 51 52 1 0 38 51 1 0 51 5 1 0 5 6 1 0 17 16 1 0 16 15 1 0 34 8 1 0 8 7 1 0 17 29 1 0 34 33 1 0 31 32 1 1 8 9 1 0 13 64 1 1 29 28 1 0 28 27 1 0 27 19 1 0 19 17 1 0 31 14 1 0 14 65 1 6 20 21 1 0 10 11 1 0 21 22 2 0 11 12 1 0 22 23 1 0 12 13 1 0 23 25 1 0 14 13 1 0 25 26 1 0 26 20 2 0 19 20 1 0 9 10 2 0 23 24 2 0 31 33 1 0 29 30 1 1 31 10 1 0 14 15 1 0 13 29 1 0 17 18 1 1 6 35 1 0 35 36 1 0 36 38 1 0 49 40 1 0 4 2 1 0 40 41 1 0 2 1 1 0 41 42 1 0 2 3 2 0 42 45 1 0 43 44 1 0 45 46 1 0 42 43 1 0 49 50 1 0 36 37 1 0 38 39 1 0 50104 1 0 46100 1 0 45 99 1 1 40 94 1 6 43 96 1 0 43 97 1 0 42 95 1 6 49103 1 1 47101 1 6 48102 1 0 38 93 1 6 6 57 1 6 37 90 1 0 37 91 1 0 37 92 1 0 36 89 1 1 5 56 1 6 51105 1 1 52106 1 0 34 87 1 0 34 88 1 0 8 58 1 6 9 59 1 0 33 85 1 0 33 86 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 16 68 1 0 16 69 1 0 15 66 1 0 15 67 1 0 32 82 1 0 32 83 1 0 32 84 1 0 28 79 1 0 28 80 1 0 27 77 1 0 27 78 1 0 19 73 1 6 21 74 1 0 22 75 1 0 26 76 1 0 30 81 1 0 18 70 1 0 18 71 1 0 18 72 1 0 1 53 1 0 1 54 1 0 1 55 1 0 44 98 1 0 M END 3D SDF for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)Mrv1652306192119443D 106112 0 0 0 0 999 V2000 -1.0565 -3.9057 -6.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -2.8231 -5.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -1.6407 -5.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -3.3504 -4.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -2.3900 -4.0005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 -1.9381 -2.9317 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4426 -0.9113 -2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 0.0004 -1.5804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2684 1.1933 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 1.8249 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 2.9832 0.4589 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1354 4.2034 0.8334 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8810 3.8821 1.9475 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8010 2.7091 1.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8377 2.4260 2.6191 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6549 3.6694 2.9574 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7972 4.8848 3.4193 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2748 4.5938 4.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 6.1750 3.3250 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7474 7.1273 4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 7.9900 4.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 8.8268 5.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 8.8977 6.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 9.6637 7.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 8.0783 6.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 7.2182 5.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 6.8617 1.9923 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3792 5.9012 1.2674 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6562 5.1517 2.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7071 6.0772 2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 1.4232 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3188 0.7144 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 0.4232 0.4074 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3140 -0.6381 -0.4450 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5474 -3.0593 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -3.6845 -1.4435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0650 -4.8176 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -4.2109 -2.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7274 -4.6705 -1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -5.9230 -2.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9400 -5.7549 -3.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -6.9715 -3.7601 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1884 -6.6626 -5.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2458 -5.7158 -4.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5485 -7.5492 -2.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9975 -8.8404 -3.