Showing NP-Card for (3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+ (NP0025787)
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Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Created at | 2021-06-19 17:48:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Updated at | 2021-06-29 23:50:56 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
NP-MRD ID | NP0025787 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Common Name | (3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+ | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | (3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+ is found in Eriobotrya deflexa. It was first documented in 2001 (Lee, T.-H., et al.). Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoate. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Structure | MOL for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)Mrv1652306192119493D 107110 0 0 0 0 999 V2000 2.9663 2.7558 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 1.5724 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 0.8674 0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5785 1.7620 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -0.3317 0.9623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5701 -1.4622 0.9008 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8721 -2.5438 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -3.1779 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -2.9492 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -4.2362 3.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 0.2871 -1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 1.1691 -2.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5975 1.7779 -2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 2.6166 -3.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8644 3.2284 -3.0784 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0684 2.1714 -2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 2.6118 -2.2571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0098 3.2448 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 3.1751 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2128 4.0571 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.7169 0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6053 1.3875 1.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 0.3961 2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -0.2557 2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 0.1283 3.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.7282 3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 0.4019 4.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 0.3344 4.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 0.0230 5.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -0.2036 6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -0.5117 7.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -0.1189 7.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 0.1873 6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 0.7335 -0.7407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7471 -0.4554 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -1.6485 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4327 -1.8911 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -2.9862 -1.9477 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9148 -2.4405 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -4.0827 -0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3189 -5.3489 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -4.1584 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6080 -5.2144 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -2.8142 -0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9580 -2.8570 1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 1.3392 -2.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5701 1.6126 -2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 1.8178 -4.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0073 2.6814 -5.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 1.1127 -4.8821 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5139 0.2772 -6.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 0.2816 -3.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2175 -0.3052 -3.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 3.3563 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 3.1604 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.0600 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 2.6957 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 1.2532 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 2.0285 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -0.7685 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.0274 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -1.0496 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.9167 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -2.8408 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -2.6289 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -3.8803 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -2.1971 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 -4.3867 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -5.1952 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -3.9520 4.