Showing NP-Card for (2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+ (NP0043294)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-21 00:44:37 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-30 00:18:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0043294 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+ is found in Viscum album. It was first documented in 2013 (Nhiem, N. X., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)Mrv1652306212102443D 94 99 0 0 0 0 999 V2000 0.8258 7.2804 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 6.6980 -0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 5.7693 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 5.4211 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 4.4443 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 4.1249 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 3.8332 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 4.1578 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 5.1342 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 3.5585 2.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 2.3598 3.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1541 1.0857 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 1.0889 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.1064 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 -1.3301 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -2.5124 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -2.6473 -0.7786 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2646 -3.7156 -1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -4.0227 -2.7354 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4176 -5.0520 -3.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7256 -4.5192 -3.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -4.5651 -2.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5356 -4.9058 -3.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 -3.5117 -1.6203 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8388 -4.1273 -1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -2.9695 -0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4636 -1.7396 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -1.8265 1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4358 -2.6195 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 -1.7742 1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1059 -0.3415 0.8705 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9691 0.5907 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.0001 -0.6284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3280 1.2169 -0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 1.6537 -2.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7842 0.7369 -3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 1.4824 -3.9175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2306 2.9555 -3.7751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0899 3.7974 -3.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 3.3911 -4.7596 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6040 4.7852 -4.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 2.9876 -2.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4906 4.1155 -1.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.4057 1.5289 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8989 -0.2543 2.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 -1.3574 2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.4892 3.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -3.5313 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -0.1595 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 2.5343 4.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3448 2.8806 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 2.4569 2.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 7.8795 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 6.5169 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 7.9517 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 5.8905 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 3.4141 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 5.3948 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 2.2532 4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 2.0181 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -0.0615 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -1.7399 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -3.1133 -3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -5.3013 -4.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -5.9716 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -4.1988 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -5.4772 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -5.0576 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 -2.6847 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -3.5991 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -3.6956 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -2.2881 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -1.9366 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -2.0709 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 0.4350 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 0.1341 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -0.7994 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.7677 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.2792 -3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.1215 -4.