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 -7.6919 -1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9053 -8.0990 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -6.3791 -0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6080 -6.5786 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -3.0653 -3.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9750 -3.5338 -4.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -4.6064 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -4.4233 -7.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -3.4625 -7.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 -1.5365 -4.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -1.5652 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 0.3489 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 1.5389 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.6884 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 3.2572 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 4.5679 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 5.0029 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.5507 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 3.0513 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 2.0502 3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 1.6464 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 3.9311 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 3.4157 3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 3.7072 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 5.4141 5.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 4.4149 5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 5.8318 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 7.9572 4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 9.4833 6.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 6.6483 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 7.0663 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 7.8233 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 5.2300 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 6.4682 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 5.5972 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 1.3989 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 0.2598 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.0902 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 0.9669 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -0.0819 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -1.2694 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -1.3108 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -2.9679 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -5.3150 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -4.4307 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -5.5646 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -5.0309 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -6.6489 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -7.6983 -3.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -6.2205 -5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 -7.5682 -5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 -5.4863 -5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -6.9045 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 -9.1713 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 -8.4998 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -7.9894 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -5.6186 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -5.7277 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -2.3307 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -4.1534 -3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 40 39 1 0 0 0 0 47 48 1 0 0 0 0 45 47 1 0 0 0 0 47 49 1 0 0 0 0 6 7 1 0 0 0 0 5 4 1 0 0 0 0 51 52 1 0 0 0 0 38 51 1 0 0 0 0 51 5 1 0 0 0 0 5 6 1 0 0 0 0 17 16 1 0 0 0 0 16 15 1 0 0 0 0 34 8 1 0 0 0 0 8 7 1 0 0 0 0 17 29 1 0 0 0 0 34 33 1 0 0 0 0 31 32 1 1 0 0 0 8 9 1 0 0 0 0 13 64 1 1 0 0 0 29 28 1 0 0 0 0 28 27 1 0 0 0 0 27 19 1 0 0 0 0 19 17 1 0 0 0 0 31 14 1 0 0 0 0 14 65 1 6 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 21 22 2 0 0 0 0 11 12 1 0 0 0 0 22 23 1 0 0 0 0 12 