Showing NP-Card for luzonoside B (NP0027552)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 19:40:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:53:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0027552 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | luzonoside B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | luzonoside B is found in Viburnum luzonicum. It was first documented in 2004 (Fukuyama, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0027552 (luzonoside B)Mrv1652306192121403D 84 87 0 0 0 0 999 V2000 -5.8093 3.0977 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 2.0819 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0731 0.7106 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 2.0326 -1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7424 1.7602 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.5240 -2.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 0.5604 -1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 0.1135 -2.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0726 -1.3230 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -1.9008 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.3436 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -2.0153 1.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3918 -2.4122 1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -2.8934 2.6333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1659 -4.0528 2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -4.5692 4.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9102 -5.7411 4.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8984 -6.1625 5.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -5.0103 4.3849 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7627 -5.5025 5.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -3.8253 4.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7996 -4.2701 4.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -3.2263 2.7283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9409 -2.0592 2.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.0114 -0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1239 -0.1502 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 0.7784 -1.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7652 2.1160 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 2.3347 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 1.4959 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 3.7297 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 4.7618 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 4.7671 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 4.4908 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 4.5166 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 4.7979 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 4.7690 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 5.0846 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 5.0778 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.6742 -2.6268 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5917 -0.5800 -3.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 1.7752 -3.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6906 1.6210 -4.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.7072 -1.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6268 4.1011 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 3.1450 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8523 2.8342 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 2.3996 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 0.7683 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.3401 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.0317 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 2.9999 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 1.2861 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.4247 -3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -2.8911 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -2.8958 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.3124 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -2.0905 3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -3.7901 4.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -5.4496 4.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -6.5959 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -6.2012 6.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -5.8266 3.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -5.5579 5.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -3.0659 4.