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 1.9268 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 3.4407 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 3.8475 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 3.8538 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 3.3390 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 3.6403 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 4.0538 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 3.7607 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 5.0894 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 1.6332 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.6398 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.4677 2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 0.5040 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 -0.0403 5.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -0.5503 7.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.2893 8.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 0.2612 6.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 0.4887 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.5240 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -3.4155 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.9462 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -3.2351 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -1.6826 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -3.8745 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -6.0126 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -4.4328 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -4.7538 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 -2.6813 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -1.9656 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 0.6180 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 0.7587 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 1.0700 -4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 2.1152 -6.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 1.8450 -5.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 -0.2854 -6.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.5542 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -0.7579 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 0 0 0 34 46 1 0 0 0 0 34 21 1 0 0 0 0 21 19 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 17 46 1 0 0 0 0 17 16 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 34 35 1 0 0 0 0 32 33 2 0 0 0 0 33 27 1 0 0 0 0 23 25 1 0 0 0 0 42 44 1 0 0 0 0 42 40 1 0 0 0 0 40 38 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 36 44 1 0 0 0 0 36 35 1 0 0 0 0 52 12 1 0 0 0 0 52 50 1 0 0 0 0 48 50 1 0 0 0 0 48 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 15 16 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 1 2 2 3 0 0 0 42 43 1 0 0 0 0 2 3 1 0 0 0 0 23 24 2 0 0 0 0 3 5 1 0 0 0 0 27 28 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 6 7 1 0 0 0 0 28 29 1 0 0 0 0 7 8 2 3 0 0 0 25 26 2 0 0 0 0 8 9 1 0 0 0 0 29 30 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 6 0 0 0 3 4 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 45 99 1 0 0 0 0 44 98 1 6 0 0 0 38 90 1 6 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 36 89 1 1 0 0 0 40 94 1 1 0 0 0 41 95 1 0 0 0 0 42 96 1 6 0 0 0 43 97 1 0 0 0 0 47101 1 0 0 0 0 46100 1 6 0 0 0 19 76 1 1 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 17 75 1 6 0 0 0 21 80 1 1 0 0 0 34 88 1 1 0 0 0 12 71 1 6 0 0 0 48102 1 1 0 0 0 49103 1 0 0 0 0 50104 1 6 0 0 0 51105 1 0 0 0 0 52106 1 1 0 0 0 53107 1 0 0 0 0 15 73 1 0 0 0 0 15 74 1 0 0 0 0 14 72 1 6 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 64 1 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 10 68 1 0 0 0 0 10 69 1 0 0 0 0 10 70 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 31 85 1 0 0 0 0 M END 3D MOL for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 2.9663 2.7558 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 1.5724 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 0.8674 0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5785 1.7620 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -0.3317 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.4622 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -2.5438 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -3.1779 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -2.9492 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -4.2362 3.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 0.2871 -1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 1.1691 -2.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5975 1.7779 -2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 2.6166 -3.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8644 3.2284 -3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 2.1714 -2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 2.6118 -2.2571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0098 3.2448 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 3.1751 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2128 4.0571 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.7169 0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6053 1.3875 1.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 0.3961 2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -0.2557 2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 0.1283 3.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.7282 3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 0.4019 4.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 0.3344 4.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 0.0230 5.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -0.2036 6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -0.5117 7.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -0.1189 7.