13 1 0 0 0 0 23 25 1 0 0 0 0 14 13 1 0 0 0 0 25 26 1 0 0 0 0 26 20 2 0 0 0 0 19 20 1 0 0 0 0 9 10 2 0 0 0 0 23 24 2 0 0 0 0 31 33 1 0 0 0 0 29 30 1 1 0 0 0 31 10 1 0 0 0 0 14 15 1 0 0 0 0 13 29 1 0 0 0 0 17 18 1 1 0 0 0 6 35 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 49 40 1 0 0 0 0 4 2 1 0 0 0 0 40 41 1 0 0 0 0 2 1 1 0 0 0 0 41 42 1 0 0 0 0 2 3 2 0 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 42 43 1 0 0 0 0 49 50 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 50104 1 0 0 0 0 46100 1 0 0 0 0 45 99 1 1 0 0 0 40 94 1 6 0 0 0 43 96 1 0 0 0 0 43 97 1 0 0 0 0 42 95 1 6 0 0 0 49103 1 1 0 0 0 47101 1 6 0 0 0 48102 1 0 0 0 0 38 93 1 6 0 0 0 6 57 1 6 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 37 92 1 0 0 0 0 36 89 1 1 0 0 0 5 56 1 6 0 0 0 51105 1 1 0 0 0 52106 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 8 58 1 6 0 0 0 9 59 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 62 1 0 0 0 0 12 63 1 0 0 0 0 16 68 1 0 0 0 0 16 69 1 0 0 0 0 15 66 1 0 0 0 0 15 67 1 0 0 0 0 32 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 28 79 1 0 0 0 0 28 80 1 0 0 0 0 27 77 1 0 0 0 0 27 78 1 0 0 0 0 19 73 1 6 0 0 0 21 74 1 0 0 0 0 22 75 1 0 0 0 0 26 76 1 0 0 0 0 30 81 1 0 0 0 0 18 70 1 0 0 0 0 18 71 1 0 0 0 0 18 72 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 44 98 1 0 0 0 0 M END > <DATABASE_ID> NP0025666 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])C([H])=C4C([H])([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])OC(=O)C([H])=C7[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C38H54O14/c1-18-32(52-34-30(44)29(43)28(42)26(16-39)51-34)31(45)33(49-19(2)40)35(48-18)50-22-9-12-36(3)21(15-22)6-7-25-24(36)10-13-37(4)23(11-14-38(25,37)46)20-5-8-27(41)47-17-20/h5,8,15,17-18,22-26,28-35,39,42-46H,6-7,9-14,16H2,1-4H3/t18-,22-,23+,24-,25+,26-,28-,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-/m0/s1 > <INCHI_KEY> WRUVETXNWKWCPI-SKGFNUMESA-N > <FORMULA> C38H54O14 > <MOLECULAR_WEIGHT> 734.836 > <EXACT_MASS> 734.351356419 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 106 > <JCHEM_AVERAGE_POLARIZABILITY> 78.96147896582139 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 6 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R,3R,4R,5R,6S)-4-hydroxy-2-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxy}-6-methyl-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate > <ALOGPS_LOGP> 1.21 > <JCHEM_LOGP> 0.9734535679999969 > <ALOGPS_LOGS> -3.58 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 7 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.825941996634743 > <JCHEM_PKA_STRONGEST_ACIDIC> 12.136688807701592 > <JCHEM_PKA_STRONGEST_BASIC> 0.29579711144739484 > <JCHEM_POLAR_SURFACE_AREA> 210.89999999999998 > <JCHEM_REFRACTIVITY> 181.61909999999997 > <JCHEM_ROTATABLE_BOND_COUNT> 8 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.93e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R,3R,4R,5R,6S)-4-hydroxy-2-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxy}-6-methyl-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)RDKit 3D 106112 0 0 0 0 0 0 0 0999 V2000 -1.0565 -3.9057 -6.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -2.8231 -5.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 -1.6407 -5.9539 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2677 -3.3504 -4.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -2.3900 -4.0005 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1350 -1.9381 -2.9317 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4426 -0.9113 -2.1266 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5123 0.0004 -1.5804 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2684 1.1933 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 1.8249 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9663 2.9832 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 4.2034 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 3.8821 1.9475 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8010 2.7091 1.5173 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8377 2.4260 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 3.6694 2.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7972 4.8848 3.4193 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2748 4.5938 4.