Showing NP-Card for Hemeroside A (NP0025667)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:44:03 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:45 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025667 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | Hemeroside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Hemeroside A is found in Hemerocallis fulva var. kwanso and Hemerocallis fulva var.kwanso . It was first documented in 2001 (Konishi, T., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025667 (Hemeroside A)Mrv1652306192119443D 115122 0 0 0 0 999 V2000 -2.8673 2.5133 2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 1.1594 1.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0878 0.7000 1.9785 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2674 -0.8182 2.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1003 -1.5279 1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9532 -0.4257 1.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2441 -0.6291 0.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9799 -1.9036 1.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3282 -2.0553 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2376 -0.8232 0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7930 -0.7485 2.0157 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6591 0.4833 2.2629 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9964 0.5762 3.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 1.7582 1.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7080 2.9119 2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 1.7152 0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6294 1.5381 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 2.5695 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5978 2.1614 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 2.3838 -2.8719 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0548 3.8809 -3.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9030 4.1223 -3.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9465 4.6962 -1.8806 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4108 5.9974 -2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 3.9775 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9307 4.8188 0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 0.5029 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2893 0.4465 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 0.6351 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3786 1.9496 0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0189 2.0512 1.2861 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1443 0.8143 1.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2505 0.7700 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.1705 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -0.0173 1.8851 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6138 -0.1254 0.9947 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4497 -1.3651 1.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8262 -1.0825 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 -1.2632 -0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2801 -2.6675 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -2.9663 -1.9154 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6405 -4.4905 -2.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3271 -4.9700 -1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0728 -2.4003 -2.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4900 -2.6170 -3.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0488 -0.8896 -1.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3723 -0.3482 -2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5234 -0.5537 -0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3878 0.8747 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 -1.7558 2.8320 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5056 -2.4896 3.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -0.5119 3.6498 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7202 0.0836 3.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 2.7893 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 2.5175 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 3.2915 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 1.2482 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 1.1538 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -1.0479 3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -2.3970 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -1.8836 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -0.2740 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -0.7547 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.9076 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -2.7831 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.2533 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -2.9453 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -0.9906 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 -1.6479 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -0.7626 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6054 0.4142 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 -0.2433 3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 1.8748 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 2.7216 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 2.6510 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 2.5911 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9025 1.9310 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2171 1.8566 -3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9224 4.2233 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 5.0828 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 4.8524 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 6.3638 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 3.9089 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 4.2321 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 0.1785 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.4181 