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 4.6935 -4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 2.8299 -4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 3.2717 -5.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 4.8900 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 3.0207 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 4.0608 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 0.3644 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 0.7160 3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -3.1506 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -4.2171 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -4.1001 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.2179 4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 1.6332 4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 3.3639 4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 40 41 1 0 0 0 0 42 35 1 0 0 0 0 38 39 1 1 0 0 0 35 36 1 0 0 0 0 42 43 1 0 0 0 0 8 10 1 0 0 0 0 7 51 1 0 0 0 0 51 50 1 0 0 0 0 50 11 1 0 0 0 0 11 10 1 0 0 0 0 17 26 1 0 0 0 0 51 52 2 0 0 0 0 26 24 1 0 0 0 0 5 6 1 0 0 0 0 24 22 1 0 0 0 0 3 2 1 0 0 0 0 22 19 1 0 0 0 0 2 1 1 0 0 0 0 19 18 1 0 0 0 0 11 12 1 0 0 0 0 18 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 22 23 1 0 0 0 0 14 15 2 0 0 0 0 24 25 1 0 0 0 0 15 46 1 0 0 0 0 46 49 2 0 0 0 0 49 12 1 0 0 0 0 36 37 1 0 0 0 0 46 47 1 0 0 0 0 20 21 1 0 0 0 0 47 48 1 0 0 0 0 15 16 1 0 0 0 0 37 38 1 0 0 0 0 26 27 1 0 0 0 0 3 4 2 0 0 0 0 38 40 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 31 44 1 0 0 0 0 44 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 38 42 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 8 9 2 0 0 0 0 31 32 1 1 0 0 0 9 3 1 0 0 0 0 44 45 1 0 0 0 0 35 34 1 0 0 0 0 19 20 1 0 0 0 0 17 16 1 0 0 0 0 28 27 1 0 0 0 0 42 85 1 1 0 0 0 35 78 1 6 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 39 81 1 0 0 0 0 43 86 1 0 0 0 0 17 62 1 6 0 0 0 22 67 1 1 0 0 0 23 68 1 0 0 0 0 24 69 1 6 0 0 0 25 70 1 0 0 0 0 26 71 1 1 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 19 63 1 6 0 0 0 21 66 1 0 0 0 0 4 56 1 0 0 0 0 9 58 1 0 0 0 0 50 93 1 0 0 0 0 50 94 1 0 0 0 0 11 59 1 1 0 0 0 6 57 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 13 60 1 0 0 0 0 14 61 1 0 0 0 0 49 92 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 44 87 1 6 0 0 0 28 72 1 1 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 32 75 1 0 0 0 0 45 88 1 0 0 0 0 M END 3D MOL for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)RDKit 3D 94 99 0 0 0 0 0 0 0 0999 V2000 0.8258 7.2804 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 6.6980 -0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 5.7693 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 5.4211 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 4.4443 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 4.1249 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 3.8332 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 4.1578 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 5.1342 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 3.5585 2.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 2.3598 3.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1541 1.0857 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 1.0889 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.1064 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 -1.3301 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -2.5124 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -2.6473 -0.7786 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2646 -3.7156 -1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -4.0227 -2.7354 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4176 -5.0520 -3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -4.5192 -3.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -4.5651 -2.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5356 -4.9058 -3.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 -3.5117 -1.6203 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8388 -4.1273 -1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -2.9695 -0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4636 -1.7396 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -1.8265 1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4358 -2.6195 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 -1.7742 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -0.3415 0.8705 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9691 0.5907 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.0001 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 1.2169 -0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 1.6537 -2.