Showing NP-Card for 3'-sinapoyl-6-feruloylsucrose (NP0025810)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:50:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:58 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025810 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | 3'-sinapoyl-6-feruloylsucrose | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | 3'-sinapoyl-6-feruloylsucrose is found in Ruta graveolens. It was first documented in 2001 (Chen, C.-C., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025810 (3'-sinapoyl-6-feruloylsucrose)Mrv1652306192119503D 91 94 0 0 0 0 999 V2000 -0.5203 6.7232 -3.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 5.9452 -4.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 4.6144 -4.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 3.9575 -3.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.5848 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 1.8317 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 2.3171 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 1.5120 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.9394 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.2843 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.5964 1.2648 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7515 -1.9921 0.9502 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5764 -2.7011 2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -3.9943 2.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2854 -3.9163 1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -3.6884 2.2722 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6082 -3.5920 1.2785 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4244 -2.5713 0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -4.8300 3.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -4.3538 4.3913 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2067 -4.8164 5.4955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6676 -4.4029 6.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -2.8224 4.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6136 -2.4588 3.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -2.4889 3.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4407 -1.2237 2.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -0.1574 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -0.1683 4.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 1.0093 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 2.1457 2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 3.3292 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 4.1038 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 5.2356 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 6.0576 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 5.6008 2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 5.6011 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 6.7195 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 4.8463 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 5.2938 -0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 4.3654 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 3.7164 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -4.8785 1.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3285 -6.1744 0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -4.2028 -0.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1046 -4.9520 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -2.7769 -0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7642 -2.1529 -1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.8763 -4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 2.5245 -5.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.8821 -5.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 4.5007 -6.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 6.7324 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 6.3715 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 7.7532 -3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 4.4971 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 0.7944 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 3.3310 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.6509 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -0.1995 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -1.8496 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 -4.4682 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -3.4374 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -4.5408 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -2.7268 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -4.8147 4.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -5.9091 5.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -4.4174 5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.7908 7.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 -2.3197 5.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.4854 3.