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -0.2905 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.6783 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.0601 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 2.8117 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 2.9616 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 2.1678 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -0.0504 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 0.6511 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 1.7058 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -0.1926 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 0.7765 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 -2.2243 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4024 -0.8217 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9303 -2.5411 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3243 -4.9713 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9016 -4.8057 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -4.5677 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8249 -2.8541 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7780 -3.5440 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4394 -0.3889 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6839 -0.6755 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2526 -0.8516 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2636 1.2287 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -2.4340 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 -2.8451 4.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 -1.8406 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -3.3611 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 -0.7589 4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 0.2460 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 50 51 1 0 0 0 0 37 38 1 0 0 0 0 23 24 1 0 0 0 0 48 39 1 0 0 0 0 48 46 1 0 0 0 0 44 46 1 0 0 0 0 44 41 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 42 43 1 0 0 0 0 23 21 1 0 0 0 0 23 25 1 0 0 0 0 25 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 14 12 1 0 0 0 0 12 13 1 0 0 0 0 32 6 1 0 0 0 0 14 16 1 0 0 0 0 27 28 1 6 0 0 0 12 11 1 0 0 0 0 7 63 1 6 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 3 32 1 0 0 0 0 27 29 1 0 0 0 0 29 88 1 1 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 29 7 1 0 0 0 0 11 10 1 0 0 0 0 27 16 1 0 0 0 0 6 62 1 1 0 0 0 27 10 1 0 0 0 0 29 30 1 0 0 0 0 7 6 1 0 0 0 0 32 33 1 6 0 0 0 3 4 1 0 0 0 0 20 21 1 0 0 0 0 18 17 1 0 0 0 0 35 36 1 0 0 0 0 4 34 1 0 0 0 0 35 2 1 0 0 0 0 2 3 1 0 0 0 0 37 50 1 0 0 0 0 2 1 1 0 0 0 0 50 52 1 0 0 0 0 10 68 1 6 0 0 0 16 17 1 0 0 0 0 52 53 1 0 0 0 0 14 15 1 0 0 0 0 35 53 1 1 0 0 0 3 58 1 1 0 0 0 37 36 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 41 42 1 0 0 0 0 39 38 1 0 0 0 0 35 34 1 0 0 0 0 26 84 1 0 0 0 0 22 80 1 0 0 0 0 21 79 1 6 0 0 0 18 76 1 1 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 25 83 1 6 0 0 0 23 81 1 1 0 0 0 24 82 1 0 0 0 0 39 99 1 6 0 0 0 44104 1 1 0 0 0 45105 1 0 0 0 0 46106 1 6 0 0 0 47107 1 0 0 0 0 48108 1 1 0 0 0 49109 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 41100 1 6 0 0 0 43103 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 50110 1 6 0 0 0 37 98 1 6 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 13 72 1 0 0 0 0 14 73 1 1 0 0 0 12 71 1 6 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 16 75 1 6 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 8 64 1 0 0 0 0 8 65 1 0 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 33 93 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 4 59 1 1 0 0 0 2 57 1 6 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 15 74 1 0 0 0 0 M END 3D MOL for NP0025667 (Hemeroside A)RDKit 3D 115122 0 0 0 0 0 0 0 0999 V2000 -2.8673 2.5133 2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 1.1594 1.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0878 0.7000 1.9785 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2674 -0.8182 2.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1003 -1.5279 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -0.4257 1.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2441 -0.6291 0.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9799 -1.9036 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 -2.0553 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -0.8232 0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7930 -0.7485 2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 0.4833 2.2629 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9964 0.5762 3.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 1.7582 1.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7080 2.9119 2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 1.7152 0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6294 1.5381 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 2.5695 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5978 2.1614 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 2.3838 -2.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0548 3.8809 -3.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9030 4.1223 -3.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9465 4.6962 -1.8806 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4108 5.9974 -2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 3.9775 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9307 4.8188 0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 0.5029 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2893 0.4465 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 0.6351 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3786 1.9496 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 2.0512 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 0.8143 1.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2505 0.7700 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.1705 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -0.0173 1.8851 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6138 -0.1254 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 -1.3651 1.