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 0.1873 6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 0.7335 -0.7407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7471 -0.4554 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -1.6485 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4327 -1.8911 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -2.9862 -1.9477 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9148 -2.4405 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -4.0827 -0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3189 -5.3489 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -4.1584 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6080 -5.2144 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -2.8142 -0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9580 -2.8570 1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 1.3392 -2.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5701 1.6126 -2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 1.8178 -4.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0073 2.6814 -5.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 1.1127 -4.8821 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5139 0.2772 -6.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 0.2816 -3.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2175 -0.3052 -3.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 3.3563 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 3.1604 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.0600 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 2.6957 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 1.2532 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 2.0285 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -0.7685 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.0274 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -1.0496 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.9167 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -2.8408 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -2.6289 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -3.8803 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -2.1971 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 -4.3867 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -5.1952 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -3.9520 4.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 1.9268 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 3.4407 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 3.8475 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 3.8538 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 3.3390 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 3.6403 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 4.0538 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 3.7607 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 5.0894 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 1.6332 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.6398 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.4677 2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 0.5040 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 -0.0403 5.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -0.5503 7.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.2893 8.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 0.2612 6.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 0.4887 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.5240 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -3.4155 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.9462 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -3.2351 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -1.6826 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -3.8745 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -6.0126 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -4.4328 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -4.7538 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 -2.6813 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -1.9656 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 0.6180 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 0.7587 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 1.0700 -4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 2.1152 -6.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 1.8450 -5.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 -0.2854 -6.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.5542 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -0.7579 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 34 46 1 0 34 21 1 0 21 19 1 0 19 18 1 0 18 17 1 0 17 46 1 0 17 16 1 0 19 20 1 0 21 22 1 0 34 35 1 0 32 33 2 0 33 27 1 0 23 25 1 0 42 44 1 0 42 40 1 0 40 38 1 0 38 37 1 0 37 36 1 0 36 44 1 0 36 35 1 0 52 12 1 0 52 50 1 0 48 50 1 0 48 14 1 0 14 13 1 0 13 12 1 0 48 49 1 0 50 51 1 0 52 53 1 0 15 16 1 0 38 39 1 0 40 41 1 0 1 2 2 3 42 43 1 0 2 3 1 0 23 24 2 0 3 5 1 0 27 28 2 0 5 6 1 0 22 23 1 0 6 7 1 0 28 29 1 0 7 8 2 3 25 26 2 0 8 9 1 0 29 30 2 0 8 10 1 0 3 11 1 6 3 4 1 0 30 32 1 0 30 31 1 0 44 45 1 0 46 47 1 0 12 11 1 0 14 15 1 0 25 81 1 0 26 82 1 0 28 83 1 0 29 84 1 0 32 86 1 0 33 87 1 0 45 99 1 0 44 98 1 6 38 90 1 6 39 91 1 0 39 92 1 0 39 93 1 0 36 89 1 1 40 94 1 1 41 95 1 0 42 96 1 6 43 97 1 0 47101 1 0 46100 1 6 19 76 1 1 20 77 1 0 20 78 1 0 20 79 1 0 17 75 1 6 21 80 1 1 34 88 1 1 12 71 1 6 48102 1 1 49103 1 0 50104 1 6 51105 1 0 52106 1 1 53107 1 0 15 73 1 0 15 74 1 0 14 72 1 6 1 54 1 0 1 55 1 0 2 56 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 9 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 10 70 1 0 4 57 1 0 4 58 1 0 4 59 1 0 31 85 1 0 M END 3D SDF for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)Mrv1652306192119493D 107110 0 0 0 0 999 V2000 2.9663 2.7558 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 1.5724 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 0.8674 0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5785 1.7620 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -0.3317 0.9623 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5701 -1.4622 0.9008 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8721 -2.5438 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -3.1779 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -2.9492 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -4.2362 3.