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7842 0.7369 -3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 1.4824 -3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 2.9555 -3.7751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0899 3.7974 -3.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 3.3911 -4.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 4.7852 -4.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 2.9876 -2.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4906 4.1155 -1.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.4057 1.5289 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8989 -0.2543 2.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 -1.3574 2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.4892 3.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -3.5313 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -0.1595 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 2.5343 4.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 2.8806 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 2.4569 2.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 7.8795 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 6.5169 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 7.9517 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 5.8905 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 3.4141 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 5.3948 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 2.2532 4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 2.0181 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -0.0615 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -1.7399 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -3.1133 -3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -5.3013 -4.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -5.9716 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -4.1988 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -5.4772 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -5.0576 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 -2.6847 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -3.5991 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -3.6956 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -2.2881 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -1.9366 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -2.0709 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 0.4350 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 0.1341 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -0.7994 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.7677 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.2792 -3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.1215 -4.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 4.6935 -4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 2.8299 -4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 3.2717 -5.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 4.8900 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 3.0207 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 4.0608 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 0.3644 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 0.7160 3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -3.1506 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -4.2171 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -4.1001 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.2179 4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 1.6332 4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 3.3639 4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 40 41 1 0 42 35 1 0 38 39 1 1 35 36 1 0 42 43 1 0 8 10 1 0 7 51 1 0 51 50 1 0 50 11 1 0 11 10 1 0 17 26 1 0 51 52 2 0 26 24 1 0 5 6 1 0 24 22 1 0 3 2 1 0 22 19 1 0 2 1 1 0 19 18 1 0 11 12 1 0 18 17 1 0 12 13 2 0 13 14 1 0 22 23 1 0 14 15 2 0 24 25 1 0 15 46 1 0 46 49 2 0 49 12 1 0 36 37 1 0 46 47 1 0 20 21 1 0 47 48 1 0 15 16 1 0 37 38 1 0 26 27 1 0 3 4 2 0 38 40 1 0 4 5 1 0 5 7 2 0 31 44 1 0 44 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 38 42 1 0 31 33 1 0 33 34 1 0 8 9 2 0 31 32 1 1 9 3 1 0 44 45 1 0 35 34 1 0 19 20 1 0 17 16 1 0 28 27 1 0 42 85 1 1 35 78 1 6 37 79 1 0 37 80 1 0 40 82 1 0 40 83 1 0 41 84 1 0 39 81 1 0 43 86 1 0 17 62 1 6 22 67 1 1 23 68 1 0 24 69 1 6 25 70 1 0 26 71 1 1 20 64 1 0 20 65 1 0 19 63 1 6 21 66 1 0 4 56 1 0 9 58 1 0 50 93 1 0 50 94 1 0 11 59 1 1 6 57 1 0 1 53 1 0 1 54 1 0 1 55 1 0 13 60 1 0 14 61 1 0 49 92 1 0 48 89 1 0 48 90 1 0 48 91 1 0 44 87 1 6 28 72 1 1 30 73 1 0 30 74 1 0 33 76 1 0 33 77 1 0 32 75 1 0 45 88 1 0 M END 3D SDF for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)Mrv1652306212102443D 94 99 0 0 0 0 999 V2000 0.8258 7.2804 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 6.6980 -0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 5.7693 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 5.4211 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 4.4443 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 4.1249 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 3.8332 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 4.1578 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 5.1342 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 3.5585 2.