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8262 -1.0825 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 -1.2632 -0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2801 -2.6675 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -2.9663 -1.9154 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6405 -4.4905 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -4.9700 -1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0728 -2.4003 -2.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4900 -2.6170 -3.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0488 -0.8896 -1.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3723 -0.3482 -2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5234 -0.5537 -0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3878 0.8747 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 -1.7558 2.8320 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5056 -2.4896 3.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -0.5119 3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 0.0836 3.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 2.7893 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 2.5175 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 3.2915 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 1.2482 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 1.1538 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -1.0479 3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -2.3970 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -1.8836 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -0.2740 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -0.7547 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.9076 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -2.7831 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.2533 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -2.9453 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -0.9906 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 -1.6479 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -0.7626 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6054 0.4142 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 -0.2433 3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 1.8748 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 2.7216 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 2.6510 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 2.5911 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9025 1.9310 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2171 1.8566 -3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9224 4.2233 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 5.0828 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 4.8524 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 6.3638 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 3.9089 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 4.2321 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 0.1785 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.4181 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -0.2905 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.6783 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.0601 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 2.8117 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 2.9616 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 2.1678 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -0.0504 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 0.6511 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 1.7058 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -0.1926 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 0.7765 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 -2.2243 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4024 -0.8217 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9303 -2.5411 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3243 -4.9713 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9016 -4.8057 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -4.5677 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8249 -2.8541 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7780 -3.5440 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4394 -0.3889 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6839 -0.6755 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2526 -0.8516 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2636 1.2287 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -2.4340 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 -2.8451 4.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 -1.8406 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -3.3611 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 -0.7589 4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 0.2460 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 50 51 1 0 37 38 1 0 23 24 1 0 48 39 1 0 48 46 1 0 44 46 1 0 44 41 1 0 41 40 1 0 40 39 1 0 44 45 1 0 46 47 1 0 48 49 1 0 42 43 1 0 23 21 1 0 23 25 1 0 25 18 1 0 18 19 1 0 19 20 1 0 32 31 1 0 31 30 1 0 14 12 1 0 12 13 1 0 32 6 1 0 14 16 1 0 27 28 1 6 12 11 1 0 7 63 1 6 6 5 1 0 5 4 1 0 3 32 1 0 27 29 1 0 29 88 1 1 10 9 1 0 9 8 1 0 8 7 1 0 29 7 1 0 11 10 1 0 27 16 1 0 6 62 1 1 27 10 1 0 29 30 1 0 7 6 1 0 32 33 1 6 3 4 1 0 20 21 1 0 18 17 1 0 35 36 1 0 4 34 1 0 35 2 1 0 2 3 1 0 37 50 1 0 2 1 1 0 50 52 1 0 10 68 1 6 16 17 1 0 52 53 1 0 14 15 1 0 35 53 1 1 3 58 1 1 37 36 1 0 21 22 1 0 25 26 1 0 41 42 1 0 39 38 1 0 35 34 1 0 26 84 1 0 22 80 1 0 21 79 1 6 18 76 1 1 20 77 1 0 20 78 1 0 25 83 1 6 23 81 1 1 24 82 1 0 39 99 1 6 44104 1 1 45105 1 0 46106 1 6 47107 1 0 48108 1 1 49109 1 0 42101 1 0 42102 1 0 41100 1 6 43103 1 0 51111 1 0 51112 1 0 51113 1 0 50110 1 6 37 98 1 6 36 96 1 0 36 97 1 0 52114 1 0 52115 1 0 13 72 1 0 14 73 1 1 12 71 1 6 11 69 1 0 11 70 1 0 16 75 1 6 9 66 1 0 9 67 1 0 8 64 1 0 8 65 1 0 31 91 1 0 31 92 1 0 30 89 1 0 30 90 1 0 28 85 1 0 28 86 1 0 28 87 1 0 5 60 1 0 5 61 1 0 33 93 1 0 33 94 1 0 33 95 1 0 4 59 1 1 2 57 1 6 1 54 1 0 1 55 1 0 1 56 1 0 15 74 1 0 M END 3D SDF for NP0025667 (Hemeroside A)Mrv1652306192119443D 115122 0 0 0 0 999 V2000 -2.8673 2.5133 2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 1.1594 1.