Mrv1652306192123563D 72 76 0 0 0 0 999 V2000 -0.0242 -5.5203 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 -4.3737 -2.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0137 -4.3257 -2.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0001 -3.2648 -3.8839 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0285 -1.9759 -3.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 -1.7771 -2.4908 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3463 -0.3034 -2.0777 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2284 0.0575 -1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 1.3895 -0.7384 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0910 1.6780 -0.0331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 1.5841 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 0.6936 2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -0.2746 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5634 0.1561 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -0.7629 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 -2.1077 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 -2.9726 -0.4384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9092 -2.5585 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -1.6408 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 0.5683 3.4466 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4508 1.4330 4.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.2551 5.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 2.0885 6.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.9561 7.6313 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0649 3.0904 5.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0115 3.2647 4.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 4.2480 3.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 2.4373 3.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0917 2.5731 2.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 3.4346 1.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4258 2.4379 -1.8650 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6954 3.7692 -1.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 2.0676 -2.8133 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5720 2.9444 -3.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 0.6236 -3.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5789 0.3071 -4.1004 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2227 -3.3652 -4.8231 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1660 -4.5341 -5.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 -3.4562 -4.0057 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6287 -3.7519 -4.8677 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -4.5698 -2.9565 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6149 -4.5567 -2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 -5.6133 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 -5.3630 -0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -6.4720 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2368 -3.4460 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 -3.3862 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1297 -2.3942 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 -2.0900 -3.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 -0.2243 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 1.4513 -0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 1.2108 0.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 -0.4287 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 -3.7022 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6584 -3.6140 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 -1.9954 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 0.4698 5.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 1.2369 7.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 3.7217 6.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 4.7571 4.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 2.4999 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 3.7937 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 2.2197 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 3.8403 -3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 0.5289 -3.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 1.0621 -4.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2757 -2.4967 -5.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 -4.5238 -6.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -2.5004 -3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2641 -4.3489 -5.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -5.5447 -3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3378 -4.4824 -2.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 39 40 1 0 0 0 0 12 13 1 0 0 0 0 29 30 2 0 0 0 0 41 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 26 27 1 0 0 0 0 39 37 1 0 0 0 0 13 14 2 0 0 0 0 25 26 1 0 0 0 0 14 15 1 0 0 0 0 26 28 2 0 0 0 0 15 16 2 0 0 0 0 37 4 1 0 0 0 0 16 18 1 0 0 0 0 21 22 2 0 0 0 0 18 19 2 0 0 0 0 19 13 1 0 0 0 0 22 23 1 0 0 0 0 21 28 1 0 0 0 0 4 3 1 0 0 0 0 3 2 1 0 0 0 0 2 41 1 0 0 0 0 21 20 1 0 0 0 0 28 29 1 0 0 0 0 9 31 1 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 35 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 35 36 1 0 0 0 0 33 34 1 0 0 0 0 29 11 1 0 0 0 0 5 6 1 0 0 0 0 11 10 1 0 0 0 0 11 12 2 0 0 0 0 31 32 1 0 0 0 0 4 5 1 0 0 0 0 12 20 1 0 0 0 0 16 17 1 0 0 0 0 41 42 1 0 0 0 0 2 1 1 0 0 0 0 37 38 1 0 0 0 0 7 6 1 0 0 0 0 9 10 1 0 0 0 0 38 68 1 0 0 0 0 42 72 1 0 0 0 0 41 71 1 6 0 0 0 4 47 1 6 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 46 1 1 0 0 0 37 67 1 6 0 0 0 39 69 1 1 0 0 0 40 70 1 0 0 0 0 25 59 1 0 0 0 0 22 57 1 0 0 0 0 24 58 1 0 0 0 0 27 60 1 0 0 0 0 14 52 1 0 0 0 0 15 53 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 9 51 1 1 0 0 0 35 65 1 6 0 0 0 36 66 1 0 0 0 0 33 63 1 1 0 0 0 34 64 1 0 0 0 0 31 61 1 6 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 1 0 0 0 32 62 1 0 0 0 0 17 54 1 0 0 0 0 M END > NP0030627 > NP-MRD > [H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[C@]2([H])O[C@]([H])(C([H])([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])(O[H])[C@@]2([H])O[H])C(=O)C2=C(O[H])C([H])=C(O[H])C([H])=C2O1 > InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 > RTATXGUCZHCSNG-QHWHWDPRSA-N > C27H30O15 > 594.5181 > 594.15847029 > 15 > 72 > 56.55983586888965 > 0 > 9 > 0 > 0 > 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one > 0.07 > -0.5651956533333328 > -2.29 > 1 > 5 > -1 > 7.869688118408544 > 6.372347889256069 > -3.648686043788379 > 245.28999999999996 > 138.1642 > 6 > 0 > 3.07e+00 g/l > 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one > 0 > NP0030627 > nicotiflorin. kaempferol 3-rutinoside $$$$