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -3.5322 3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -3.9326 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -1.6924 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.6467 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -1.1769 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 0.0996 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 0.4169 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 3.8978 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 5.7149 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 4.2615 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 4.3079 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 4.5109 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 5.3192 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 5.3075 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -0.4529 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 2.7766 -3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.6766 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 2.3220 -5.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 1.7561 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 44 25 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 14 23 1 0 0 0 0 23 21 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 40 1 0 0 0 0 40 44 1 0 0 0 0 21 19 1 0 0 0 0 27 28 1 0 0 0 0 19 16 1 0 0 0 0 40 41 1 6 0 0 0 16 15 1 0 0 0 0 40 42 1 0 0 0 0 15 14 1 0 0 0 0 44 84 1 1 0 0 0 25 69 1 1 0 0 0 19 20 1 0 0 0 0 8 7 1 0 0 0 0 21 22 1 0 0 0 0 28 29 1 0 0 0 0 23 24 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 34 35 2 0 0 0 0 7 5 1 0 0 0 0 17 18 1 0 0 0 0 5 6 2 0 0 0 0 38 39 1 0 0 0 0 5 4 1 0 0 0 0 39 33 2 0 0 0 0 4 2 1 0 0 0 0 33 34 1 0 0 0 0 2 1 1 0 0 0 0 36 37 1 0 0 0 0 2 3 1 0 0 0 0 25 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 44 8 1 0 0 0 0 42 43 1 0 0 0 0 8 9 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 37 77 1 0 0 0 0 14 58 1 1 0 0 0 19 63 1 6 0 0 0 20 64 1 0 0 0 0 21 65 1 1 0 0 0 22 66 1 0 0 0 0 23 67 1 6 0 0 0 24 68 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 16 59 1 1 0 0 0 18 62 1 0 0 0 0 8 54 1 6 0 0 0 10 55 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 6 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 31 73 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 2 48 1 6 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 43 83 1 0 0 0 0 32 74 1 0 0 0 0 M END 3D MOL for NP0027552 (luzonoside B)RDKit 3D 84 87 0 0 0 0 0 0 0 0999 V2000 -5.8093 3.0977 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 2.0819 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0731 0.7106 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 2.0326 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 1.7602 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.5240 -2.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 0.5604 -1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 0.1135 -2.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0726 -1.3230 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -1.9008 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.3436 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -2.0153 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -2.4122 1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -2.8934 2.6333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1659 -4.0528 2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -4.5692 4.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9102 -5.7411 4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -6.1625 5.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -5.0103 4.3849 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7627 -5.5025 5.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -3.8253 4.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7996 -4.2701 4.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -3.2263 2.7283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9409 -2.0592 2.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.0114 -0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1239 -0.1502 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.7784 -1.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7652 2.1160 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 2.3347 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 1.4959 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 3.7297 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 4.7618 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 4.7671 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 4.4908 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 4.5166 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 4.7979 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 4.7690 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 5.0846 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 5.0778 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.6742 -2.6268 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5917 -0.5800 -3.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 1.7752 -3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 1.6210 -4.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.7072 -1.