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 0.2871 -1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 1.1691 -2.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5975 1.7779 -2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 2.6166 -3.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8644 3.2284 -3.0784 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0684 2.1714 -2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 2.6118 -2.2571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0098 3.2448 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 3.1751 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2128 4.0571 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.7169 0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6053 1.3875 1.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 0.3961 2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -0.2557 2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 0.1283 3.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.7282 3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 0.4019 4.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 0.3344 4.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 0.0230 5.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -0.2036 6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -0.5117 7.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -0.1189 7.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 0.1873 6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 0.7335 -0.7407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7471 -0.4554 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -1.6485 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4327 -1.8911 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -2.9862 -1.9477 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9148 -2.4405 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -4.0827 -0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3189 -5.3489 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -4.1584 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6080 -5.2144 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -2.8142 -0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9580 -2.8570 1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 1.3392 -2.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5701 1.6126 -2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 1.8178 -4.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0073 2.6814 -5.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 1.1127 -4.8821 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5139 0.2772 -6.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 0.2816 -3.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2175 -0.3052 -3.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 3.3563 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 3.1604 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.0600 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 2.6957 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 1.2532 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 2.0285 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -0.7685 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.0274 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -1.0496 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.9167 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -2.8408 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -2.6289 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -3.8803 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -2.1971 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 -4.3867 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -5.1952 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -3.9520 4.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 1.9268 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 3.4407 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 3.8475 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 3.8538 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 3.3390 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 3.6403 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 4.0538 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 3.7607 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 5.0894 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 1.6332 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.6398 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.4677 2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 0.5040 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 -0.0403 5.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -0.5503 7.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.2893 8.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 0.2612 6.