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 2.3598 3.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1541 1.0857 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 1.0889 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.1064 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 -1.3301 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -2.5124 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -2.6473 -0.7786 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2646 -3.7156 -1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -4.0227 -2.7354 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4176 -5.0520 -3.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7256 -4.5192 -3.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -4.5651 -2.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5356 -4.9058 -3.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 -3.5117 -1.6203 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8388 -4.1273 -1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -2.9695 -0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4636 -1.7396 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -1.8265 1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4358 -2.6195 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 -1.7742 1.0692 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1059 -0.3415 0.8705 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9691 0.5907 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.0001 -0.6284 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3280 1.2169 -0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 1.6537 -2.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7842 0.7369 -3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 1.4824 -3.9175 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2306 2.9555 -3.7751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0899 3.7974 -3.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 3.3911 -4.7596 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6040 4.7852 -4.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 2.9876 -2.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4906 4.1155 -1.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.4057 1.5289 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8989 -0.2543 2.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 -1.3574 2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.4892 3.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -3.5313 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -0.1595 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 2.5343 4.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3448 2.8806 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 2.4569 2.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 7.8795 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 6.5169 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 7.9517 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 5.8905 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 3.4141 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 5.3948 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 2.2532 4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 2.0181 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -0.0615 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -1.7399 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -3.1133 -3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -5.3013 -4.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -5.9716 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -4.1988 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -5.4772 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -5.0576 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 -2.6847 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -3.5991 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -3.6956 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -2.2881 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -1.9366 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -2.0709 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 0.4350 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 0.1341 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -0.7994 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.7677 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.2792 -3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.1215 -4.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 4.6935 -4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 2.8299 -4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 3.2717 -5.