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6268 4.1011 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 3.1450 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8523 2.8342 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 2.3996 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 0.7683 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.3401 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.0317 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 2.9999 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 1.2861 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.4247 -3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -2.8911 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -2.8958 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.3124 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -2.0905 3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -3.7901 4.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -5.4496 4.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -6.5959 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -6.2012 6.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -5.8266 3.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -5.5579 5.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -3.0659 4.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -3.5322 3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -3.9326 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -1.6924 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.6467 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -1.1769 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 0.0996 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 0.4169 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 3.8978 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 5.7149 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 4.2615 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 4.3079 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 4.5109 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 5.3192 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 5.3075 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -0.4529 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 2.7766 -3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.6766 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 2.3220 -5.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 1.7561 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 10 11 2 0 44 25 1 0 35 36 1 0 36 38 2 0 14 23 1 0 23 21 1 0 25 26 1 0 26 27 1 0 27 40 1 0 40 44 1 0 21 19 1 0 27 28 1 0 19 16 1 0 40 41 1 6 16 15 1 0 40 42 1 0 15 14 1 0 44 84 1 1 25 69 1 1 19 20 1 0 8 7 1 0 21 22 1 0 28 29 1 0 23 24 1 0 29 30 2 0 29 31 1 0 34 35 2 0 7 5 1 0 17 18 1 0 5 6 2 0 38 39 1 0 5 4 1 0 39 33 2 0 4 2 1 0 33 34 1 0 2 1 1 0 36 37 1 0 2 3 1 0 25 11 1 0 11 12 1 0 12 13 1 0 44 8 1 0 42 43 1 0 8 9 1 0 31 32 2 0 32 33 1 0 16 17 1 0 14 13 1 0 34 75 1 0 35 76 1 0 38 78 1 0 39 79 1 0 37 77 1 0 14 58 1 1 19 63 1 6 20 64 1 0 21 65 1 1 22 66 1 0 23 67 1 6 24 68 1 0 17 60 1 0 17 61 1 0 16 59 1 1 18 62 1 0 8 54 1 6 10 55 1 0 26 70 1 0 26 71 1 0 27 72 1 6 41 80 1 0 42 81 1 0 42 82 1 0 31 73 1 0 4 52 1 0 4 53 1 0 2 48 1 6 1 45 1 0 1 46 1 0 1 47 1 0 3 49 1 0 3 50 1 0 3 51 1 0 12 56 1 0 12 57 1 0 43 83 1 0 32 74 1 0 M END 3D SDF for NP0027552 (luzonoside B)Mrv1652306192121403D 84 87 0 0 0 0 999 V2000 -5.8093 3.0977 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 2.0819 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0731 0.7106 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 2.0326 -1.3265 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7424 1.7602 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.5240 -2.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 0.5604 -1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 0.1135 -2.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0726 -1.3230 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -1.9008 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.3436 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -2.0153 1.1096 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3918 -2.4122 1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -2.8934 2.6333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1659 -4.0528 2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -4.5692 4.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9102 -5.7411 4.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8984 -6.1625 5.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -5.0103 4.3849 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7627 -5.5025 5.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -3.8253 4.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7996 -4.2701 4.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -3.2263 2.7283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9409 -2.0592 2.