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0878 0.7000 1.9785 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2674 -0.8182 2.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1003 -1.5279 1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9532 -0.4257 1.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2441 -0.6291 0.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9799 -1.9036 1.1212 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3282 -2.0553 0.4222 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2376 -0.8232 0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7930 -0.7485 2.0157 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6591 0.4833 2.2629 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9964 0.5762 3.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 1.7582 1.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7080 2.9119 2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 1.7152 0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6294 1.5381 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 2.5695 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5978 2.1614 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 2.3838 -2.8719 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0548 3.8809 -3.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9030 4.1223 -3.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9465 4.6962 -1.8806 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4108 5.9974 -2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 3.9775 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9307 4.8188 0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 0.5029 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2893 0.4465 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 0.6351 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3786 1.9496 0.5686 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0189 2.0512 1.2861 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1443 0.8143 1.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2505 0.7700 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.1705 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -0.0173 1.8851 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6138 -0.1254 0.9947 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4497 -1.3651 1.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8262 -1.0825 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 -1.2632 -0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2801 -2.6675 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -2.9663 -1.9154 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6405 -4.4905 -2.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3271 -4.9700 -1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0728 -2.4003 -2.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4900 -2.6170 -3.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0488 -0.8896 -1.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3723 -0.3482 -2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5234 -0.5537 -0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3878 0.8747 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 -1.7558 2.8320 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5056 -2.4896 3.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -0.5119 3.6498 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7202 0.0836 3.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 2.7893 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 2.5175 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 3.2915 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 1.2482 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 1.1538 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -1.0479 3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -2.3970 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -1.8836 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -0.2740 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -0.7547 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.9076 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -2.7831 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.2533 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -2.9453 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -0.9906 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 -1.6479 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -0.7626 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6054 0.4142 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 -0.2433 3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 1.8748 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 2.7216 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 2.6510 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 2.5911 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9025 1.9310 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2171 1.8566 -3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9224 4.2233 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 5.0828 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 4.8524 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 6.3638 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 3.9089 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 4.2321 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 0.1785 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.4181 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -0.2905 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.6783 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.0601 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 2.8117 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 2.9616 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 2.1678 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -0.0504 