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 6.1750 3.3250 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7474 7.1273 4.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 7.9900 4.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6869 8.8268 5.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8828 8.8977 6.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 9.6637 7.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 8.0783 6.4031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8274 7.2182 5.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3208 6.8617 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3792 5.9012 1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 5.1517 2.3953 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7071 6.0772 2.9472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 1.4232 1.0677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3188 0.7144 2.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 0.4232 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.6381 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5474 -3.0593 -2.1388 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 -3.6845 -1.4435 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0650 -4.8176 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -4.2109 -2.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7274 -4.6705 -1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -5.9230 -2.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9400 -5.7549 -3.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -6.9715 -3.7601 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1884 -6.6626 -5.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -5.7158 -4.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5485 -7.5492 -2.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9975 -8.8404 -3.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9057 -7.6919 -1.3789 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9053 -8.0990 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2633 -6.3791 -0.9449 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6080 -6.5786 0.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 -3.0653 -3.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9750 -3.5338 -4.3481 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 -4.6064 -6.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -4.4233 -7.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -3.4625 -7.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2505 -1.5365 -4.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 -1.5652 -3.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 0.3489 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 1.5389 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 2.6884 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 3.2572 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 4.5679 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 5.0029 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 3.5507 2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3594 3.0513 0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 2.0502 3.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 1.6464 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 3.9311 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3857 3.4157 3.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 3.7072 4.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 5.4141 5.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 4.4149 5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 5.8318 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 7.9572 4.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8668 9.4833 6.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7409 6.6483 5.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 7.0663 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 7.8233 2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 5.2300 0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 6.4682 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1437 5.5972 3.