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -2.5157 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 0.8695 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 2.2080 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 3.7904 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 6.3124 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 4.6210 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 5.5842 3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 7.1057 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 3.4262 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 4.8072 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 4.1879 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 3.1368 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 -5.0382 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -6.0414 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -4.1970 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -5.8906 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -2.8235 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -2.7919 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 0.8115 -4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 1.9779 -6.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 5.4345 -6.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 27 26 1 0 0 0 0 7 8 1 0 0 0 0 48 49 2 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 49 50 1 0 0 0 0 27 28 2 0 0 0 0 50 3 2 0 0 0 0 42 14 1 0 0 0 0 42 44 1 0 0 0 0 46 44 1 0 0 0 0 46 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 46 47 1 0 0 0 0 44 45 1 0 0 0 0 42 43 1 0 0 0 0 11 10 1 0 0 0 0 29 27 1 0 0 0 0 21 22 1 0 0 0 0 3 4 1 0 0 0 0 50 51 1 0 0 0 0 4 5 2 0 0 0 0 3 2 1 0 0 0 0 30 29 2 0 0 0 0 2 1 1 0 0 0 0 5 6 1 0 0 0 0 30 31 1 0 0 0 0 5 48 1 0 0 0 0 32 31 2 0 0 0 0 23 25 1 0 0 0 0 31 41 1 0 0 0 0 16 25 1 0 0 0 0 41 38 2 0 0 0 0 16 19 1 0 0 0 0 38 36 1 0 0 0 0 19 20 1 0 0 0 0 36 33 2 0 0 0 0 33 32 1 0 0 0 0 20 23 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 36 37 1 0 0 0 0 23 24 1 0 0 0 0 38 39 1 0 0 0 0 25 26 1 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 16 15 1 6 0 0 0 39 40 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 30 73 1 0 0 0 0 29 72 1 0 0 0 0 48 89 1 0 0 0 0 49 90 1 0 0 0 0 4 55 1 0 0 0 0 6 56 1 0 0 0 0 7 57 1 0 0 0 0 23 69 1 1 0 0 0 25 71 1 1 0 0 0 20 65 1 1 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 24 70 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 14 61 1 1 0 0 0 46 87 1 1 0 0 0 47 88 1 0 0 0 0 44 85 1 6 0 0 0 45 86 1 0 0 0 0 42 83 1 1 0 0 0 43 84 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 6 0 0 0 22 68 1 0 0 0 0 51 91 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 32 74 1 0 0 0 0 41 82 1 0 0 0 0 18 64 1 0 0 0 0 37 78 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END 3D MOL for NP0025810 (3'-sinapoyl-6-feruloylsucrose)RDKit 3D 91 94 0 0 0 0 0 0 0 0999 V2000 -0.5203 6.7232 -3.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 5.9452 -4.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 4.6144 -4.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 3.9575 -3.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.5848 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 1.8317 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 2.3171 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 1.5120 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.9394 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.2843 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.5964 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 -1.9921 0.9502 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5764 -2.7011 2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -3.9943 2.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2854 -3.9163 1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -3.6884 2.2722 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6082 -3.5920 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -2.5713 0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -4.8300 3.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -4.3538 4.3913 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2067 -4.8164 5.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -4.4029 6.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -2.8224 4.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6136 -2.4588 3.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -2.4889 3.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4407 -1.2237 2.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -0.1574 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -0.1683 4.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 1.0093 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 2.1457 2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 3.3292 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 4.1038 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 5.2356 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 6.0576 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 5.6008 2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 5.6011 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 6.7195 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 4.8463 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 5.2938 -0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 4.3654 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 3.7164 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -4.8785 1.