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.0114 -0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1239 -0.1502 -0.4778 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 0.7784 -1.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7652 2.1160 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 2.3347 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 1.4959 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 3.7297 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 4.7618 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 4.7671 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 4.4908 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 4.5166 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 4.7979 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 4.7690 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 5.0846 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 5.0778 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.6742 -2.6268 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5917 -0.5800 -3.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 1.7752 -3.6936 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6906 1.6210 -4.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.7072 -1.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6268 4.1011 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 3.1450 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8523 2.8342 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 2.3996 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 0.7683 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.3401 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.0317 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 2.9999 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 1.2861 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.4247 -3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -2.8911 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -2.8958 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.3124 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -2.0905 3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -3.7901 4.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -5.4496 4.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -6.5959 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -6.2012 6.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -5.8266 3.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -5.5579 5.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -3.0659 4.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -3.5322 3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -3.9326 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -1.6924 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.6467 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -1.1769 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 0.0996 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 0.4169 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 3.8978 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 5.7149 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 4.2615 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 4.3079 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 4.5109 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 5.3192 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 5.3075 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -0.4529 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 2.7766 -3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.6766 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 2.3220 -5.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 1.7561 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 44 25 1 0 0 0 0 35 36 1 0 0 0 0 36 38 2 0 0 0 0 14 23 1 0 0 0 0 23 21 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 40 1 0 0 0 0 40 44 1 0 0 0 0 21 19 1 0 0 0 0 27 28 1 0 0 0 0 19 16 1 0 0 0 0 40 41 1 6 0 0 0 16 15 1 0 0 0 0 40 42 1 0 0 0 0 15 14 1 0 0 0 0 44 84 1 1 0 0 0 25 69 1 1 0 0 0 19 20 1 0 0 0 0 8 7 1 0 0 0 0 21 22 1 0 0 0 0 28 29 1 0 0 0 0 23 24 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 34 35 2 0 0 0 0 7 5 1 0 0 0 0 17 18 1 0 0 0 0 5 6 2 0 0 0 0 38 39 1 0 0 0 0 5 4 1 0 0 0 0 39 33 2 0 0 0 0 4 2 1 0 0 0 0 33 34 1 0 0 0 0 2 1 1 0 0 0 0 36 37 1 0 0 0 0 2 3 1 0 0 0 0 25 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 44 8 1 0 0 0 0 42 43 1 0 0 0 0 8 9 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 16 17 1 0 0 0 0 14 13 1 0 0 0 0 34 75 1 0 0 0 0 35 76 1 0 0 0 0 38 78 1 0 0 0 0 39 79 1 0 0 0 0 37 77 1 0 0 0 0 14 58 1 1 0 0 0 19 63 1 6 0 0 0 20 64 1 0 0 0 0 21 65 1 1 0 0 0 22 66 1 0 0 0 0 23 67 1 6 0 0 0 24 68 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 16 59 1 1 0 0 0 18 62 1 0 0 0 0 8 54 1 6 0 0 0 10 55 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 72 1 6 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 31 73 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 2 48 1 6 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 