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 4.8900 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 3.0207 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 4.0608 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 0.3644 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 0.7160 3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -3.1506 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -4.2171 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -4.1001 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.2179 4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 1.6332 4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 3.3639 4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 0 0 0 40 41 1 0 0 0 0 42 35 1 0 0 0 0 38 39 1 1 0 0 0 35 36 1 0 0 0 0 42 43 1 0 0 0 0 8 10 1 0 0 0 0 7 51 1 0 0 0 0 51 50 1 0 0 0 0 50 11 1 0 0 0 0 11 10 1 0 0 0 0 17 26 1 0 0 0 0 51 52 2 0 0 0 0 26 24 1 0 0 0 0 5 6 1 0 0 0 0 24 22 1 0 0 0 0 3 2 1 0 0 0 0 22 19 1 0 0 0 0 2 1 1 0 0 0 0 19 18 1 0 0 0 0 11 12 1 0 0 0 0 18 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 22 23 1 0 0 0 0 14 15 2 0 0 0 0 24 25 1 0 0 0 0 15 46 1 0 0 0 0 46 49 2 0 0 0 0 49 12 1 0 0 0 0 36 37 1 0 0 0 0 46 47 1 0 0 0 0 20 21 1 0 0 0 0 47 48 1 0 0 0 0 15 16 1 0 0 0 0 37 38 1 0 0 0 0 26 27 1 0 0 0 0 3 4 2 0 0 0 0 38 40 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 31 44 1 0 0 0 0 44 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 38 42 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 8 9 2 0 0 0 0 31 32 1 1 0 0 0 9 3 1 0 0 0 0 44 45 1 0 0 0 0 35 34 1 0 0 0 0 19 20 1 0 0 0 0 17 16 1 0 0 0 0 28 27 1 0 0 0 0 42 85 1 1 0 0 0 35 78 1 6 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 40 82 1 0 0 0 0 40 83 1 0 0 0 0 41 84 1 0 0 0 0 39 81 1 0 0 0 0 43 86 1 0 0 0 0 17 62 1 6 0 0 0 22 67 1 1 0 0 0 23 68 1 0 0 0 0 24 69 1 6 0 0 0 25 70 1 0 0 0 0 26 71 1 1 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 19 63 1 6 0 0 0 21 66 1 0 0 0 0 4 56 1 0 0 0 0 9 58 1 0 0 0 0 50 93 1 0 0 0 0 50 94 1 0 0 0 0 11 59 1 1 0 0 0 6 57 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 13 60 1 0 0 0 0 14 61 1 0 0 0 0 49 92 1 0 0 0 0 48 89 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 44 87 1 6 0 0 0 28 72 1 1 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 32 75 1 0 0 0 0 45 88 1 0 0 0 0 M END > <DATABASE_ID> NP0043294 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[C@]4([H])OC([H])([H])[C@](O[H])(C([H])([H])O[C@]5([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])C(OC([H])([H])[H])=C3[H])C([H])([H])C2=O)=C([H])C(OC([H])([H])[H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C33H42O19/c1-44-15-6-16(36)23-17(37)8-19(49-21(23)7-15)14-3-4-18(20(5-14)45-2)50-29-26(25(39)24(38)22(9-34)51-29)52-31-28(41)33(43,13-48-31)12-47-30-27(40)32(42,10-35)11-46-30/h3-7,19,22,24-31,34-36,38-43H,8-13H2,1-2H3/t19-,22-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33+/m0/s1 > <INCHI_KEY> DFULZKFBJMOLHP-JVWYRYKMSA-N > <FORMULA> C33H42O19 > <MOLECULAR_WEIGHT> 742.68 > <EXACT_MASS> 742.232029132 > <JCHEM_ACCEPTOR_COUNT> 19 > <JCHEM_ATOM_COUNT> 94 > <JCHEM_AVERAGE_POLARIZABILITY> 69.9428670736387 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-2-(4-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R)-4-({[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one > <ALOGPS_LOGP> -0.62 > <JCHEM_LOGP> -1.997735372666666 > <ALOGPS_LOGS> -2.46 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 6 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.533697060725551 > <JCHEM_PKA_STRONGEST_ACIDIC> 8.689906216682267 > <JCHEM_PKA_STRONGEST_BASIC> -3.648692219755203 > <JCHEM_POLAR_SURFACE_AREA> 282.2099999999999 > <JCHEM_REFRACTIVITY> 167.72010000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 12 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 2.59e+00 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S)-2-(4-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R)-4-({[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydro-1-benzopyran-4-one > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)RDKit 3D 94 99 0 0 0 0 0 0 0 0999 V2000 0.8258 7.2804 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6471 6.6980 -0.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 5.7693 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 5.4211 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7567 4.4443 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 4.1249 0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1192 3.8332 1.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 4.1578 1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 5.1342 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4238 3.5585 2.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 2.3598 3.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1541 1.0857 2.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 1.0889 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 -0.1064 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 -1.3301 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -2.5124 0.4138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -2.6473 -0.7786 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2646 -3.7156 -1.