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3285 -6.1744 0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -4.2028 -0.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1046 -4.9520 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -2.7769 -0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7642 -2.1529 -1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.8763 -4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 2.5245 -5.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.8821 -5.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 4.5007 -6.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 6.7324 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 6.3715 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 7.7532 -3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 4.4971 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 0.7944 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 3.3310 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.6509 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -0.1995 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -1.8496 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 -4.4682 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -3.4374 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -4.5408 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -2.7268 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -4.8147 4.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -5.9091 5.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -4.4174 5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.7908 7.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 -2.3197 5.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.4854 3.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -2.5157 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 0.8695 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 2.2080 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 3.7904 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 6.3124 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 4.6210 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 5.5842 3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 7.1057 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 3.4262 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 4.8072 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 4.1879 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 3.1368 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 -5.0382 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -6.0414 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -4.1970 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -5.8906 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -2.8235 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -2.7919 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 0.8115 -4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 1.9779 -6.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 5.4345 -6.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 27 26 1 0 7 8 1 0 48 49 2 0 8 10 1 0 8 9 2 0 49 50 1 0 27 28 2 0 50 3 2 0 42 14 1 0 42 44 1 0 46 44 1 0 46 12 1 0 12 13 1 0 13 14 1 0 46 47 1 0 44 45 1 0 42 43 1 0 11 10 1 0 29 27 1 0 21 22 1 0 3 4 1 0 50 51 1 0 4 5 2 0 3 2 1 0 30 29 2 0 2 1 1 0 5 6 1 0 30 31 1 0 5 48 1 0 32 31 2 0 23 25 1 0 31 41 1 0 16 25 1 0 41 38 2 0 16 19 1 0 38 36 1 0 19 20 1 0 36 33 2 0 33 32 1 0 20 23 1 0 17 18 1 0 20 21 1 0 36 37 1 0 23 24 1 0 38 39 1 0 25 26 1 0 33 34 1 0 16 17 1 0 34 35 1 0 16 15 1 6 39 40 1 0 12 11 1 0 14 15 1 0 30 73 1 0 29 72 1 0 48 89 1 0 49 90 1 0 4 55 1 0 6 56 1 0 7 57 1 0 23 69 1 1 25 71 1 1 20 65 1 1 21 66 1 0 21 67 1 0 24 70 1 0 17 62 1 0 17 63 1 0 14 61 1 1 46 87 1 1 47 88 1 0 44 85 1 6 45 86 1 0 42 83 1 1 43 84 1 0 11 58 1 0 11 59 1 0 12 60 1 6 22 68 1 0 51 91 1 0 1 52 1 0 1 53 1 0 1 54 1 0 32 74 1 0 41 82 1 0 18 64 1 0 37 78 1 0 35 75 1 0 35 76 1 0 35 77 1 0 40 79 1 0 40 80 1 0 40 81 1 0 M END 3D SDF for NP0025810 (3'-sinapoyl-6-feruloylsucrose)Mrv1652306192119503D 91 94 0 0 0 0 999 V2000 -0.5203 6.7232 -3.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 5.9452 -4.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 4.6144 -4.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 3.9575 -3.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.5848 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 1.8317 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 2.3171 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 1.5120 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.9394 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.2843 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.5964 1.2648 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7515 -1.9921 0.9502 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5764 -2.7011 2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -3.9943 2.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2854 -3.9163 1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -3.6884 2.2722 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6082 -3.5920 1.2785 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4244 -2.5713 0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -4.8300 3.