43 83 1 0 0 0 0 32 74 1 0 0 0 0 M END > <DATABASE_ID> NP0027552 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])O[H])C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5-/t19-,20+,21+,24-,25+,26-,27+,28+,29+,30-/m1/s1 > <INCHI_KEY> VUZLGISBPIEZOX-CVCWBMJBSA-N > <FORMULA> C30H40O14 > <MOLECULAR_WEIGHT> 624.636 > <EXACT_MASS> 624.241805968 > <JCHEM_ACCEPTOR_COUNT> 12 > <JCHEM_ATOM_COUNT> 84 > <JCHEM_AVERAGE_POLARIZABILITY> 61.74458798591352 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate > <ALOGPS_LOGP> 0.40 > <JCHEM_LOGP> -0.03039277500000316 > <ALOGPS_LOGS> -2.99 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.083993943775905 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.397702205224105 > <JCHEM_PKA_STRONGEST_BASIC> -2.9810835523452752 > <JCHEM_POLAR_SURFACE_AREA> 221.89999999999998 > <JCHEM_REFRACTIVITY> 149.9504 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 6.32e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0027552 (luzonoside B)RDKit 3D 84 87 0 0 0 0 0 0 0 0999 V2000 -5.8093 3.0977 0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 2.0819 0.1991 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0731 0.7106 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0325 2.0326 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 1.7602 -2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2549 2.5240 -2.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 0.5604 -1.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0521 0.1135 -2.4089 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0726 -1.3230 -2.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8062 -1.9008 -1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0925 -1.3436 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 -2.0153 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3918 -2.4122 1.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -2.8934 2.6333 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1659 -4.0528 2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -4.5692 4.2189 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9102 -5.7411 4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -6.1625 5.8239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -5.0103 4.3849 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7627 -5.5025 5.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4355 -3.8253 4.0975 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7996 -4.2701 4.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -3.2263 2.7283 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9409 -2.0592 2.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 -0.0114 -0.4393 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1239 -0.1502 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.7784 -1.5922 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7652 2.1160 -1.0842 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 2.3347 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 1.4959 -0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 3.7297 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 4.7618 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 4.7671 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 4.4908 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 4.5166 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8343 4.7979 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1627 4.7690 -1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 5.0846 -1.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4631 5.0778 -1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 0.6742 -2.6268 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5917 -0.5800 -3.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 1.7752 -3.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6906 1.6210 -4.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 0.7072 -1.7568 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6268 4.1011 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6792 3.1450 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8523 2.8342 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 2.3996 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 0.7683 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 0.3401 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3618 -0.0317 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3973 2.9999 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 1.2861 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 0.4247 -3.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 -2.8911 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 -2.8958 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -1.3124 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -2.0905 3.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1839 -3.7901 4.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -5.4496 4.