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 0.4887 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.5240 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -3.4155 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.9462 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -3.2351 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -1.6826 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -3.8745 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -6.0126 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -4.4328 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -4.7538 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 -2.6813 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -1.9656 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 0.6180 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 0.7587 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 1.0700 -4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 2.1152 -6.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 1.8450 -5.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 -0.2854 -6.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.5542 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -0.7579 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 0 0 0 34 46 1 0 0 0 0 34 21 1 0 0 0 0 21 19 1 0 0 0 0 19 18 1 0 0 0 0 18 17 1 0 0 0 0 17 46 1 0 0 0 0 17 16 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 34 35 1 0 0 0 0 32 33 2 0 0 0 0 33 27 1 0 0 0 0 23 25 1 0 0 0 0 42 44 1 0 0 0 0 42 40 1 0 0 0 0 40 38 1 0 0 0 0 38 37 1 0 0 0 0 37 36 1 0 0 0 0 36 44 1 0 0 0 0 36 35 1 0 0 0 0 52 12 1 0 0 0 0 52 50 1 0 0 0 0 48 50 1 0 0 0 0 48 14 1 0 0 0 0 14 13 1 0 0 0 0 13 12 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 15 16 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 1 2 2 3 0 0 0 42 43 1 0 0 0 0 2 3 1 0 0 0 0 23 24 2 0 0 0 0 3 5 1 0 0 0 0 27 28 2 0 0 0 0 5 6 1 0 0 0 0 22 23 1 0 0 0 0 6 7 1 0 0 0 0 28 29 1 0 0 0 0 7 8 2 3 0 0 0 25 26 2 0 0 0 0 8 9 1 0 0 0 0 29 30 2 0 0 0 0 8 10 1 0 0 0 0 3 11 1 6 0 0 0 3 4 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 12 11 1 0 0 0 0 14 15 1 0 0 0 0 25 81 1 0 0 0 0 26 82 1 0 0 0 0 28 83 1 0 0 0 0 29 84 1 0 0 0 0 32 86 1 0 0 0 0 33 87 1 0 0 0 0 45 99 1 0 0 0 0 44 98 1 6 0 0 0 38 90 1 6 0 0 0 39 91 1 0 0 0 0 39 92 1 0 0 0 0 39 93 1 0 0 0 0 36 89 1 1 0 0 0 40 94 1 1 0 0 0 41 95 1 0 0 0 0 42 96 1 6 0 0 0 43 97 1 0 0 0 0 47101 1 0 0 0 0 46100 1 6 0 0 0 19 76 1 1 0 0 0 20 77 1 0 0 0 0 20 78 1 0 0 0 0 20 79 1 0 0 0 0 17 75 1 6 0 0 0 21 80 1 1 0 0 0 34 88 1 1 0 0 0 12 71 1 6 0 0 0 48102 1 1 0 0 0 49103 1 0 0 0 0 50104 1 6 0 0 0 51105 1 0 0 0 0 52106 1 1 0 0 0 53107 1 0 0 0 0 15 73 1 0 0 0 0 15 74 1 0 0 0 0 14 72 1 6 0 0 0 1 54 1 0 0 0 0 1 55 1 0 0 0 0 2 56 1 0 0 0 0 5 60 1 0 0 0 0 5 61 1 0 0 0 0 6 62 1 0 0 0 0 6 63 1 0 0 0 0 7 64 1 0 0 0 0 9 65 1 0 0 0 0 9 66 1 0 0 0 0 9 67 1 0 0 0 0 10 68 1 0 0 0 0 10 69 1 0 0 0 0 10 70 1 0 0 0 0 4 57 1 0 0 0 0 4 58 1 0 0 0 0 4 59 1 0 0 0 0 31 85 1 0 0 0 0 M END > <DATABASE_ID> NP0025787 > <DATABASE_NAME> NP-MRD > <SMILES> [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1[H] > <INCHI_IDENTIFIER> InChI=1S/C37H54O16/c1-7-37(6,16-8-9-18(2)3)53-36-30(45)28(43)26(41)23(50-36)17-47-34-31(46)33(52-35-29(44)27(42)25(40)19(4)48-35)32(20(5)49-34)51-24(39)15-12-21-10-13-22(38)14-11-21/h7,9-15,19-20,23,25-36,38,40-46H,1,8,16-17H2,2-6H3/b15-12+/t19-,20-,23+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-/m0/s1 > <INCHI_KEY> DRDVPYZXOPJSOY-MLVYIAKBSA-N > <FORMULA> C37H54O16 > <MOLECULAR_WEIGHT> 754.823 > <EXACT_MASS> 754.341185659 > <JCHEM_ACCEPTOR_COUNT> 15 > <JCHEM_ATOM_COUNT> 107 > <JCHEM_AVERAGE_POLARIZABILITY> 76.82151333948015 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 8 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <ALOGPS_LOGP> 1.32 > <JCHEM_LOGP> 2.159130845333331 > <ALOGPS_LOGS> -3.17 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 4 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA> 11.783425362993665 > <JCHEM_PKA_STRONGEST_ACIDIC> 9.396792531230322 > <JCHEM_PKA_STRONGEST_BASIC> -3.612182608994658 > <JCHEM_POLAR_SURFACE_AREA> 243.51999999999995 > <JCHEM_REFRACTIVITY> 185.90770000000006 > <JCHEM_ROTATABLE_BOND_COUNT> 15 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 5.10e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> (2S,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate > <JCHEM_VEBER_RULE> 0 $$$$ 3D-SDF for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)RDKit 3D 107110 0 0 0 0 0 0 0 0999 V2000 2.9663 2.7558 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 1.5724 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3239 0.8674 0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5785 1.7620 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -0.3317 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -1.4622 0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -2.5438 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0073 -3.1779 2.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5213 -2.9492 2.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4953 -4.2362 3.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1225 0.2871 -1.2887 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8722 1.1691 -2.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5975 1.7779 -2.2795 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 2.6166 -3.3896 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8644 3.2284 -3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 2.1714 -2.8383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3012 2.6118 -2.2571 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0098 3.2448 -1.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 3.1751 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2128 4.0571 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.7169 0.3647 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6053 1.3875 1.