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -4.3538 4.3913 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2067 -4.8164 5.4955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6676 -4.4029 6.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -2.8224 4.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6136 -2.4588 3.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -2.4889 3.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4407 -1.2237 2.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -0.1574 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -0.1683 4.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 1.0093 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 2.1457 2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 3.3292 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 4.1038 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 5.2356 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 6.0576 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 5.6008 2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 5.6011 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 6.7195 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 4.8463 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 5.2938 -0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 4.3654 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 3.7164 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -4.8785 1.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3285 -6.1744 0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -4.2028 -0.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1046 -4.9520 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -2.7769 -0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7642 -2.1529 -1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.8763 -4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 2.5245 -5.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.8821 -5.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 4.5007 -6.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0.0499 2.2080 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 3.7904 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 6.3124 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 4.6210 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 5.5842 3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 7.1057 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 3.4262 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 4.8072 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 4.1879 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 3.1368 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 -5.0382 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -6.0414 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -4.1970 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -5.8906 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -2.8235 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -2.7919 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 0.8115 -4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 1.9779 -6.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 5.4345 -6.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 0 0 0 27 26 1 0 0 0 0 7 8 1 0 0 0 0 48 49 2 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 49 50 1 0 0 0 0 27 28 2 0 0 0 0 50 3 2 0 0 0 0 42 14 1 0 0 0 0 42 44 1 0 0 0 0 46 44 1 0 0 0 0 46 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 46 47 1 0 0 0 0 44 45 1 0 0 0 0 42 43 1 0 0 0 0 11 10 1 0 0 0 0 29 27 1 0 0 0 0 21 22 1 0 0 0 0 3 4 1 0 0 0 0 50 51 1 0 0 0 0 4 5 2 0 0 0 0 3 2 1 0 0 0 0 30 29 2 0 0 0 0 2 1 1 0 0 0 0 5 6 1 0 0 0 0 30 31 1 0 0 0 0 5 48 1 0 0 0 0 32 31 2 0 0 0 0 23 25 1 0 0 0 0 31 41 1 0 0 0 0 16 25 1 0 0 0 0 41 38 2 0 0 0 0 16 19 1 0 0 0 0 38 36 1 0 0 0 0 19 20 1 0 0 0 0 36 33 2 0 0 0 0 33 32 1 0 0 0 0 20 23 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 36 37 1 0 0 0 0 23 24 1 0 0 0 0 38 39 1 0 0 0 0 25 26 1 0 0 0 0 33 34 1 0 0 0 0 16 17 1 0 0 0 0 34 35 1 0 0 0 0 16 15 1 6 0 0 0 39 40 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 30 73 1 0 0 0 0 29 72 1 0 0 0 0 48 89 1 0 0 0 0 49 90 1 0 0 0 0 4 55 1 0 0 0 0 6 56 1 0 0 0 0 7 57 1 0 0 0 0 23 69 1 1 0 0 0 25 71 1 1 0 0 0 20 65 1 1 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 24 70 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 14 61 1 1 0 0 0 46 87 1 1 0 0 0 47 88 1 0 0 0 0 44 85 1 6 0 0 0 45 86 1 0 0 0 0 42 83 1 1 0 0 0 43 84 1 0 0 0 0 11 58 1 0 0 0 0 11 59 1 0 0 0 0 12 60 1 6 0 0 0 22 68 1 0 0 0 0 51 91 1 0 0 0 0 1 52 1 0 0 0 0 1 53 1 0 0 0 0 1 54 1 0 0 0 0 32 74 1 0 0 0 0 41 82 1 0 0 0 0 18 64 1 0 0 0 0 37 78 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 35 77 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 40 81 1 0 0 0 0 M END > <DATABASE_ID> NP0025810 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@]([H])(O[C@@]3(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]3([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C3[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/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-8-24(37)47-14-23-27(40)29(42)30(43)32(48-23)51-33(15-35)31(28(41)22(13-34)50-33)49-25(38)9-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-5+,9-6+/t22-,23-,27-,28-,29+,30-,31-,32-,33+/m1/s1 > <INCHI_KEY> WERMVJDMIWCEOV-GHJNVLLLSA-N > <FORMULA> C33H40O18 > <MOLECULAR_WEIGHT> 724.665 > <EXACT_MASS> 724.221464448 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_ATOM_COUNT> 91 > <JCHEM_AVERAGE_POLARIZABILITY> 70.37158843852596 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 1.07 > <JCHEM_LOGP> 0.45880203199999947 > <ALOGPS_LOGS> -3.19 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 9.96680020665947 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.186576490585079 > <JCHEM_PKA_STRONGEST_BASIC> -2.9814532563443565 > <JCHEM_POLAR_SURFACE_AREA> 269.81999999999994 > <JCHEM_REFRACTIVITY> 171.2609 > <JCHEM_ROTATABLE_BOND_COUNT> 16 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 4.68e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025810 (3'-sinapoyl-6-feruloylsucrose)RDKit 3D 91 94 0 0 0 0 0 0 0 0999 V2000 -0.5203 6.7232 -3.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 5.9452 -4.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9383 4.6144 -4.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 3.9575 -3.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4642 2.5848 -3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 1.8317 -2.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3164 2.3171 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5941 1.5120 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 1.9394 1.1899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.2843 0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3145 -0.5964 1.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7515 -1.9921 0.9502 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5764 -2.7011 2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 -3.9943 2.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2854 -3.9163 1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -3.6884 2.2722 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6082 -3.5920 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -2.5713 0.2931 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -4.8300 3.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -4.3538 4.3913 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2067 -4.8164 5.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6676 -4.4029 6.7717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -2.8224 4.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6136 -2.4588 3.9017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2723 -2.4889 3.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4407 -1.2237 2.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -0.1574 3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 -0.1683 4.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 1.0093 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 2.1457 2.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 3.3292 2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 4.1038 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 5.2356 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 6.0576 1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 5.6008 2.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 5.6011 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 6.7195 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 4.8463 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 5.2938 -0.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 4.3654 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 3.7164 0.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -4.8785 1.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3285 -6.1744 0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 -4.2028 -0.1951 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1046 -4.9520 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 -2.7769 -0.0048 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7642 -2.1529 -1.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.8763 -4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 2.5245 -5.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.8821 -5.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 4.5007 -6.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 6.7324 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3193 6.3715 -2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 7.7532 -3.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 4.4971 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 0.7944 -2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 3.3310 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 -0.6509 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -0.1995 2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -1.8496 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 -4.4682 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -3.4374 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -4.5408 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -2.7268 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -4.8147 4.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -5.9091 5.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 -4.4174 5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0717 -4.7908 7.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1036 -2.3197 5.