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 -6.5959 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0424 -6.2012 6.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -5.8266 3.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -5.5579 5.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -3.0659 4.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 -3.5322 3.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -3.9326 1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 -1.6924 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 0.6467 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 -1.1769 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5528 0.0996 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 0.4169 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 3.8978 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 5.7149 0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 4.2615 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 4.3079 1.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 4.5109 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 5.3192 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 5.3075 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -0.4529 -3.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4932 2.7766 -3.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3457 1.6766 -4.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6742 2.3220 -5.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 1.7561 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 9 10 1 0 10 11 2 0 44 25 1 0 35 36 1 0 36 38 2 0 14 23 1 0 23 21 1 0 25 26 1 0 26 27 1 0 27 40 1 0 40 44 1 0 21 19 1 0 27 28 1 0 19 16 1 0 40 41 1 6 16 15 1 0 40 42 1 0 15 14 1 0 44 84 1 1 25 69 1 1 19 20 1 0 8 7 1 0 21 22 1 0 28 29 1 0 23 24 1 0 29 30 2 0 29 31 1 0 34 35 2 0 7 5 1 0 17 18 1 0 5 6 2 0 38 39 1 0 5 4 1 0 39 33 2 0 4 2 1 0 33 34 1 0 2 1 1 0 36 37 1 0 2 3 1 0 25 11 1 0 11 12 1 0 12 13 1 0 44 8 1 0 42 43 1 0 8 9 1 0 31 32 2 0 32 33 1 0 16 17 1 0 14 13 1 0 34 75 1 0 35 76 1 0 38 78 1 0 39 79 1 0 37 77 1 0 14 58 1 1 19 63 1 6 20 64 1 0 21 65 1 1 22 66 1 0 23 67 1 6 24 68 1 0 17 60 1 0 17 61 1 0 16 59 1 1 18 62 1 0 8 54 1 6 10 55 1 0 26 70 1 0 26 71 1 0 27 72 1 6 41 80 1 0 42 81 1 0 42 82 1 0 31 73 1 0 4 52 1 0 4 53 1 0 2 48 1 6 1 45 1 0 1 46 1 0 1 47 1 0 3 49 1 0 3 50 1 0 3 51 1 0 12 56 1 0 12 57 1 0 43 83 1 0 32 74 1 0 M END PDB for NP0027552 (luzonoside B)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -5.809 3.098 0.819 0.00 0.00 C+0 HETATM 2 C UNK 0 -4.847 2.082 0.199 0.00 0.00 C+0 HETATM 3 C UNK 0 -5.073 0.711 0.842 0.00 0.00 C+0 HETATM 4 C UNK 0 -5.032 2.033 -1.327 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.742 1.760 -2.068 0.00 0.00 C+0 HETATM 6 O UNK 0 -3.255 2.524 -2.894 0.00 0.00 O+0 HETATM 7 O UNK 0 -3.234 0.560 -1.711 0.00 0.00 O+0 HETATM 8 C UNK 0 -2.052 0.114 -2.409 0.00 0.00 C+0 HETATM 9 O UNK 0 -2.073 -1.323 -2.431 0.00 0.00 O+0 HETATM 10 C UNK 0 -1.806 -1.901 -1.221 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.093 -1.344 -0.232 0.00 0.00 C+0 HETATM 12 C UNK 0 -0.960 -2.015 1.110 0.00 0.00 C+0 HETATM 13 O UNK 0 0.392 -2.412 1.307 0.00 0.00 O+0 HETATM 14 C UNK 0 0.623 -2.893 2.633 0.00 0.00 C+0 HETATM 15 O UNK 0 -0.166 -4.053 2.899 0.00 0.00 O+0 HETATM 16 C UNK 0 0.050 -4.569 4.219 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.910 -5.741 4.464 0.00 0.00 C+0 HETATM 18 O UNK 0 -0.898 -6.162 5.824 0.00 0.00 O+0 HETATM 19 C UNK 0 1.514 -5.010 4.385 0.00 0.00 C+0 HETATM 20 O UNK 0 1.763 -5.503 5.707 0.00 0.00 O+0 HETATM 21 C UNK 0 2.436 -3.825 4.098 0.00 0.00 C+0 HETATM 22 O UNK 0 3.800 -4.270 4.156 0.00 0.00 O+0 HETATM 23 C UNK 0 2.125 -3.226 2.728 0.00 0.00 C+0 HETATM 24 O UNK 0 2.941 -2.059 2.547 0.00 0.00 O+0 HETATM 25 C UNK 0 -0.413 -0.011 -0.439 0.00 0.00 C+0 HETATM 26 C UNK 0 1.124 -0.150 -0.478 0.00 0.00 C+0 HETATM 27 C UNK 0 1.609 0.778 -1.592 0.00 0.00 C+0 HETATM 28 O UNK 0 1.765 2.116 -1.084 0.00 0.00 O+0 HETATM 29 C UNK 0 2.941 2.335 -0.448 0.00 0.00 C+0 HETATM 30 O UNK 0 3.811 1.496 -0.251 0.00 0.00 O+0 HETATM 31 C UNK 0 3.136 3.730 -0.002 0.00 0.00 C+0 HETATM 32 C UNK 0 2.283 4.762 0.076 0.00 0.00 C+0 HETATM 33 C UNK 0 0.866 4.767 -0.269 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.095 4.491 0.710 0.00 0.00 C+0 HETATM 35 C UNK 0 -1.451 4.517 0.384 0.00 0.00 C+0 HETATM 36 C UNK 0 -1.834 4.798 -0.921 0.00 0.00 C+0 HETATM 37 O UNK 0 -3.163 4.769 -1.223 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.892 5.085 -1.903 0.00 0.00 C+0 HETATM 39 C UNK 0 0.463 5.078 -1.572 0.00 0.00 C+0 HETATM 40 C UNK 0 0.472 0.674 -2.627 0.00 0.00 C+0 HETATM 41 O UNK 0 0.592 -0.580 -3.315 0.00 0.00 O+0 HETATM 42 C UNK 0 0.502 1.775 -3.694 0.00 0.00 C+0 HETATM 43 O UNK 0 1.691 1.621 -4.476 0.00 0.00 O+0 HETATM 44 C UNK 0 -0.798 0.707 -1.757 0.00 0.00 C+0 HETATM 45 H UNK 0 -5.627 4.101 0.420 0.00 0.00 H+0 HETATM 46 H UNK 0 -5.679 3.145 1.906 0.00 0.00 H+0 HETATM 47 H UNK 0 -6.852 2.834 0.613 0.00 0.00 H+0 HETATM 48 H UNK 0 -3.825 2.400 