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 0.6511 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 1.7058 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -0.1926 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 0.7765 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 -2.2243 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4024 -0.8217 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9303 -2.5411 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3243 -4.9713 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9016 -4.8057 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -4.5677 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8249 -2.8541 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7780 -3.5440 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4394 -0.3889 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6839 -0.6755 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2526 -0.8516 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2636 1.2287 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -2.4340 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 -2.8451 4.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 -1.8406 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -3.3611 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 -0.7589 4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 0.2460 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 50 51 1 0 0 0 0 37 38 1 0 0 0 0 23 24 1 0 0 0 0 48 39 1 0 0 0 0 48 46 1 0 0 0 0 44 46 1 0 0 0 0 44 41 1 0 0 0 0 41 40 1 0 0 0 0 40 39 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 42 43 1 0 0 0 0 23 21 1 0 0 0 0 23 25 1 0 0 0 0 25 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 32 31 1 0 0 0 0 31 30 1 0 0 0 0 14 12 1 0 0 0 0 12 13 1 0 0 0 0 32 6 1 0 0 0 0 14 16 1 0 0 0 0 27 28 1 6 0 0 0 12 11 1 0 0 0 0 7 63 1 6 0 0 0 6 5 1 0 0 0 0 5 4 1 0 0 0 0 3 32 1 0 0 0 0 27 29 1 0 0 0 0 29 88 1 1 0 0 0 10 9 1 0 0 0 0 9 8 1 0 0 0 0 8 7 1 0 0 0 0 29 7 1 0 0 0 0 11 10 1 0 0 0 0 27 16 1 0 0 0 0 6 62 1 1 0 0 0 27 10 1 0 0 0 0 29 30 1 0 0 0 0 7 6 1 0 0 0 0 32 33 1 6 0 0 0 3 4 1 0 0 0 0 20 21 1 0 0 0 0 18 17 1 0 0 0 0 35 36 1 0 0 0 0 4 34 1 0 0 0 0 35 2 1 0 0 0 0 2 3 1 0 0 0 0 37 50 1 0 0 0 0 2 1 1 0 0 0 0 50 52 1 0 0 0 0 10 68 1 6 0 0 0 16 17 1 0 0 0 0 52 53 1 0 0 0 0 14 15 1 0 0 0 0 35 53 1 1 0 0 0 3 58 1 1 0 0 0 37 36 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 41 42 1 0 0 0 0 39 38 1 0 0 0 0 35 34 1 0 0 0 0 26 84 1 0 0 0 0 22 80 1 0 0 0 0 21 79 1 6 0 0 0 18 76 1 1 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 25 83 1 6 0 0 0 23 81 1 1 0 0 0 24 82 1 0 0 0 0 39 99 1 6 0 0 0 44104 1 1 0 0 0 45105 1 0 0 0 0 46106 1 6 0 0 0 47107 1 0 0 0 0 48108 1 1 0 0 0 49109 1 0 0 0 0 42101 1 0 0 0 0 42102 1 0 0 0 0 41100 1 6 0 0 0 43103 1 0 0 0 0 51111 1 0 0 0 0 51112 1 0 0 0 0 51113 1 0 0 0 0 50110 1 6 0 0 0 37 98 1 6 0 0 0 36 96 1 0 0 0 0 36 97 1 0 0 0 0 52114 1 0 0 0 0 52115 1 0 0 0 0 13 72 1 0 0 0 0 14 73 1 1 0 0 0 12 71 1 6 0 0 0 11 69 1 0 0 0 0 11 70 1 0 0 0 0 16 75 1 6 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 8 64 1 0 0 0 0 8 65 1 0 0 0 0 31 91 1 0 0 0 0 31 92 1 0 0 0 0 30 89 1 0 0 0 0 30 90 1 0 0 0 0 28 85 1 0 0 0 0 28 86 1 0 0 0 0 28 87 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 33 93 1 0 0 0 0 33 94 1 0 0 0 0 33 95 1 0 0 0 0 4 59 1 1 0 0 0 2 57 1 6 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 1 56 1 0 0 0 0 15 74 1 0 0 0 0 M END > <DATABASE_ID> NP0025667 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]7([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])OC([H])([H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] > <INCHI_IDENTIFIER> InChI=1S/C38H62O15/c1-15-13-49-38(11-24(15)50-35-32(47)30(45)29(44)25(12-39)51-35)16(2)26-23(53-38)10-20-18-6-5-17-9-21(40)28(43)33(37(17,4)19(18)7-8-36(20,26)3)52-34-31(46)27(42)22(41)14-48-34/h15-35,39-47H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-/m1/s1 > <INCHI_KEY> TVGMHKTUAKOVIA-JNVHPJJKSA-N > <FORMULA> C38H62O15 > <MOLECULAR_WEIGHT> 758.899 > <EXACT_MASS> 758.408871296 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 115 > <JCHEM_AVERAGE_POLARIZABILITY> 81.83663398247135 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 9 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4S,4'S,5R,7'S,8'R,9'S,12'S,13'S,14'S,15'R,16'S,18'R)-5,7',9',13'-tetramethyl-14'-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15',16'-dioloxy]oxane-3,4,5-triol > <ALOGPS_LOGP> -0.58 > <JCHEM_LOGP> -0.5512621259999992 > <ALOGPS_LOGS> -2.97 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 8 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 12.40660546938501 > <JCHEM_PKA_STRONGEST_ACIDIC> 11.902881624201802 > <JCHEM_PKA_STRONGEST_BASIC> -3.185548555837755 > <JCHEM_POLAR_SURFACE_AREA> 237.44999999999993 > <JCHEM_REFRACTIVITY> 181.85210000000004 > <JCHEM_ROTATABLE_BOND_COUNT> 5 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 8.06e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4S,4'S,5R,7'S,8'R,9'S,12'S,13'S,14'S,15'R,16'S,18'R)-5,7',9',13'-tetramethyl-14'-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15',16'-dioloxy]oxane-3,4,5-triol > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025667 (Hemeroside A)RDKit 3D 115122 0 0 0 0 0 0 0 0999 V2000 -2.8673 2.5133 2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 1.1594 1.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0878 0.7000 1.9785 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2674 -0.8182 2.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1003 -1.5279 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9532 -0.4257 1.4888 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2441 -0.6291 0.6887 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9799 -1.9036 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 -2.0553 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 -0.8232 0.5738 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7930 -0.7485 2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 0.4833 2.2629 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9964 0.5762 3.