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 0.3961 2.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 -0.2557 2.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 0.1283 3.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 0.7282 3.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9521 0.4019 4.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 0.3344 4.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 0.0230 5.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 -0.2036 6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 -0.5117 7.8106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4133 -0.1189 7.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5046 0.1873 6.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 0.7335 -0.7407 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7471 -0.4554 -0.6245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9619 -1.6485 -0.6237 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4327 -1.8911 -1.9181 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 -2.9862 -1.9477 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9148 -2.4405 -1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -4.0827 -0.9085 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3189 -5.3489 -1.3513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -4.1584 -0.6829 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6080 -5.2144 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8706 -2.8142 -0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9580 -2.8570 1.2621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 1.3392 -2.1222 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5701 1.6126 -2.2864 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 1.8178 -4.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0073 2.6814 -5.8198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 1.1127 -4.8821 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5139 0.2772 -6.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9176 0.2816 -3.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2175 -0.3052 -3.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 3.3563 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 3.1604 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1312 1.0600 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4131 2.6957 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 1.2532 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 2.0285 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 -0.7685 0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.0274 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -1.0496 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.9167 -0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9206 -2.8408 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -2.6289 3.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9921 -3.8803 2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 -2.1971 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5782 -4.3867 3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 -5.1952 3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -3.9520 4.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6612 1.9268 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 3.4407 -3.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 3.8475 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5053 3.8538 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 3.3390 -2.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 3.6403 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9502 4.0538 0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 3.7607 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 5.0894 -0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4366 1.6332 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5072 -0.6398 4.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4006 1.4677 2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 0.5040 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 -0.0403 5.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5235 -0.5503 7.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.2893 8.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5508 0.2612 6.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 0.4887 -0.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.5240 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 -3.4155 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0396 -1.9462 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -3.2351 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1175 -1.6826 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3144 -3.8745 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -6.0126 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -4.4328 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -4.7538 1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8957 -2.6813 -0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2749 -1.9656 1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 0.6180 -2.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 0.7587 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4257 1.0700 -4.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1542 2.1152 -6.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 1.8450 -5.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3134 -0.2854 -6.