0.436 0.00 0.00 H+0 HETATM 49 H UNK 0 -4.945 0.768 1.929 0.00 0.00 H+0 HETATM 50 H UNK 0 -6.084 0.340 0.643 0.00 0.00 H+0 HETATM 51 H UNK 0 -4.362 -0.032 0.470 0.00 0.00 H+0 HETATM 52 H UNK 0 -5.397 3.000 -1.695 0.00 0.00 H+0 HETATM 53 H UNK 0 -5.776 1.286 -1.629 0.00 0.00 H+0 HETATM 54 H UNK 0 -2.126 0.425 -3.457 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.243 -2.891 -1.173 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.610 -2.896 1.169 0.00 0.00 H+0 HETATM 57 H UNK 0 -1.268 -1.312 1.893 0.00 0.00 H+0 HETATM 58 H UNK 0 0.369 -2.091 3.338 0.00 0.00 H+0 HETATM 59 H UNK 0 -0.184 -3.790 4.958 0.00 0.00 H+0 HETATM 60 H UNK 0 -1.935 -5.450 4.209 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.658 -6.596 3.827 0.00 0.00 H+0 HETATM 62 H UNK 0 0.042 -6.201 6.102 0.00 0.00 H+0 HETATM 63 H UNK 0 1.747 -5.827 3.689 0.00 0.00 H+0 HETATM 64 H UNK 0 2.740 -5.558 5.773 0.00 0.00 H+0 HETATM 65 H UNK 0 2.339 -3.066 4.884 0.00 0.00 H+0 HETATM 66 H UNK 0 4.324 -3.532 3.782 0.00 0.00 H+0 HETATM 67 H UNK 0 2.413 -3.933 1.939 0.00 0.00 H+0 HETATM 68 H UNK 0 2.684 -1.692 1.677 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.698 0.647 0.393 0.00 0.00 H+0 HETATM 70 H UNK 0 1.421 -1.177 -0.725 0.00 0.00 H+0 HETATM 71 H UNK 0 1.553 0.100 0.498 0.00 0.00 H+0 HETATM 72 H UNK 0 2.553 0.417 -2.020 0.00 0.00 H+0 HETATM 73 H UNK 0 4.158 3.898 0.330 0.00 0.00 H+0 HETATM 74 H UNK 0 2.651 5.715 0.453 0.00 0.00 H+0 HETATM 75 H UNK 0 0.204 4.261 1.730 0.00 0.00 H+0 HETATM 76 H UNK 0 -2.201 4.308 1.140 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.237 4.511 -2.163 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.198 5.319 -2.918 0.00 0.00 H+0 HETATM 79 H UNK 0 1.202 5.308 -2.337 0.00 0.00 H+0 HETATM 80 H UNK 0 1.314 -0.453 -3.965 0.00 0.00 H+0 HETATM 81 H UNK 0 0.493 2.777 -3.262 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.346 1.677 -4.379 0.00 0.00 H+0 HETATM 83 H UNK 0 1.674 2.322 -5.152 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.995 1.756 -1.497 0.00 0.00 H+0 CONECT 1 2 45 46 47 CONECT 2 4 1 3 48 CONECT 3 2 49 50 51 CONECT 4 5 2 52 53 CONECT 5 7 6 4 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 44 9 54 CONECT 9 10 8 CONECT 10 9 11 55 CONECT 11 10 25 12 CONECT 12 11 13 56 57 CONECT 13 12 14 CONECT 14 23 15 13 58 CONECT 15 16 14 CONECT 16 19 15 17 59 CONECT 17 18 16 60 61 CONECT 18 17 62 CONECT 19 21 16 20 63 CONECT 20 19 64 CONECT 21 23 19 22 65 CONECT 22 21 66 CONECT 23 14 21 24 67 CONECT 24 23 68 CONECT 25 44 26 69 11 CONECT 26 25 27 70 71 CONECT 27 26 40 28 72 CONECT 28 27 29 CONECT 29 28 30 31 CONECT 30 29 CONECT 31 29 32 73 CONECT 32 31 33 74 CONECT 33 39 34 32 CONECT 34 35 33 75 CONECT 35 36 34 76 CONECT 36 35 38 37 CONECT 37 36 77 CONECT 38 36 39 78 CONECT 39 38 33 79 CONECT 40 27 44 41 42 CONECT 41 40 80 CONECT 42 40 43 81 82 CONECT 43 42 83 CONECT 44 25 40 84 8 CONECT 45 1 CONECT 46 1 CONECT 47 1 CONECT 48 2 CONECT 49 3 CONECT 50 3 CONECT 51 3 CONECT 52 4 CONECT 53 4 CONECT 54 8 CONECT 55 10 CONECT 56 12 CONECT 57 12 CONECT 58 14 CONECT 59 16 CONECT 60 17 CONECT 61 17 CONECT 62 18 CONECT 63 19 CONECT 64 20 CONECT 65 21 CONECT 66 22 CONECT 67 23 CONECT 68 24 CONECT 69 25 CONECT 70 26 CONECT 71 26 CONECT 72 27 CONECT 73 31 CONECT 74 32 CONECT 75 34 CONECT 76 35 CONECT 77 37 CONECT 78 38 CONECT 79 39 CONECT 80 41 CONECT 81 42 CONECT 82 42 CONECT 83 43 CONECT 84 44 MASTER 0 0 0 0 0 0 0 0 84 0 174 0 END SMILES for NP0027552 (luzonoside B)[H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])O[H])C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] INCHI for NP0027552 (luzonoside B)InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5-/t19-,20+,21+,24-,25+,26-,27+,28+,29+,30-/m1/s1 3D Structure for NP0027552 (luzonoside B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C30H40O14 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 624.6360 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 624.24181 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (1S,4aS,6S,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-6-{[(2Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-4-({[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1H,4aH,5H,6H,7aH-cyclopenta[c]pyran-1-yl 3-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(\[H])C(=O)O[C@@]2([H])C([H])([H])[C@]3([H])C(=C([H])O[C@@]([H])(OC(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]3([H])[C@@]2(O[H])C([H])([H])O[H])C([H])([H])O[C@@]2([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]2([H])O[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C30H40O14/c1-15(2)9-23(35)44-28-24-19(17(12-40-28)13-41-29-27(38)26(37)25(36)20(11-31)42-29)10-21(30(24,39)14-32)43-22(34)8-5-16-3-6-18(33)7-4-16/h3-8,12,15,19-21,24-29,31-33,36-39H,9-11,13-14H2,1-2H3/b8-5-/t19-,20+,21+,24-,25+,26-,27+,28+,29+,30-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | VUZLGISBPIEZOX-CVCWBMJBSA-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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