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 1.3989 2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 0.2598 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 -0.0902 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7121 0.9669 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6053 -0.0819 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6681 -1.2694 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 -1.3108 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 -2.9679 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -5.3150 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -4.4307 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -5.5646 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2194 -5.0309 -3.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -6.6489 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7308 -7.6983 -3.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 -6.2205 -5.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 -7.5682 -5.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5513 -5.4863 -5.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 -6.9045 -2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5494 -9.1713 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 -8.4998 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4851 -7.9894 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 -5.6186 -0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -5.7277 0.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6476 -2.3307 -2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 -4.1534 -3.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 40 39 1 0 47 48 1 0 45 47 1 0 47 49 1 0 6 7 1 0 5 4 1 0 51 52 1 0 38 51 1 0 51 5 1 0 5 6 1 0 17 16 1 0 16 15 1 0 34 8 1 0 8 7 1 0 17 29 1 0 34 33 1 0 31 32 1 1 8 9 1 0 13 64 1 1 29 28 1 0 28 27 1 0 27 19 1 0 19 17 1 0 31 14 1 0 14 65 1 6 20 21 1 0 10 11 1 0 21 22 2 0 11 12 1 0 22 23 1 0 12 13 1 0 23 25 1 0 14 13 1 0 25 26 1 0 26 20 2 0 19 20 1 0 9 10 2 0 23 24 2 0 31 33 1 0 29 30 1 1 31 10 1 0 14 15 1 0 13 29 1 0 17 18 1 1 6 35 1 0 35 36 1 0 36 38 1 0 49 40 1 0 4 2 1 0 40 41 1 0 2 1 1 0 41 42 1 0 2 3 2 0 42 45 1 0 43 44 1 0 45 46 1 0 42 43 1 0 49 50 1 0 36 37 1 0 38 39 1 0 50104 1 0 46100 1 0 45 99 1 1 40 94 1 6 43 96 1 0 43 97 1 0 42 95 1 6 49103 1 1 47101 1 6 48102 1 0 38 93 1 6 6 57 1 6 37 90 1 0 37 91 1 0 37 92 1 0 36 89 1 1 5 56 1 6 51105 1 1 52106 1 0 34 87 1 0 34 88 1 0 8 58 1 6 9 59 1 0 33 85 1 0 33 86 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 16 68 1 0 16 69 1 0 15 66 1 0 15 67 1 0 32 82 1 0 32 83 1 0 32 84 1 0 28 79 1 0 28 80 1 0 27 77 1 0 27 78 1 0 19 73 1 6 21 74 1 0 22 75 1 0 26 76 1 0 30 81 1 0 18 70 1 0 18 71 1 0 18 72 1 0 1 53 1 0 1 54 1 0 1 55 1 0 44 98 1 0 M END PDB for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)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 -1.056 -3.906 -6.752 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.547 -2.823 -5.852 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.841 -1.641 -5.954 0.00 0.00 O+0 HETATM 4 O UNK 0 0.268 -3.350 -4.902 0.00 0.00 O+0 HETATM 5 C UNK 0 0.878 -2.390 -4.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.135 -1.938 -2.932 0.00 0.00 C+0 HETATM 7 O UNK 0 0.443 -0.911 -2.127 0.00 0.00 O+0 HETATM 8 C UNK 0 -0.512 0.000 -1.580 0.00 0.00 C+0 HETATM 9 C UNK 0 0.268 1.193 -1.109 0.00 0.00 C+0 HETATM 10 C UNK 0 0.084 1.825 0.066 0.00 0.00 C+0 HETATM 11 C UNK 0 0.966 2.983 0.459 0.00 0.00 C+0 HETATM 12 C UNK 0 0.135 4.203 0.833 0.00 0.00 C+0 HETATM 13 C UNK 0 -0.881 3.882 1.948 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.801 2.709 1.517 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.838 2.426 2.619 0.00 0.00 C+0 HETATM 16 C UNK 0 -3.655 3.669 2.957 0.00 0.00 C+0 HETATM 17 C UNK 0 -2.797 4.885 3.419 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.275 4.594 4.840 0.00 0.00 C+0 HETATM 19 C UNK 0 -3.704 6.175 3.325 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.747 7.127 4.510 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.634 7.990 4.827 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.687 8.827 5.869 0.00 0.00 C+0 HETATM 23 C UNK 0 -3.883 8.898 6.727 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.915 9.664 7.684 0.00 0.00 O+0 HETATM 25 O