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -1.4854 3.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -2.5157 3.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3142 0.8695 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 2.2080 3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 3.7904 3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1893 6.3124 2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 4.6210 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 5.5842 3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 7.1057 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 3.4262 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8673 4.8072 -2.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 4.1879 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 3.1368 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 -5.0382 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 -6.0414 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -4.1970 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 -5.8906 -0.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -2.8235 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -2.7919 -1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7375 0.8115 -4.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 1.9779 -6.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 5.4345 -6.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 2 0 27 26 1 0 7 8 1 0 48 49 2 0 8 10 1 0 8 9 2 0 49 50 1 0 27 28 2 0 50 3 2 0 42 14 1 0 42 44 1 0 46 44 1 0 46 12 1 0 12 13 1 0 13 14 1 0 46 47 1 0 44 45 1 0 42 43 1 0 11 10 1 0 29 27 1 0 21 22 1 0 3 4 1 0 50 51 1 0 4 5 2 0 3 2 1 0 30 29 2 0 2 1 1 0 5 6 1 0 30 31 1 0 5 48 1 0 32 31 2 0 23 25 1 0 31 41 1 0 16 25 1 0 41 38 2 0 16 19 1 0 38 36 1 0 19 20 1 0 36 33 2 0 33 32 1 0 20 23 1 0 17 18 1 0 20 21 1 0 36 37 1 0 23 24 1 0 38 39 1 0 25 26 1 0 33 34 1 0 16 17 1 0 34 35 1 0 16 15 1 6 39 40 1 0 12 11 1 0 14 15 1 0 30 73 1 0 29 72 1 0 48 89 1 0 49 90 1 0 4 55 1 0 6 56 1 0 7 57 1 0 23 69 1 1 25 71 1 1 20 65 1 1 21 66 1 0 21 67 1 0 24 70 1 0 17 62 1 0 17 63 1 0 14 61 1 1 46 87 1 1 47 88 1 0 44 85 1 6 45 86 1 0 42 83 1 1 43 84 1 0 11 58 1 0 11 59 1 0 12 60 1 6 22 68 1 0 51 91 1 0 1 52 1 0 1 53 1 0 1 54 1 0 32 74 1 0 41 82 1 0 18 64 1 0 37 78 1 0 35 75 1 0 35 76 1 0 35 77 1 0 40 79 1 0 40 80 1 0 40 81 1 0 M END PDB for NP0025810 (3'-sinapoyl-6-feruloylsucrose)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 -0.520 6.723 -3.503 0.00 0.00 C+0 HETATM 2 O UNK 0 -0.650 5.945 -4.688 0.00 0.00 O+0 HETATM 3 C UNK 0 -0.938 4.614 -4.520 0.00 0.00 C+0 HETATM 4 C UNK 0 -1.159 3.958 -3.306 0.00 0.00 C+0 HETATM 5 C UNK 0 -1.464 2.585 -3.287 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.693 1.832 -2.044 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.316 2.317 -0.958 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.594 1.512 0.253 0.00 0.00 C+0 HETATM 9 O UNK 0 -3.252 1.939 1.190 0.00 0.00 O+0 HETATM 10 O UNK 0 -2.033 0.284 0.170 0.00 0.00 O+0 HETATM 11 C UNK 0 -2.314 -0.596 1.265 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.752 -1.992 0.950 0.00 0.00 C+0 HETATM 13 O UNK 0 -1.576 -2.701 2.191 0.00 0.00 O+0 HETATM 14 C UNK 0 -0.994 -3.994 2.029 0.00 0.00 C+0 HETATM 15 O UNK 0 0.285 -3.916 1.406 0.00 0.00 O+0 HETATM 16 C UNK 0 1.415 -3.688 2.272 0.00 0.00 C+0 HETATM 17 C UNK 0 2.608 -3.592 1.278 0.00 0.00 C+0 HETATM 18 O UNK 0 2.424 -2.571 0.293 0.00 0.00 O+0 HETATM 19 O UNK 0 1.634 -4.830 3.122 0.00 0.00 O+0 HETATM 20 C UNK 0 2.163 -4.354 4.391 0.00 0.00 C+0 HETATM 21 C UNK 0 1.207 -4.816 5.495 0.00 0.00 C+0 HETATM 22 O UNK 0 1.668 -4.403 6.772 0.00 0.00 O+0 HETATM 23 C UNK 0 2.292 -2.822 4.311 0.00 0.00 C+0 HETATM 24 O UNK 0 3.614 -2.459 3.902 0.00 0.00 O+0 HETATM 25 C UNK 0 1.272 -2.489 3.232 0.00 0.00 C+0 HETATM 26 O UNK 0 1.441 -1.224 2.590 0.00 0.00 O+0 HETATM 27 C UNK 0 1.040 -0.157 3.319 0.00 0.00 C+0 HETATM 28 O UNK 0 0.730 -0.168 4.497 0.00 0.00 O+0 HETATM 29 C UNK 0 0.974 1.009 2.419 0.00 0.00 C+0 HETATM 30 C UNK 0 0.416 2.146 2.862 0.00 0.00 C+0 HETATM 31 C UNK 0 0.173 3.329 2.024 0.00 0.00 C+0 HETATM 32 C UNK 0 -0.967 4.104 2.298 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.252 5.236 1.538 0.00 0.00 C+0 HETATM 34 O UNK 0 -2.340 6.058 1.690 0.00 0.00 O+0 HETATM 35 C UNK 0 -3.360 5.601 2.575 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.375 5.601 0.510 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.667 6.720 -0.235 0.00 0.00 O+0 HETATM 38 C UNK 0 0.766 4.846 0.216 0.00 0.00 C+0 HETATM 39 O UNK 0 1.547 5.294 -0.816 0.00 0.00 O+0 HETATM 40 C UNK 0 2.465 4.365 -1.378 0.00 0.00 C+0 HETATM 41 C UNK 0 1.040 3.716 0.991 0.00 0.00 C+0 HETATM 42 C UNK 0 -1.902 -4.878 1.154 0.00 0.00 C+0 HETATM 43 O UNK 0 -1.329 -6.174 0.923 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.145 -4.203 -0.195 0.00 0.00 C+0 HETATM 45 O UNK 0 -3.105 -4.952 -0.960 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.670 -2.777 -0.005 0.00 0.00 C+0 HETATM 47 O UNK 0 -2.764 -2.153 -1.287 0.00 0.00 O+0 HETATM 48 C UNK 0 -1.513 1.876 -4.499 0.00 0.00 C+0 HETATM 49 C UNK 0 -1.290 2.525 -5.713 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.010 3.882 -5.710 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.798 4.501 -6.913 0.00 0.00 