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 -4.0227 -2.7354 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4176 -5.0520 -3.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -4.5192 -3.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -4.5651 -2.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5356 -4.9058 -3.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 -3.5117 -1.6203 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8388 -4.1273 -1.2384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 -2.9695 -0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4636 -1.7396 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -1.8265 1.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4358 -2.6195 0.8984 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 -1.7742 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -0.3415 0.8705 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9691 0.5907 1.5363 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 -0.0001 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 1.2169 -0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4104 1.6537 -2.1827 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7842 0.7369 -3.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 1.4824 -3.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 2.9555 -3.7751 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0899 3.7974 -3.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 3.3911 -4.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 4.7852 -4.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 2.9876 -2.3181 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4906 4.1155 -1.9931 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7315 -0.4057 1.5289 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8989 -0.2543 2.9535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 -1.3574 2.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 -2.4892 3.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -3.5313 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -0.1595 3.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 2.5343 4.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3448 2.8806 2.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4991 2.4569 2.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 7.8795 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 6.5169 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4523 7.9517 -2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9997 5.8905 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 3.4141 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 5.3948 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 2.2532 4.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7477 2.0181 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -0.0615 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -1.7399 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -3.1133 -3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9775 -5.3013 -4.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5394 -5.9716 -2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0293 -4.1988 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -5.4772 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4548 -5.0576 -3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8727 -2.6847 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2052 -3.5991 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -3.6956 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7022 -2.2881 1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9855 -1.9366 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -2.0709 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 0.4350 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0791 0.1341 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -0.7994 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4655 1.7677 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.2792 -3.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.1215 -4.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4537 4.6935 -4.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2595 2.8299 -4.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9839 3.2717 -5.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 4.8900 -3.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7937 3.0207 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 4.0608 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 0.3644 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8575 0.7160 3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 -3.1506 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -4.2171 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -4.1001 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.2179 4.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 1.6332 4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 3.3639 4.