UNK 0 -4.929 8.078 6.403 0.00 0.00 O+0 HETATM 26 C UNK 0 -4.827 7.218 5.299 0.00 0.00 C+0 HETATM 27 C UNK 0 -3.321 6.862 1.992 0.00 0.00 C+0 HETATM 28 C UNK 0 -2.379 5.901 1.267 0.00 0.00 C+0 HETATM 29 C UNK 0 -1.656 5.152 2.395 0.00 0.00 C+0 HETATM 30 O UNK 0 -0.707 6.077 2.947 0.00 0.00 O+0 HETATM 31 C UNK 0 -1.004 1.423 1.068 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.319 0.714 2.260 0.00 0.00 C+0 HETATM 33 C UNK 0 -2.004 0.423 0.407 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.314 -0.638 -0.445 0.00 0.00 C+0 HETATM 35 O UNK 0 -0.547 -3.059 -2.139 0.00 0.00 O+0 HETATM 36 C UNK 0 0.534 -3.684 -1.444 0.00 0.00 C+0 HETATM 37 C UNK 0 -0.065 -4.818 -0.614 0.00 0.00 C+0 HETATM 38 C UNK 0 1.623 -4.211 -2.401 0.00 0.00 C+0 HETATM 39 O UNK 0 2.727 -4.670 -1.598 0.00 0.00 O+0 HETATM 40 C UNK 0 3.271 -5.923 -2.028 0.00 0.00 C+0 HETATM 41 O UNK 0 3.940 -5.755 -3.269 0.00 0.00 O+0 HETATM 42 C UNK 0 4.534 -6.971 -3.760 0.00 0.00 C+0 HETATM 43 C UNK 0 5.188 -6.663 -5.115 0.00 0.00 C+0 HETATM 44 O UNK 0 6.246 -5.716 -4.961 0.00 0.00 O+0 HETATM 45 C UNK 0 5.548 -7.549 -2.760 0.00 0.00 C+0 HETATM 46 O UNK 0 5.997 -8.840 -3.188 0.00 0.00 O+0 HETATM 47 C UNK 0 4.906 -7.692 -1.379 0.00 0.00 C+0 HETATM 48 O UNK 0 5.905 -8.099 -0.431 0.00 0.00 O+0 HETATM 49 C UNK 0 4.263 -6.379 -0.945 0.00 0.00 C+0 HETATM 50 O UNK 0 3.608 -6.579 0.318 0.00 0.00 O+0 HETATM 51 C UNK 0 2.081 -3.065 -3.326 0.00 0.00 C+0 HETATM 52 O UNK 0 2.975 -3.534 -4.348 0.00 0.00 O+0 HETATM 53 H UNK 0 -1.668 -4.606 -6.179 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.217 -4.423 -7.223 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.674 -3.462 -7.539 0.00 0.00 H+0 HETATM 56 H UNK 0 1.250 -1.537 -4.582 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.038 -1.565 -3.426 0.00 0.00 H+0 HETATM 58 H UNK 0 -1.183 0.349 -2.376 0.00 0.00 H+0 HETATM 59 H UNK 0 1.043 1.539 -1.791 0.00 0.00 H+0 HETATM 60 H UNK 0 1.598 2.688 1.305 0.00 0.00 H+0 HETATM 61 H UNK 0 1.650 3.257 -0.354 0.00 0.00 H+0 HETATM 62 H UNK 0 -0.385 4.568 -0.061 0.00 0.00 H+0 HETATM 63 H UNK 0 0.813 5.003 1.155 0.00 0.00 H+0 HETATM 64 H UNK 0 -0.294 3.551 2.815 0.00 0.00 H+0 HETATM 65 H UNK 0 -2.359 3.051 0.633 0.00 0.00 H+0 HETATM 66 H UNK 0 -2.351 2.050 3.525 0.00 0.00 H+0 HETATM 67 H UNK 0 -3.535 1.646 2.294 0.00 0.00 H+0 HETATM 68 H UNK 0 -4.248 3.931 2.071 0.00 0.00 H+0 HETATM 69 H UNK 0 -4.386 3.416 3.736 0.00 0.00 H+0 HETATM 70 H UNK 0 -1.634 3.707 4.862 0.00 0.00 H+0 HETATM 71 H UNK 0 -1.676 5.414 5.246 0.00 0.00 H+0 HETATM 72 H UNK 0 -3.104 4.415 5.534 0.00 0.00 H+0 HETATM 73 H UNK 0 -4.741 5.832 3.188 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.741 7.957 4.210 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.867 9.483 6.128 0.00 0.00 H+0 HETATM 76 H UNK 0 -5.741 6.648 5.192 0.00 0.00 H+0 HETATM 77 H UNK 0 -4.208 7.066 1.382 0.00 0.00 H+0 HETATM 78 H UNK 0 -2.819 7.823 2.142 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.960 5.230 0.628 0.00 0.00 H+0 HETATM 80 H UNK 0 -1.693 6.468 0.629 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.144 5.597 3.578 0.00 0.00 H+0 HETATM 82 H UNK 0 0.292 1.399 2.857 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.053 0.260 2.935 0.00 0.00 H+0 HETATM 84 H UNK 0 0.345 -0.090 1.923 0.00 0.00 H+0 HETATM 85 H UNK 0 -2.712 0.967 -0.233 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.605 -0.082 1.173 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.668 -1.269 0.177 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.072 -1.311 -0.863 0.00 0.00 H+0 HETATM 89 H UNK 0 0.974 -2.968 -0.738 0.00 0.00 H+0 HETATM 90 H UNK 0 0.691 -5.315 0.001 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.848 -4.431 0.048 0.00 0.00 H+0 HETATM 92 H UNK 0 -0.540 -5.565 -1.259 0.00 0.00 H+0 HETATM 93 H UNK 0 1.219 -5.031 -3.010 0.00 0.00 H+0 HETATM 94 H UNK 0 2.452 -6.649 -2.120 0.00 0.00 H+0 HETATM 95 H UNK 0 3.731 -7.698 -3.942 0.00 0.00 H+0 HETATM 96 H UNK 0 4.450 -6.221 -5.792 0.00 0.00 H+0 HETATM 97 H UNK 0 5.597 -7.568 -5.574 0.00 0.00 H+0 HETATM 98 H UNK 0 6.551 -5.486 -5.856 0.00 0.00 H+0 HETATM 99 H UNK 0 6.432 -6.904 -2.679 0.00 0.00 H+0 HETATM 100 H UNK 0 6.549 -9.171 -2.450 0.00 0.00 H+0 HETATM 101 H UNK 0 4.163 -8.500 -1.386 0.00 0.00 