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 1.7582 1.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7080 2.9119 2.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4962 1.7152 0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6294 1.5381 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 2.5695 -0.5613 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5978 2.1614 -1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1621 2.3838 -2.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0548 3.8809 -3.1719 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9030 4.1223 -3.9917 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9465 4.6962 -1.8806 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4108 5.9974 -2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 3.9775 -0.8813 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9307 4.8188 0.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5247 0.5029 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2893 0.4465 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 0.6351 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3786 1.9496 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0189 2.0512 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 0.8143 1.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2505 0.7700 -0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.1705 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3811 -0.0173 1.8851 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6138 -0.1254 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 -1.3651 1.3474 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8262 -1.0825 1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1768 -1.2632 -0.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2801 -2.6675 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6759 -2.9663 -1.9154 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6405 -4.4905 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3271 -4.9700 -1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0728 -2.4003 -2.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.4900 -2.6170 -3.5485 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0488 -0.8896 -1.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.3723 -0.3482 -2.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5234 -0.5537 -0.5602 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3878 0.8747 -0.4636 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2932 -1.7558 2.8320 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5056 -2.4896 3.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 -0.5119 3.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 0.0836 3.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 2.7893 1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 2.5175 3.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1789 3.2915 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4871 1.2482 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8433 1.1538 2.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -1.0479 3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -2.3970 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -1.8836 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2589 -0.2740 2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9868 -0.7547 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 -1.9076 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -2.7831 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1566 -2.2533 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 -2.9453 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -0.9906 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 -1.6479 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9826 -0.7626 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6054 0.4142 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 -0.2433 3.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 1.8748 2.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 2.7216 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0035 2.6510 0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1669 2.5911 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9025 1.9310 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2171 1.8566 -3.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9224 4.2233 -3.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7298 5.0828 -3.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9379 4.8524 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 6.3638 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 3.9089 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7589 4.2321 1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 0.1785 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9632 1.4181 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 -0.2905 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3645 0.6783 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 2.0601 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 2.8117 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 2.9616 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 2.1678 2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -0.0504 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 0.6511 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 1.7058 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -0.1926 -0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2313 0.7765 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 -2.2243 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4024 -0.8217 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9303 -2.5411 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3243 -4.9713 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9016 -4.8057 -3.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0788 -4.5677 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8249 -2.8541 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7780 -3.5440 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4394 -0.3889 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6839 -0.6755 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2526 -0.8516 0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2636 1.2287 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -2.4340 2.