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.5542 -3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -0.7579 -2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 26 27 1 0 34 46 1 0 34 21 1 0 21 19 1 0 19 18 1 0 18 17 1 0 17 46 1 0 17 16 1 0 19 20 1 0 21 22 1 0 34 35 1 0 32 33 2 0 33 27 1 0 23 25 1 0 42 44 1 0 42 40 1 0 40 38 1 0 38 37 1 0 37 36 1 0 36 44 1 0 36 35 1 0 52 12 1 0 52 50 1 0 48 50 1 0 48 14 1 0 14 13 1 0 13 12 1 0 48 49 1 0 50 51 1 0 52 53 1 0 15 16 1 0 38 39 1 0 40 41 1 0 1 2 2 3 42 43 1 0 2 3 1 0 23 24 2 0 3 5 1 0 27 28 2 0 5 6 1 0 22 23 1 0 6 7 1 0 28 29 1 0 7 8 2 3 25 26 2 0 8 9 1 0 29 30 2 0 8 10 1 0 3 11 1 6 3 4 1 0 30 32 1 0 30 31 1 0 44 45 1 0 46 47 1 0 12 11 1 0 14 15 1 0 25 81 1 0 26 82 1 0 28 83 1 0 29 84 1 0 32 86 1 0 33 87 1 0 45 99 1 0 44 98 1 6 38 90 1 6 39 91 1 0 39 92 1 0 39 93 1 0 36 89 1 1 40 94 1 1 41 95 1 0 42 96 1 6 43 97 1 0 47101 1 0 46100 1 6 19 76 1 1 20 77 1 0 20 78 1 0 20 79 1 0 17 75 1 6 21 80 1 1 34 88 1 1 12 71 1 6 48102 1 1 49103 1 0 50104 1 6 51105 1 0 52106 1 1 53107 1 0 15 73 1 0 15 74 1 0 14 72 1 6 1 54 1 0 1 55 1 0 2 56 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 9 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 10 70 1 0 4 57 1 0 4 58 1 0 4 59 1 0 31 85 1 0 M END PDB for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)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 2.966 2.756 1.109 0.00 0.00 C+0 HETATM 2 C UNK 0 3.064 1.572 0.486 0.00 0.00 C+0 HETATM 3 C UNK 0 4.324 0.867 0.013 0.00 0.00 C+0 HETATM 4 C UNK 0 5.579 1.762 0.007 0.00 0.00 C+0 HETATM 5 C UNK 0 4.613 -0.332 0.962 0.00 0.00 C+0 HETATM 6 C UNK 0 3.570 -1.462 0.901 0.00 0.00 C+0 HETATM 7 C UNK 0 3.872 -2.544 1.905 0.00 0.00 C+0 HETATM 8 C UNK 0 3.007 -3.178 2.721 0.00 0.00 C+0 HETATM 9 C UNK 0 1.521 -2.949 2.775 0.00 0.00 C+0 HETATM 10 C UNK 0 3.495 -4.236 3.677 0.00 0.00 C+0 HETATM 11 O UNK 0 4.122 0.287 -1.289 0.00 0.00 O+0 HETATM 12 C UNK 0 3.872 1.169 -2.392 0.00 0.00 C+0 HETATM 13 O UNK 0 2.598 1.778 -2.280 0.00 0.00 O+0 HETATM 14 C UNK 0 2.240 2.617 -3.390 0.00 0.00 C+0 HETATM 15 C UNK 0 0.864 3.228 -3.078 0.00 0.00 C+0 HETATM 16 O UNK 0 -0.068 2.171 -2.838 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.301 2.612 -2.257 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.010 3.245 -1.005 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.016 3.175 0.003 0.00 0.00 C+0 HETATM 20 C UNK 0 -3.213 4.057 -0.345 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.370 1.717 0.365 0.00 0.00 C+0 HETATM 22 O UNK 0 -1.605 1.387 1.565 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.068 0.396 2.357 0.00 0.00 C+0 HETATM 24 O UNK 0 -3.089 -0.256 2.192 0.00 0.00 O+0 HETATM 25 C UNK 0 -1.153 0.128 3.485 0.00 0.00 C+0 HETATM 26 C UNK 0 0.036 0.728 3.653 0.00 0.00 C+0 HETATM 27 C UNK 0 0.952 0.402 4.753 0.00 0.00 C+0 HETATM 28 C UNK 0 2.327 0.334 4.487 0.00 0.00 C+0 HETATM 29 C UNK 0 3.237 0.023 5.501 0.00 0.00 C+0 HETATM 30 C UNK 0 2.769 -0.204 6.790 0.00 0.00 C+0 HETATM 31 O UNK 0 3.619 -0.512 7.811 0.00 0.00 O+0 HETATM 32 C UNK 0 1.413 -0.119 7.080 0.00 0.00 C+0 HETATM 33 C UNK 0 0.505 0.187 6.064 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.940 0.734 -0.741 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.747 -0.455 -0.625 0.00 0.00 O+0 HETATM 36 C UNK 0 -1.962 -1.649 -0.624 0.00 0.00 C+0 HETATM 37 O UNK 0 -1.433 -1.891 -1.918 0.00 0.00 O+0 HETATM 38 C UNK 0 -0.501 -2.986 -1.948 0.00 0.00 C+0 HETATM 39 C UNK 0 0.915 -2.441 -1.789 0.00 0.00 C+0 HETATM 40 C UNK 0 -0.813 -4.083 -0.909 0.00 0.00 C+0 HETATM 41 O UNK 0 -0.319 -5.349 -1.351 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.325 -4.158 -0.683 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.608 -5.214 0.251 0.00 0.00 O+0 HETATM 44 C UNK 0 -2.871 -2.814 -0.179 0.00 0.00 C+0 HETATM 45 O UNK 0 -2.958 -2.857 1.262 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.168 1.339 -2.122 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.570 1.613 -2.286 0.00 0.00 O+0 HETATM 48 C UNK 0 2.228 1.818 -4.699 0.00 0.00 C+0 HETATM 49 O UNK 0 2.007 2.681 -5.820 0.00 0.00 O+0 HETATM 50 C UNK 0 3.574 1.113 -4.882 0.00 0.00 C+0 HETATM 51 O UNK 0 3.514 0.277 -6.050 0.00 0.00 O+0 HETATM 52 C UNK 0 3.918 0.282 -3.651 0.00 0.00 C+0 HETATM 53 O UNK 0 5.218 -0.305 -3.833 0.00 0.00 O+0 HETATM 54 H UNK 0 3.830 3.356 1.372 0.00 0.00 H+0 HETATM 55 H UNK 0 1.989 3.160 1.360 0.00 0.00 H+0 HETATM 56 H UNK 0 2.131 1.060 0.251 0.00 0.00 H+0 HETATM 57 H UNK 0 5.413 2.696 -0.542 0.00 0.00 H+0 HETATM 58 H UNK 0 6.415 1.253 -0.487 0.00 0.00 H+0 HETATM 59 H UNK 0 5.892 2.029 1.023 0.00 0.00 H+0 HETATM 60 H UNK 0 5.584 -0.769 0.688 0.00 0.00 H+0 HETATM 61 H UNK 0 4.714 0.027 1.996 0.00 0.00 H+0 HETATM 62 H UNK 0 2.573 -1.050 1.061 0.00 0.00 H+0 HETATM 63 H UNK 0 3.583 -1.917 -0.096 0.00 0.00 H+0 HETATM 64 H UNK 0 4.921 -2.841 1.942 0.00 0.00 H+0 HETATM 65 H UNK 0 1.225 -2.629 3.779 0.00 0.00 H+0 HETATM 66 H UNK 0 0.992 -3.880 2.545 0.00 0.00 H+0 HETATM 67 H UNK 0 1.165 -2.197 2.068 0.00 0.00 H+0 HETATM 68 H UNK 0 4.578 -4.387 3.615 0.00 0.00 H+0 HETATM 69 H UNK 0 3.013 -5.195 3.461 0.00 0.00 H+0 HETATM 70 H UNK 0 3.259 -3.952 4.708 0.00 0.00 H+0 HETATM 71 H UNK 0 4.661 1.927 -2.447 0.00 0.00 H+0 HETATM 72 H UNK 0 2.962 3.441 -3.460 0.00 0.00 H+0 HETATM 73 H UNK 0 0.965 3.848 -2.180 0.00 0.00 H+0 HETATM 74 H UNK 0 0.505 3.854 -3.902 0.00 0.00 H+0 HETATM 75 H UNK 0 -1.778 3.339 -2.924 0.00 0.00 H+0 HETATM 76 H UNK 0 -1.560 3.640 0.887 0.00 0.00 H+0 HETATM 77 H UNK 0 -3.950 4.054 0.464 0.00 0.00 H+0 HETATM 78 H UNK 0 -3.712 3.761 -1.268 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.879 5.089 -0.501 0.00 0.00 H+0 HETATM 80 H UNK 0 -3.437 1.633 0.609 0.00 0.00 H+0 HETATM 81 H UNK 0 -1.507 -0.640 4.164 0.00 0.00 H+0 HETATM 82 H UNK 0 0.401 1.468 2.944 0.00 0.00 H+0 HETATM 83 H UNK 0 2.700 0.504 3.481 0.00 0.00 H+0 HETATM 84 H UNK 0 4.293 -0.040 5.263 0.00 0.00 H+0 HETATM 85 H UNK 0 4.524 -0.550 7.460 0.00 0.00 H+0 HETATM 