H+0 HETATM 102 H UNK 0 5.485 -7.989 0.447 0.00 0.00 H+0 HETATM 103 H UNK 0 5.037 -5.619 -0.779 0.00 0.00 H+0 HETATM 104 H UNK 0 3.169 -5.728 0.516 0.00 0.00 H+0 HETATM 105 H UNK 0 2.648 -2.331 -2.740 0.00 0.00 H+0 HETATM 106 H UNK 0 3.604 -4.153 -3.921 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 CONECT 5 4 51 6 56 CONECT 6 7 5 35 57 CONECT 7 6 8 CONECT 8 34 7 9 58 CONECT 9 8 10 59 CONECT 10 11 9 31 CONECT 11 10 12 60 61 CONECT 12 11 13 62 63 CONECT 13 64 12 14 29 CONECT 14 31 65 13 15 CONECT 15 16 14 66 67 CONECT 16 17 15 68 69 CONECT 17 16 29 19 18 CONECT 18 17 70 71 72 CONECT 19 27 17 20 73 CONECT 20 21 26 19 CONECT 21 20 22 74 CONECT 22 21 23 75 CONECT 23 22 25 24 CONECT 24 23 CONECT 25 23 26 CONECT 26 25 20 76 CONECT 27 28 19 77 78 CONECT 28 29 27 79 80 CONECT 29 17 28 30 13 CONECT 30 29 81 CONECT 31 32 14 33 10 CONECT 32 31 82 83 84 CONECT 33 34 31 85 86 CONECT 34 8 33 87 88 CONECT 35 6 36 CONECT 36 35 38 37 89 CONECT 37 36 90 91 92 CONECT 38 51 36 39 93 CONECT 39 40 38 CONECT 40 39 49 41 94 CONECT 41 40 42 CONECT 42 41 45 43 95 CONECT 43 44 42 96 97 CONECT 44 43 98 CONECT 45 47 42 46 99 CONECT 46 45 100 CONECT 47 48 45 49 101 CONECT 48 47 102 CONECT 49 47 40 50 103 CONECT 50 49 104 CONECT 51 52 38 5 105 CONECT 52 51 106 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 5 CONECT 57 6 CONECT 58 8 CONECT 59 9 CONECT 60 11 CONECT 61 11 CONECT 62 12 CONECT 63 12 CONECT 64 13 CONECT 65 14 CONECT 66 15 CONECT 67 15 CONECT 68 16 CONECT 69 16 CONECT 70 18 CONECT 71 18 CONECT 72 18 CONECT 73 19 CONECT 74 21 CONECT 75 22 CONECT 76 26 CONECT 77 27 CONECT 78 27 CONECT 79 28 CONECT 80 28 CONECT 81 30 CONECT 82 32 CONECT 83 32 CONECT 84 32 CONECT 85 33 CONECT 86 33 CONECT 87 34 CONECT 88 34 CONECT 89 36 CONECT 90 37 CONECT 91 37 CONECT 92 37 CONECT 93 38 CONECT 94 40 CONECT 95 42 CONECT 96 43 CONECT 97 43 CONECT 98 44 CONECT 99 45 CONECT 100 46 CONECT 101 47 CONECT 102 48 CONECT 103 49 CONECT 104 50 CONECT 105 51 CONECT 106 52 MASTER 0 0 0 0 0 0 0 0 106 0 224 0 END 3D PDB for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)SMILES for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])C([H])=C4C([H])([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])OC(=O)C([H])=C7[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)InChI=1S/C38H54O14/c1-18-32(52-34-30(44)29(43)28(42)26(16-39)51-34)31(45)33(49-19(2)40)35(48-18)50-22-9-12-36(3)21(15-22)6-7-25-24(36)10-13-37(4)23(11-14-38(25,37)46)20-5-8-27(41)47-17-20/h5,8,15,17-18,22-26,28-35,39,42-46H,6-7,9-14,16H2,1-4H3/t18-,22-,23+,24-,25+,26-,28-,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-/m0/s1 Structure for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+)3D Structure for NP0025666 (Scillarenin 3-O-beta-D-glucopyranosyl-(1-4)-2'-O-acetyl-alpha-L-rhamnopyr+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H54O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 734.8360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 734.35136 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2R,3R,4R,5R,6S)-4-hydroxy-2-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxy}-6-methyl-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2R,3R,4R,5R,6S)-4-hydroxy-2-{[(1S,2R,5S,10R,11S,14S,15R)-11-hydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-yl]oxy}-6-methyl-5-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-3-yl acetate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[C@@]([H])(O[C@]3([H])C([H])=C4C([H])([H])C([H])([H])[C@]5([H])[C@]([H])(C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])[C@@]([H])(C7=C([H])OC(=O)C([H])=C7[H])C([H])([H])C([H])([H])[C@]56O[H])[C@@]4(C([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2([H])O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H54O14/c1-18-32(52-34-30(44)29(43)28(42)26(16-39)51-34)31(45)33(49-19(2)40)35(48-18)50-22-9-12-36(3)21(15-22)6-7-25-24(36)10-13-37(4)23(11-14-38(25,37)46)20-5-8-27(41)47-17-20/h5,8,15,17-18,22-26,28-35,39,42-46H,6-7,9-14,16H2,1-4H3/t18-,22-,23+,24-,25+,26-,28-,29+,30-,31+,32-,33+,34+,35-,36-,37+,38-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WRUVETXNWKWCPI-SKGFNUMESA-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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