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2969 -2.8451 4.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 -1.8406 3.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7551 -3.3611 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 -0.7589 4.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 0.2460 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 50 51 1 0 37 38 1 0 23 24 1 0 48 39 1 0 48 46 1 0 44 46 1 0 44 41 1 0 41 40 1 0 40 39 1 0 44 45 1 0 46 47 1 0 48 49 1 0 42 43 1 0 23 21 1 0 23 25 1 0 25 18 1 0 18 19 1 0 19 20 1 0 32 31 1 0 31 30 1 0 14 12 1 0 12 13 1 0 32 6 1 0 14 16 1 0 27 28 1 6 12 11 1 0 7 63 1 6 6 5 1 0 5 4 1 0 3 32 1 0 27 29 1 0 29 88 1 1 10 9 1 0 9 8 1 0 8 7 1 0 29 7 1 0 11 10 1 0 27 16 1 0 6 62 1 1 27 10 1 0 29 30 1 0 7 6 1 0 32 33 1 6 3 4 1 0 20 21 1 0 18 17 1 0 35 36 1 0 4 34 1 0 35 2 1 0 2 3 1 0 37 50 1 0 2 1 1 0 50 52 1 0 10 68 1 6 16 17 1 0 52 53 1 0 14 15 1 0 35 53 1 1 3 58 1 1 37 36 1 0 21 22 1 0 25 26 1 0 41 42 1 0 39 38 1 0 35 34 1 0 26 84 1 0 22 80 1 0 21 79 1 6 18 76 1 1 20 77 1 0 20 78 1 0 25 83 1 6 23 81 1 1 24 82 1 0 39 99 1 6 44104 1 1 45105 1 0 46106 1 6 47107 1 0 48108 1 1 49109 1 0 42101 1 0 42102 1 0 41100 1 6 43103 1 0 51111 1 0 51112 1 0 51113 1 0 50110 1 6 37 98 1 6 36 96 1 0 36 97 1 0 52114 1 0 52115 1 0 13 72 1 0 14 73 1 1 12 71 1 6 11 69 1 0 11 70 1 0 16 75 1 6 9 66 1 0 9 67 1 0 8 64 1 0 8 65 1 0 31 91 1 0 31 92 1 0 30 89 1 0 30 90 1 0 28 85 1 0 28 86 1 0 28 87 1 0 5 60 1 0 5 61 1 0 33 93 1 0 33 94 1 0 33 95 1 0 4 59 1 1 2 57 1 6 1 54 1 0 1 55 1 0 1 56 1 0 15 74 1 0 M END PDB for NP0025667 (Hemeroside A)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 -2.867 2.513 2.065 0.00 0.00 C+0 HETATM 2 C UNK 0 -2.467 1.159 1.492 0.00 0.00 C+0 HETATM 3 C UNK 0 -1.088 0.700 1.978 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.267 -0.818 2.198 0.00 0.00 C+0 HETATM 5 C UNK 0 -0.100 -1.528 1.510 0.00 0.00 C+0 HETATM 6 C UNK 0 0.953 -0.426 1.489 0.00 0.00 C+0 HETATM 7 C UNK 0 2.244 -0.629 0.689 0.00 0.00 C+0 HETATM 8 C UNK 0 2.980 -1.904 1.121 0.00 0.00 C+0 HETATM 9 C UNK 0 4.328 -2.055 0.422 0.00 0.00 C+0 HETATM 10 C UNK 0 5.238 -0.823 0.574 0.00 0.00 C+0 HETATM 11 C UNK 0 5.793 -0.749 2.016 0.00 0.00 C+0 HETATM 12 C UNK 0 6.659 0.483 2.263 0.00 0.00 C+0 HETATM 13 O UNK 0 6.996 0.576 3.653 0.00 0.00 O+0 HETATM 14 C UNK 0 5.904 1.758 1.880 0.00 0.00 C+0 HETATM 15 O UNK 0 6.708 2.912 2.174 0.00 0.00 O+0 HETATM 16 C UNK 0 5.496 1.715 0.398 0.00 0.00 C+0 HETATM 17 O UNK 0 6.629 1.538 -0.476 0.00 0.00 O+0 HETATM 18 C UNK 0 7.614 2.570 -0.561 0.00 0.00 C+0 HETATM 19 O UNK 0 8.598 2.161 -1.531 0.00 0.00 O+0 HETATM 20 C UNK 0 8.162 2.384 -2.872 0.00 0.00 C+0 HETATM 21 C UNK 0 8.055 3.881 -3.172 0.00 0.00 C+0 HETATM 22 O UNK 0 6.903 4.122 -3.992 0.00 0.00 O+0 HETATM 23 C UNK 0 7.947 4.696 -1.881 0.00 0.00 C+0 HETATM 24 O UNK 0 7.411 5.997 -2.184 0.00 0.00 O+0 HETATM 25 C UNK 0 7.039 3.978 -0.881 0.00 0.00 C+0 HETATM 26 O UNK 0 6.931 4.819 0.285 0.00 0.00 O+0 HETATM 27 C UNK 0 4.525 0.503 0.117 0.00 0.00 C+0 HETATM 28 C UNK 0 4.289 0.447 -1.421 0.00 0.00 C+0 HETATM 29 C UNK 0 3.147 0.635 0.875 0.00 0.00 C+0 HETATM 30 C UNK 0 2.379 1.950 0.569 0.00 0.00 C+0 HETATM 31 C UNK 0 1.019 2.051 1.286 0.00 0.00 C+0 HETATM 32 C UNK 0 0.144 0.814 1.033 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.251 0.770 -0.465 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.542 -1.171 1.668 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.381 -0.017 1.885 0.00 0.00 C+0 HETATM 36 C UNK 0 -4.614 -0.125 0.995 0.00 0.00 C+0 HETATM 37 C UNK 0 -5.450 -1.365 1.347 0.00 0.00 C+0 HETATM 38 O UNK 0 -6.826 -1.083 1.063 0.00 0.00 O+0 HETATM 39 C UNK 0 -7.177 -1.263 -0.313 0.00 0.00 C+0 HETATM 40 O UNK 0 -7.280 -2.668 -0.568 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.676 -2.966 -1.915 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.641 -4.490 -2.061 0.00 0.00 C+0 HETATM 43 O UNK 0 -6.327 -4.970 -1.776 0.00 0.00 O+0 HETATM 44 C UNK 0 -9.073 -2.400 -2.197 0.00 0.00 C+0 HETATM 45 O UNK 0 -9.490 -2.617 -3.549 0.00 0.00 O+0 HETATM 46 C UNK 0 -9.049 -0.890 -1.955 0.00 0.00 C+0 HETATM 47 O UNK 0 -10.372 -0.348 -2.106 0.00 0.00 O+0 HETATM 48 C UNK 0 -8.523 -0.554 -0.560 0.00 0.00 C+0 HETATM 49 O UNK 0 -8.388 0.875 -0.464 0.00 0.00 O+0 HETATM 50 C UNK 0 -5.293 -1.756 2.832 0.00 0.00 C+0 HETATM 51 C UNK 0 -6.506 -2.490 3.401 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.961 -0.512 3.650 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.720 0.084 3.270 0.00 0.00 O+0 HETATM 54 H UNK 0 -3.876 2.789 1.742 0.00 0.00 H+0 HETATM 55 H UNK 0 -2.849 2.518 3.159 0.00 0.00 H+0 HETATM 56 H UNK 0 -2.179 3.292 1.719 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.487 1.248 0.403 0.00 0.00 H+0 HETATM 58 H UNK 0 -0.843 1.154 2.949 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.263 -1.048 3.272 0.00 0.00 H+0 HETATM 60 H UNK 0 0.225 -2.397 2.091 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.365 -1.884 0.509 0.00 0.00 H+0 HETATM 62 H UNK 0 1.259 -0.274 2.538 0.00 0.00 H+0 HETATM 63 H UNK 0 1.987 -0.755 -0.367 0.00 0.00 H+0 HETATM 64 H UNK 0 3.120 -1.908 2.208 0.00 0.00 H+0 HETATM 65 H UNK 0 2.368 -2.783 0.889 0.00 0.00 H+0 HETATM 66 H UNK 0 4.157 -2.253 -0.643 0.00 0.00 H+0 HETATM 67 H UNK 0 4.837 -2.945 0.812 0.00 0.00 H+0 HETATM 68 H UNK 0 6.106 -0.991 -0.080 0.00 0.00 H+0 HETATM 69 H UNK 0 6.385 -1.648 2.231 0.00 0.00 H+0 HETATM 70 H UNK 0 4.983 -0.763 2.754 0.00 0.00 H+0 HETATM 71 H UNK 0 7.605 0.414 1.715 0.00 0.00 H+0 HETATM 72 H UNK 0 7.469 -0.243 3.887 0.00 0.00 H+0 HETATM 73 H UNK 0 5.022 1.875 2.519 0.00 0.00 H+0 HETATM 74 H UNK 0 7.073 2.722 3.067 0.00 0.00 H+0 HETATM 75 H UNK 0 5.003 2.651 0.123 0.00 0.00 H+0 HETATM 76 H UNK 0 8.167 2.591 0.381 0.00 0.00 H+0 HETATM 77 H UNK 0 8.902 1.931 -3.540 0.00 0.00 H+0 HETATM 78 H UNK 0 7.217 1.857 -3.051 0.00 0.00 H+0 HETATM 79 H UNK 0 8.922 4.223 -3.747 0.00 0.00 H+0 HETATM 80 H UNK 0 6.730 5.083 -3.891 0.00 0.00 H+0 HETATM 81 H UNK 0 8.938 4.852 -1.438 0.00 0.00 H+0 HETATM 82 H UNK 0 7.158 6.364 -1.310 0.00 0.00 H+0 HETATM 83 H UNK 0 6.027 3.909 -1.296 0.00 0.00 H+0 HETATM 84 H UNK 0 6.759 4.232 1.057 0.00 0.00 H+0 HETATM 85 H UNK 0 5.206 0.179 -1.959 0.00 0.00 H+0 HETATM 86 H UNK 0 3.963 1.418 -1.808 0.00 0.00 H+0 HETATM 87 H UNK 0 3.539 -0.291 -1.714 0.00 0.00 H+0 HETATM 88 H UNK 0 3.365 0.678 1.950 0.00 0.00 H+0 HETATM 89 H UNK 0 2.225 2.060 -0.509 0.00 0.00 H+0 HETATM 90 H UNK 0 2.976 2.812 0.884 0.00 0.00 H+0 HETATM 91 H UNK 0 0.500 2.962 0.963 0.00 0.00 H+0 HETATM 92 H UNK 0 1.204 2.168 2.362 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.939 -0.050 -0.691 0.00 0.00 H+0 HETATM 94 H UNK 0 0.607 0.651 -1.132 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.736 1.706 -0.765 0.00 0.00 H+0 HETATM 96 H UNK 0 -4.323 -0.193 -0.061 0.00 0.00 H+0 HETATM 97 H UNK 0 -5.231 0.777 1.095 0.00 0.00 H+0 HETATM 98 H UNK 0 -5.123 -2.224 0.746 0.00 0.00 H+0 HETATM 99 H UNK 0 -6.402 -0.822 -0.953 0.00 0.00 H+0 HETATM 100 H UNK 0 -6.930 -2.541 -2.600 0.00 0.00 H+0 HETATM 101 H UNK 0 -8.324 -4.971 -1.354 0.00 0.00 H+0 HETATM 102 H UNK 0 -7.902 -4.806 -3.075 0.00 0.00 H+0 HETATM 103 H UNK 0 -6.079 -4.568 -0.920 0.00 0.00 H+0 HETATM 104 H UNK 0 -9.825 -2.854 -1.539 0.00 0.00 H+0 HETATM 105 H UNK 0 -9.778 -3.544 -3.633 0.00 0.00 H+0 HETATM 106 H UNK 0 -8.439 -0.389 -2.718 0.00 0.00 H+0 HETATM 107 H UNK 0 -10.684 -0.676 -2.973 0.00 0.00 H+0 HETATM 108 H UNK 0 -9.253 -0.852 0.203 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.264 1.229 -0.716 0.00 0.00 H+0 HETATM 110 H UNK 0 -4.432 -2.434 2.904 0.00 0.00 H+0 HETATM 111 H UNK 0 -6.297 -2.845 4.415 0.00 0.00 H+0 HETATM 112 H UNK 0 -7.386 -1.841 3.453 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.755 -3.361 2.786 0.00 0.00 H+0 HETATM 114 H UNK 0 -4.882 -0.759 4.714 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.749 0.246 3.557 0.00 0.00 H+0 CONECT 1 2 54 55 56 CONECT 2 35 3 1 57 CONECT 3 32 4 2 58 CONECT 4 5 3 34 59 CONECT 5 6 4 60 61 CONECT 6 32 5 62 7 CONECT 7 63 8 29 6 CONECT 8 9 7 64 65 CONECT 9 10 8 66 67 CONECT 10 9 11 27 68 CONECT 11 12 10 69 70 CONECT 12 14 13 11 71 CONECT 13 12 72 CONECT 14 12 16 15 73 CONECT 15 14 74 CONECT 16 14 27 17 75 CONECT 17 18 16 CONECT 18 25 19 17 76 CONECT 19 18 20 CONECT 20 19 21 77 78 CONECT 21 23 20 22 79 CONECT 22 21 80 CONECT 23 24 21 25 81 CONECT 24 23 82 CONECT 25 23 18 26 83 CONECT 26 25 84 CONECT 27 28 29 16 10 CONECT 28 27 85 86 87 CONECT 29 27 88 7 30 CONECT 30 31 29 89 90 CONECT 31 32 30 91 92 CONECT 32 31 6 3 33 CONECT 33 32 93 94 95 CONECT 34 4 35 CONECT 35 36 2 53 34 CONECT 36 35 37 96 97 CONECT 37 38 50 36 98 CONECT 38 37 39 CONECT 39 48 40 38 99 CONECT 40 41 39 CONECT 41 44 40 42 100 CONECT 42 43 41 101 102 CONECT 43 42 103 CONECT 44 46 41 45 104 CONECT 45 44 105 CONECT 46 48 44 47 106 CONECT 47 46 107 CONECT 48 39 46 49 108 CONECT 49 48 109 CONECT 50 51 37 52 110 CONECT 51 50 111 112 113 CONECT 52 50 53 114 115 CONECT 53 52 35 CONECT 54 1 CONECT 55 1 CONECT 56 1 CONECT 57 2 CONECT 58 3 CONECT 59 4 CONECT 60 5 CONECT 61 5 CONECT 62 6 CONECT 63 7 CONECT 64 8 CONECT 65 8 CONECT 66 9 CONECT 67 9 CONECT 68 10 CONECT 69 11 CONECT 70 11 CONECT 71 12 CONECT 72 13 CONECT 73 14 CONECT 74 15 CONECT 75 16 CONECT 76 18 CONECT 77 20 CONECT 78 20 CONECT 79 21 CONECT 80 22 CONECT 81 23 CONECT 82 24 CONECT 83 25 CONECT 84 26 CONECT 85 28 CONECT 86 28 CONECT 87 28 CONECT 88 29 CONECT 89 30 CONECT 90 30 CONECT 91 31 CONECT 92 31 CONECT 93 33 CONECT 94 33 CONECT 95 33 CONECT 96 36 CONECT 97 36 CONECT 98 37 CONECT 99 39 CONECT 100 41 CONECT 101 42 CONECT 102 42 CONECT 103 43 CONECT 104 44 CONECT 105 45 CONECT 106 46 CONECT 107 47 CONECT 108 48 CONECT 109 49 CONECT 110 50 CONECT 111 51 CONECT 112 51 CONECT 113 51 CONECT 114 52 CONECT 115 52 MASTER 0 0 0 0 0 0 0 0 115 0 244 0 END SMILES for NP0025667 (Hemeroside A)[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]7([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])OC([H])([H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] INCHI for NP0025667 (Hemeroside A)InChI=1S/C38H62O15/c1-15-13-49-38(11-24(15)50-35-32(47)30(45)29(44)25(12-39)51-35)16(2)26-23(53-38)10-20-18-6-5-17-9-21(40)28(43)33(37(17,4)19(18)7-8-36(20,26)3)52-34-31(46)27(42)22(41)14-48-34/h15-35,39-47H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-/m1/s1 3D Structure for NP0025667 (Hemeroside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C38H62O15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 758.8990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 758.40887 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4S,4'S,5R,7'S,8'R,9'S,12'S,13'S,14'S,15'R,16'S,18'R)-5,7',9',13'-tetramethyl-14'-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15',16'-dioloxy]oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(1'S,2R,2'S,4S,4'S,5R,7'S,8'R,9'S,12'S,13'S,14'S,15'R,16'S,18'R)-5,7',9',13'-tetramethyl-14'-{[(2R,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15',16'-dioloxy]oxane-3,4,5-triol | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C([H])([H])[C@]3(O[C@@]4([H])C([H])([H])[C@@]5([H])[C@]6([H])C([H])([H])C([H])([H])[C@]7([H])C([H])([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[C@@]8([H])OC([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]8([H])O[H])[C@]7(C([H])([H])[H])[C@@]6([H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]3([H])C([H])([H])[H])OC([H])([H])[C@@]2([H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C38H62O15/c1-15-13-49-38(11-24(15)50-35-32(47)30(45)29(44)25(12-39)51-35)16(2)26-23(53-38)10-20-18-6-5-17-9-21(40)28(43)33(37(17,4)19(18)7-8-36(20,26)3)52-34-31(46)27(42)22(41)14-48-34/h15-35,39-47H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21+,22-,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | TVGMHKTUAKOVIA-JNVHPJJKSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Species of Origin |
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Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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