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 8 7 1 0 40 41 1 0 42 35 1 0 38 39 1 1 35 36 1 0 42 43 1 0 8 10 1 0 7 51 1 0 51 50 1 0 50 11 1 0 11 10 1 0 17 26 1 0 51 52 2 0 26 24 1 0 5 6 1 0 24 22 1 0 3 2 1 0 22 19 1 0 2 1 1 0 19 18 1 0 11 12 1 0 18 17 1 0 12 13 2 0 13 14 1 0 22 23 1 0 14 15 2 0 24 25 1 0 15 46 1 0 46 49 2 0 49 12 1 0 36 37 1 0 46 47 1 0 20 21 1 0 47 48 1 0 15 16 1 0 37 38 1 0 26 27 1 0 3 4 2 0 38 40 1 0 4 5 1 0 5 7 2 0 31 44 1 0 44 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 38 42 1 0 31 33 1 0 33 34 1 0 8 9 2 0 31 32 1 1 9 3 1 0 44 45 1 0 35 34 1 0 19 20 1 0 17 16 1 0 28 27 1 0 42 85 1 1 35 78 1 6 37 79 1 0 37 80 1 0 40 82 1 0 40 83 1 0 41 84 1 0 39 81 1 0 43 86 1 0 17 62 1 6 22 67 1 1 23 68 1 0 24 69 1 6 25 70 1 0 26 71 1 1 20 64 1 0 20 65 1 0 19 63 1 6 21 66 1 0 4 56 1 0 9 58 1 0 50 93 1 0 50 94 1 0 11 59 1 1 6 57 1 0 1 53 1 0 1 54 1 0 1 55 1 0 13 60 1 0 14 61 1 0 49 92 1 0 48 89 1 0 48 90 1 0 48 91 1 0 44 87 1 6 28 72 1 1 30 73 1 0 30 74 1 0 33 76 1 0 33 77 1 0 32 75 1 0 45 88 1 0 M END PDB for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 0.826 7.280 -1.677 0.00 0.00 C+0 HETATM 2 O UNK 0 1.647 6.698 -0.671 0.00 0.00 O+0 HETATM 3 C UNK 0 1.062 5.769 0.144 0.00 0.00 C+0 HETATM 4 C UNK 0 -0.289 5.421 0.150 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.757 4.444 1.032 0.00 0.00 C+0 HETATM 6 O UNK 0 -2.087 4.125 0.942 0.00 0.00 O+0 HETATM 7 C UNK 0 0.119 3.833 1.932 0.00 0.00 C+0 HETATM 8 C UNK 0 1.474 4.158 1.911 0.00 0.00 C+0 HETATM 9 C UNK 0 1.938 5.134 1.029 0.00 0.00 C+0 HETATM 10 O UNK 0 2.424 3.559 2.696 0.00 0.00 O+0 HETATM 11 C UNK 0 2.016 2.360 3.381 0.00 0.00 C+0 HETATM 12 C UNK 0 2.154 1.086 2.548 0.00 0.00 C+0 HETATM 13 C UNK 0 2.520 1.089 1.195 0.00 0.00 C+0 HETATM 14 C UNK 0 2.617 -0.106 0.470 0.00 0.00 C+0 HETATM 15 C UNK 0 2.360 -1.330 1.088 0.00 0.00 C+0 HETATM 16 O UNK 0 2.448 -2.512 0.414 0.00 0.00 O+0 HETATM 17 C UNK 0 1.654 -2.647 -0.779 0.00 0.00 C+0 HETATM 18 O UNK 0 2.265 -3.716 -1.517 0.00 0.00 O+0 HETATM 19 C UNK 0 1.575 -4.023 -2.735 0.00 0.00 C+0 HETATM 20 C UNK 0 2.418 -5.052 -3.494 0.00 0.00 C+0 HETATM 21 O UNK 0 3.726 -4.519 -3.722 0.00 0.00 O+0 HETATM 22 C UNK 0 0.191 -4.565 -2.401 0.00 0.00 C+0 HETATM 23 O UNK 0 -0.536 -4.906 -3.583 0.00 0.00 O+0 HETATM 24 C UNK 0 -0.594 -3.512 -1.620 0.00 0.00 C+0 HETATM 25 O UNK 0 -1.839 -4.127 -1.238 0.00 0.00 O+0 HETATM 26 C UNK 0 0.179 -2.970 -0.405 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.464 -1.740 -0.010 0.00 0.00 O+0 HETATM 28 C UNK 0 -1.261 -1.827 1.167 0.00 0.00 C+0 HETATM 29 O UNK 0 -2.436 -2.619 0.898 0.00 0.00 O+0 HETATM 30 C UNK 0 -3.585 -1.774 1.069 0.00 0.00 C+0 HETATM 31 C UNK 0 -3.106 -0.342 0.871 0.00 0.00 C+0 HETATM 32 O UNK 0 -3.969 0.591 1.536 0.00 0.00 O+0 HETATM 33 C UNK 0 -3.055 -0.000 -0.628 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.328 1.217 -0.830 0.00 0.00 O+0 HETATM 35 C UNK 0 -2.410 1.654 -2.183 0.00 0.00 C+0 HETATM 36 O UNK 0 -1.784 0.737 -3.093 0.00 0.00 O+0 HETATM 37 C UNK 0 -0.871 1.482 -3.918 0.00 0.00 C+0 HETATM 38 C UNK 0 -1.231 2.955 -3.775 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.090 3.797 -3.976 0.00 0.00 O+0 HETATM 40 C UNK 0 -2.328 3.391 -4.760 0.00 0.00 C+0 HETATM 41 O UNK 0 -2.604 4.785 -4.580 0.00 0.00 O+0 HETATM 42 C UNK 0 -1.671 2.988 -2.318 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.491 4.115 -1.993 0.00 0.00 O+0 HETATM 44 C UNK 0 -1.732 -0.406 1.529 0.00 0.00 C+0 HETATM 45 O UNK 0 -1.899 -0.254 2.954 0.00 0.00 O+0 HETATM 46 C UNK 0 2.075 -1.357 2.457 0.00 0.00 C+0 HETATM 47 O UNK 0 1.823 -2.489 3.188 0.00 0.00 O+0 HETATM 48 C UNK 0 2.779 -3.531 3.003 0.00 0.00 C+0 HETATM 49 C UNK 0 1.944 -0.160 3.166 0.00 0.00 C+0 HETATM 50 C UNK 0 0.643 2.534 4.024 0.00 0.00 C+0 HETATM 51 C UNK 0 -0.345 2.881 2.950 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.499 2.457 2.940 0.00 0.00 O+0 HETATM 53 H UNK 0 0.025 7.880 -1.231 0.00 0.00 H+0 HETATM 54 H UNK 0 0.422 6.517 -2.350 0.00 0.00 H+0 HETATM 55 H UNK 0 1.452 7.952 -2.272 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.000 5.891 -0.523 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.280 3.414 1.597 0.00 0.00 H+0 HETATM 58 H UNK 0 2.994 5.395 1.016 0.00 0.00 H+0 HETATM 59 H UNK 0 2.745 2.253 4.196 0.00 0.00 H+0 HETATM 60 H UNK 0 2.748 2.018 0.677 0.00 0.00 H+0 HETATM 61 H UNK 0 2.920 -0.062 -0.572 0.00 0.00 H+0 HETATM 62 H UNK 0 1.713 -1.740 -1.391 0.00 0.00 H+0 HETATM 63 H UNK 0 1.515 -3.113 -3.348 0.00 0.00 H+0 HETATM 64 H UNK 0 1.978 -5.301 -4.464 0.00 0.00 H+0 HETATM 65 H UNK 0 2.539 -5.972 -2.912 0.00 0.00 H+0 HETATM 66 H UNK 0 4.029 -4.199 -2.850 0.00 0.00 H+0 HETATM 67 H UNK 0 0.273 -5.477 -1.796 0.00 0.00 H+0 HETATM 68 H UNK 0 -1.455 -5.058 -3.280 0.00 0.00 H+0 HETATM 69 H UNK 0 -0.873 -2.685 -2.286 0.00 0.00 H+0 HETATM 70 H UNK 0 -2.205 -3.599 -0.497 0.00 0.00 H+0 HETATM 71 H UNK 0 0.154 -3.696 0.418 0.00 0.00 H+0 HETATM 72 H UNK 0 -0.702 -2.288 1.987 0.00 0.00 H+0 HETATM 73 H UNK 0 -3.986 -1.937 2.077 0.00 0.00 H+0 HETATM 74 H UNK 0 -4.363 -2.071 0.358 0.00 