86 H UNK 0 1.063 -0.289 8.094 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.551 0.261 6.313 0.00 0.00 H+0 HETATM 88 H UNK 0 -0.875 0.489 -0.617 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.151 -1.524 0.107 0.00 0.00 H+0 HETATM 90 H UNK 0 -0.571 -3.416 -2.955 0.00 0.00 H+0 HETATM 91 H UNK 0 1.040 -1.946 -0.821 0.00 0.00 H+0 HETATM 92 H UNK 0 1.662 -3.235 -1.876 0.00 0.00 H+0 HETATM 93 H UNK 0 1.117 -1.683 -2.554 0.00 0.00 H+0 HETATM 94 H UNK 0 -0.314 -3.874 0.047 0.00 0.00 H+0 HETATM 95 H UNK 0 -0.806 -6.013 -0.820 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.811 -4.433 -1.627 0.00 0.00 H+0 HETATM 97 H UNK 0 -2.845 -4.754 1.086 0.00 0.00 H+0 HETATM 98 H UNK 0 -3.896 -2.681 -0.544 0.00 0.00 H+0 HETATM 99 H UNK 0 -3.275 -1.966 1.542 0.00 0.00 H+0 HETATM 100 H UNK 0 -1.916 0.618 -2.908 0.00 0.00 H+0 HETATM 101 H UNK 0 -4.016 0.759 -2.116 0.00 0.00 H+0 HETATM 102 H UNK 0 1.426 1.070 -4.698 0.00 0.00 H+0 HETATM 103 H UNK 0 2.154 2.115 -6.605 0.00 0.00 H+0 HETATM 104 H UNK 0 4.365 1.845 -5.086 0.00 0.00 H+0 HETATM 105 H UNK 0 4.313 -0.285 -6.001 0.00 0.00 H+0 HETATM 106 H UNK 0 3.213 -0.554 -3.559 0.00 0.00 H+0 HETATM 107 H UNK 0 5.411 -0.758 -2.988 0.00 0.00 H+0 CONECT 1 2 54 55 CONECT 2 1 3 56 CONECT 3 2 5 11 4 CONECT 4 3 57 58 59 CONECT 5 3 6 60 61 CONECT 6 5 7 62 63 CONECT 7 6 8 64 CONECT 8 7 9 10 CONECT 9 8 65 66 67 CONECT 10 8 68 69 70 CONECT 11 3 12 CONECT 12 52 13 11 71 CONECT 13 14 12 CONECT 14 48 13 15 72 CONECT 15 16 14 73 74 CONECT 16 17 15 CONECT 17 18 46 16 75 CONECT 18 19 17 CONECT 19 21 18 20 76 CONECT 20 19 77 78 79 CONECT 21 34 19 22 80 CONECT 22 21 23 CONECT 23 25 24 22 CONECT 24 23 CONECT 25 23 26 81 CONECT 26 27 25 82 CONECT 27 26 33 28 CONECT 28 27 29 83 CONECT 29 28 30 84 CONECT 30 29 32 31 CONECT 31 30 85 CONECT 32 33 30 86 CONECT 33 32 27 87 CONECT 34 46 21 35 88 CONECT 35 34 36 CONECT 36 37 44 35 89 CONECT 37 38 36 CONECT 38 40 37 39 90 CONECT 39 38 91 92 93 CONECT 40 42 38 41 94 CONECT 41 40 95 CONECT 42 44 40 43 96 CONECT 43 42 97 CONECT 44 42 36 45 98 CONECT 45 44 99 CONECT 46 34 17 47 100 CONECT 47 46 101 CONECT 48 50 14 49 102 CONECT 49 48 103 CONECT 50 52 48 51 104 CONECT 51 50 105 CONECT 52 12 50 53 106 CONECT 53 52 107 CONECT 54 1 CONECT 55 1 CONECT 56 2 CONECT 57 4 CONECT 58 4 CONECT 59 4 CONECT 60 5 CONECT 61 5 CONECT 62 6 CONECT 63 6 CONECT 64 7 CONECT 65 9 CONECT 66 9 CONECT 67 9 CONECT 68 10 CONECT 69 10 CONECT 70 10 CONECT 71 12 CONECT 72 14 CONECT 73 15 CONECT 74 15 CONECT 75 17 CONECT 76 19 CONECT 77 20 CONECT 78 20 CONECT 79 20 CONECT 80 21 CONECT 81 25 CONECT 82 26 CONECT 83 28 CONECT 84 29 CONECT 85 31 CONECT 86 32 CONECT 87 33 CONECT 88 34 CONECT 89 36 CONECT 90 38 CONECT 91 39 CONECT 92 39 CONECT 93 39 CONECT 94 40 CONECT 95 41 CONECT 96 42 CONECT 97 43 CONECT 98 44 CONECT 99 45 CONECT 100 46 CONECT 101 47 CONECT 102 48 CONECT 103 49 CONECT 104 50 CONECT 105 51 CONECT 106 52 CONECT 107 53 MASTER 0 0 0 0 0 0 0 0 107 0 220 0 END 3D PDB for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)SMILES for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1[H] INCHI for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)InChI=1S/C37H54O16/c1-7-37(6,16-8-9-18(2)3)53-36-30(45)28(43)26(41)23(50-36)17-47-34-31(46)33(52-35-29(44)27(42)25(40)19(4)48-35)32(20(5)49-34)51-24(39)15-12-21-10-13-22(38)14-11-21/h7,9-15,19-20,23,25-36,38,40-46H,1,8,16-17H2,2-6H3/b15-12+/t19-,20-,23+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-/m0/s1 Structure for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+)3D Structure for NP0025787 ((3S)-O-alpha-L-rhamnopyranosyl-(1-3)-[4-O-(E)-coumaroyl]-alpha-L-rhamnopy+) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Synonyms |
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Chemical Formula | C37H54O16 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Average Mass | 754.8230 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Monoisotopic Mass | 754.34119 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Traditional Name | (2S,3S,4S,5R,6R)-6-{[(2R,3S,4S,5R,6S)-6-{[(3R)-3,7-dimethylocta-1,6-dien-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-5-hydroxy-2-methyl-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
SMILES | [H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@](C([H])=C([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])O[C@@]2([H])C([H])([H])[H])C([H])=C1[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Identifier | InChI=1S/C37H54O16/c1-7-37(6,16-8-9-18(2)3)53-36-30(45)28(43)26(41)23(50-36)17-47-34-31(46)33(52-35-29(44)27(42)25(40)19(4)48-35)32(20(5)49-34)51-24(39)15-12-21-10-13-22(38)14-11-21/h7,9-15,19-20,23,25-36,38,40-46H,1,8,16-17H2,2-6H3/b15-12+/t19-,20-,23+,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
InChI Key | DRDVPYZXOPJSOY-MLVYIAKBSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Description | Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Super Class | Organic oxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Class | Organooxygen compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Sub Class | Carbohydrates and carbohydrate conjugates | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Direct Parent | Oligosaccharides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Alternative Parents |
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Substituents |
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Molecular Framework | Aromatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Chemspider ID | 9160747 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PubChem Compound | 10985547 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
General References |
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