O+0 HETATM 52 H UNK 0 -1.455 6.732 -2.933 0.00 0.00 H+0 HETATM 53 H UNK 0 0.319 6.372 -2.899 0.00 0.00 H+0 HETATM 54 H UNK 0 -0.305 7.753 -3.803 0.00 0.00 H+0 HETATM 55 H UNK 0 -1.090 4.497 -2.367 0.00 0.00 H+0 HETATM 56 H UNK 0 -1.363 0.794 -2.070 0.00 0.00 H+0 HETATM 57 H UNK 0 -2.697 3.331 -0.914 0.00 0.00 H+0 HETATM 58 H UNK 0 -3.395 -0.651 1.448 0.00 0.00 H+0 HETATM 59 H UNK 0 -1.841 -0.200 2.170 0.00 0.00 H+0 HETATM 60 H UNK 0 -0.772 -1.850 0.475 0.00 0.00 H+0 HETATM 61 H UNK 0 -0.903 -4.468 3.012 0.00 0.00 H+0 HETATM 62 H UNK 0 3.571 -3.437 1.768 0.00 0.00 H+0 HETATM 63 H UNK 0 2.700 -4.541 0.735 0.00 0.00 H+0 HETATM 64 H UNK 0 1.541 -2.727 -0.088 0.00 0.00 H+0 HETATM 65 H UNK 0 3.146 -4.815 4.541 0.00 0.00 H+0 HETATM 66 H UNK 0 1.127 -5.909 5.484 0.00 0.00 H+0 HETATM 67 H UNK 0 0.199 -4.417 5.337 0.00 0.00 H+0 HETATM 68 H UNK 0 1.072 -4.791 7.437 0.00 0.00 H+0 HETATM 69 H UNK 0 2.104 -2.320 5.263 0.00 0.00 H+0 HETATM 70 H UNK 0 3.645 -1.485 3.862 0.00 0.00 H+0 HETATM 71 H UNK 0 0.283 -2.516 3.703 0.00 0.00 H+0 HETATM 72 H UNK 0 1.314 0.870 1.400 0.00 0.00 H+0 HETATM 73 H UNK 0 0.050 2.208 3.886 0.00 0.00 H+0 HETATM 74 H UNK 0 -1.631 3.790 3.098 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.189 6.312 2.521 0.00 0.00 H+0 HETATM 76 H UNK 0 -3.741 4.621 2.270 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.002 5.584 3.609 0.00 0.00 H+0 HETATM 78 H UNK 0 -1.456 7.106 0.193 0.00 0.00 H+0 HETATM 79 H UNK 0 1.971 3.426 -1.650 0.00 0.00 H+0 HETATM 80 H UNK 0 2.867 4.807 -2.295 0.00 0.00 H+0 HETATM 81 H UNK 0 3.304 4.188 -0.698 0.00 0.00 H+0 HETATM 82 H UNK 0 1.940 3.137 0.812 0.00 0.00 H+0 HETATM 83 H UNK 0 -2.865 -5.038 1.654 0.00 0.00 H+0 HETATM 84 H UNK 0 -0.365 -6.041 0.821 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.230 -4.197 -0.801 0.00 0.00 H+0 HETATM 86 H UNK 0 -2.844 -5.891 -0.862 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.687 -2.824 0.406 0.00 0.00 H+0 HETATM 88 H UNK 0 -3.248 -2.792 -1.849 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.738 0.812 -4.509 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.337 1.978 -6.649 0.00 0.00 H+0 HETATM 91 H UNK 0 -0.623 5.434 -6.683 0.00 0.00 H+0 CONECT 1 2 52 53 54 CONECT 2 3 1 CONECT 3 50 4 2 CONECT 4 3 5 55 CONECT 5 4 6 48 CONECT 6 7 5 56 CONECT 7 6 8 57 CONECT 8 7 10 9 CONECT 9 8 CONECT 10 8 11 CONECT 11 10 12 58 59 CONECT 12 46 13 11 60 CONECT 13 12 14 CONECT 14 42 13 15 61 CONECT 15 16 14 CONECT 16 25 19 17 15 CONECT 17 18 16 62 63 CONECT 18 17 64 CONECT 19 16 20 CONECT 20 19 23 21 65 CONECT 21 22 20 66 67 CONECT 22 21 68 CONECT 23 25 20 24 69 CONECT 24 23 70 CONECT 25 23 16 26 71 CONECT 26 27 25 CONECT 27 26 28 29 CONECT 28 27 CONECT 29 27 30 72 CONECT 30 29 31 73 CONECT 31 30 32 41 CONECT 32 31 33 74 CONECT 33 36 32 34 CONECT 34 33 35 CONECT 35 34 75 76 77 CONECT 36 38 33 37 CONECT 37 36 78 CONECT 38 41 36 39 CONECT 39 38 40 CONECT 40 39 79 80 81 CONECT 41 31 38 82 CONECT 42 14 44 43 83 CONECT 43 42 84 CONECT 44 42 46 45 85 CONECT 45 44 86 CONECT 46 44 12 47 87 CONECT 47 46 88 CONECT 48 49 5 89 CONECT 49 48 50 90 CONECT 50 49 3 51 CONECT 51 50 91 CONECT 52 1 CONECT 53 1 CONECT 54 1 CONECT 55 4 CONECT 56 6 CONECT 57 7 CONECT 58 11 CONECT 59 11 CONECT 60 12 CONECT 61 14 CONECT 62 17 CONECT 63 17 CONECT 64 18 CONECT 65 20 CONECT 66 21 CONECT 67 21 CONECT 68 22 CONECT 69 23 CONECT 70 24 CONECT 71 25 CONECT 72 29 CONECT 73 30 CONECT 74 32 CONECT 75 35 CONECT 76 35 CONECT 77 35 CONECT 78 37 CONECT 79 40 CONECT 80 40 CONECT 81 40 CONECT 82 41 CONECT 83 42 CONECT 84 43 CONECT 85 44 CONECT 86 45 CONECT 87 46 CONECT 88 47 CONECT 89 48 CONECT 90 49 CONECT 91 51 MASTER 0 0 0 0 0 0 0 0 91 0 188 0 END SMILES for NP0025810 (3'-sinapoyl-6-feruloylsucrose)[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@]([H])(O[C@@]3(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]3([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C3[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 NP0025810 (3'-sinapoyl-6-feruloylsucrose)InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-8-24(37)47-14-23-27(40)29(42)30(43)32(48-23)51-33(15-35)31(28(41)22(13-34)50-33)49-25(38)9-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-5+,9-6+/t22-,23-,27-,28-,29+,30-,31-,32-,33+/m1/s1 3D Structure for NP0025810 (3'-sinapoyl-6-feruloylsucrose) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemical Formula | C33H40O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 724.6650 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 724.22146 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3R,4R,5R)-4-hydroxy-3-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@@]2([H])O[C@]([H])(O[C@@]3(O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@@]3([H])OC(=O)C(\[H])=C(/[H])C3=C([H])C(OC([H])([H])[H])=C(O[H])C(OC([H])([H])[H])=C3[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/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-8-24(37)47-14-23-27(40)29(42)30(43)32(48-23)51-33(15-35)31(28(41)22(13-34)50-33)49-25(38)9-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-5+,9-6+/t22-,23-,27-,28-,29+,30-,31-,32-,33+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | WERMVJDMIWCEOV-GHJNVLLLSA-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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