0.00 H+0 HETATM 75 H UNK 0 -3.845 0.435 2.493 0.00 0.00 H+0 HETATM 76 H UNK 0 -4.079 0.134 -0.999 0.00 0.00 H+0 HETATM 77 H UNK 0 -2.580 -0.799 -1.207 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.466 1.768 -2.462 0.00 0.00 H+0 HETATM 79 H UNK 0 0.147 1.279 -3.565 0.00 0.00 H+0 HETATM 80 H UNK 0 -0.940 1.121 -4.949 0.00 0.00 H+0 HETATM 81 H UNK 0 -0.454 4.694 -4.131 0.00 0.00 H+0 HETATM 82 H UNK 0 -3.260 2.830 -4.639 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.984 3.272 -5.792 0.00 0.00 H+0 HETATM 84 H UNK 0 -2.853 4.890 -3.634 0.00 0.00 H+0 HETATM 85 H UNK 0 -0.794 3.021 -1.661 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.629 4.061 -1.020 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.031 0.364 1.192 0.00 0.00 H+0 HETATM 88 H UNK 0 -1.857 0.716 3.111 0.00 0.00 H+0 HETATM 89 H UNK 0 3.784 -3.151 2.789 0.00 0.00 H+0 HETATM 90 H UNK 0 2.444 -4.217 2.220 0.00 0.00 H+0 HETATM 91 H UNK 0 2.832 -4.100 3.937 0.00 0.00 H+0 HETATM 92 H UNK 0 1.692 -0.218 4.223 0.00 0.00 H+0 HETATM 93 H UNK 0 0.308 1.633 4.546 0.00 0.00 H+0 HETATM 94 H UNK 0 0.650 3.364 4.741 0.00 0.00 H+0 CONECT 1 2 53 54 55 CONECT 2 3 1 CONECT 3 2 4 9 CONECT 4 3 5 56 CONECT 5 6 4 7 CONECT 6 5 57 CONECT 7 8 51 5 CONECT 8 7 10 9 CONECT 9 8 3 58 CONECT 10 8 11 CONECT 11 50 10 12 59 CONECT 12 11 13 49 CONECT 13 12 14 60 CONECT 14 13 15 61 CONECT 15 14 46 16 CONECT 16 15 17 CONECT 17 26 18 16 62 CONECT 18 19 17 CONECT 19 22 18 20 63 CONECT 20 21 19 64 65 CONECT 21 20 66 CONECT 22 24 19 23 67 CONECT 23 22 68 CONECT 24 26 22 25 69 CONECT 25 24 70 CONECT 26 17 24 27 71 CONECT 27 26 28 CONECT 28 44 29 27 72 CONECT 29 28 30 CONECT 30 29 31 73 74 CONECT 31 44 30 33 32 CONECT 32 31 75 CONECT 33 31 34 76 77 CONECT 34 33 35 CONECT 35 42 36 34 78 CONECT 36 35 37 CONECT 37 36 38 79 80 CONECT 38 39 37 40 42 CONECT 39 38 81 CONECT 40 41 38 82 83 CONECT 41 40 84 CONECT 42 35 43 38 85 CONECT 43 42 86 CONECT 44 31 28 45 87 CONECT 45 44 88 CONECT 46 15 49 47 CONECT 47 46 48 CONECT 48 47 89 90 91 CONECT 49 46 12 92 CONECT 50 51 11 93 94 CONECT 51 7 50 52 CONECT 52 51 CONECT 53 1 CONECT 54 1 CONECT 55 1 CONECT 56 4 CONECT 57 6 CONECT 58 9 CONECT 59 11 CONECT 60 13 CONECT 61 14 CONECT 62 17 CONECT 63 19 CONECT 64 20 CONECT 65 20 CONECT 66 21 CONECT 67 22 CONECT 68 23 CONECT 69 24 CONECT 70 25 CONECT 71 26 CONECT 72 28 CONECT 73 30 CONECT 74 30 CONECT 75 32 CONECT 76 33 CONECT 77 33 CONECT 78 35 CONECT 79 37 CONECT 80 37 CONECT 81 39 CONECT 82 40 CONECT 83 40 CONECT 84 41 CONECT 85 42 CONECT 86 43 CONECT 87 44 CONECT 88 45 CONECT 89 48 CONECT 90 48 CONECT 91 48 CONECT 92 49 CONECT 93 50 CONECT 94 50 MASTER 0 0 0 0 0 0 0 0 94 0 198 0 END 3D PDB for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)SMILES for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)[H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[C@]4([H])OC([H])([H])[C@](O[H])(C([H])([H])O[C@]5([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])C(OC([H])([H])[H])=C3[H])C([H])([H])C2=O)=C([H])C(OC([H])([H])[H])=C1[H] INCHI for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)InChI=1S/C33H42O19/c1-44-15-6-16(36)23-17(37)8-19(49-21(23)7-15)14-3-4-18(20(5-14)45-2)50-29-26(25(39)24(38)22(9-34)51-29)52-31-28(41)33(43,13-48-31)12-47-30-27(40)32(42,10-35)11-46-30/h3-7,19,22,24-31,34-36,38-43H,8-13H2,1-2H3/t19-,22-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33+/m0/s1 Structure for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+)3D Structure for NP0043294 ((2S)-5-hydroxy-7,3'-dimethoxyflavanone-4'-O-beta-D-apiofuranosyl-(1-5)-O-+) | 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Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H42O19 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 742.6800 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 742.23203 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S)-2-(4-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R)-4-({[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-3,4-dihydro-2H-1-benzopyran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S)-2-(4-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R)-4-({[(2S,3R,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-methoxyphenyl)-5-hydroxy-7-methoxy-2,3-dihydro-1-benzopyran-4-one | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C2C(O[C@]([H])(C3=C([H])C([H])=C(O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[C@]4([H])OC([H])([H])[C@](O[H])(C([H])([H])O[C@]5([H])OC([H])([H])[C@@](O[H])(C([H])([H])O[H])[C@@]5([H])O[H])[C@@]4([H])O[H])C(OC([H])([H])[H])=C3[H])C([H])([H])C2=O)=C([H])C(OC([H])([H])[H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C33H42O19/c1-44-15-6-16(36)23-17(37)8-19(49-21(23)7-15)14-3-4-18(20(5-14)45-2)50-29-26(25(39)24(38)22(9-34)51-29)52-31-28(41)33(43,13-48-31)12-47-30-27(40)32(42,10-35)11-46-30/h3-7,19,22,24-31,34-36,38-43H,8-13H2,1-2H3/t19-,22-,24-,25+,26-,27-,28-,29-,30-,31-,32-,33+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DFULZKFBJMOLHP-JVWYRYKMSA-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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