ginsenoside Re Mrv2104 06072104192D 66 72 0 0 1 0 999 V2000 1.4403 6.8149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 6.1842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1887 5.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 4.7776 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9372 4.0017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 3.8565 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2812 4.4872 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0009 5.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0933 4.3420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6251 4.9727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3736 3.5660 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1857 3.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 2.6449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 2.9353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 3.0805 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4978 2.4498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7781 1.6739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5902 1.5287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8705 0.7528 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4023 1.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.1221 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6190 -0.6539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 -0.7991 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7114 -1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9629 -0.1684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7875 -0.1416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0168 0.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 1.1139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 0.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7422 1.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.7929 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9452 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6425 -1.2992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -2.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1041 -2.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2169 -3.4401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 -3.9464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9811 -3.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8002 -1.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 -1.3314 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9284 -0.5672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7456 -0.4543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0565 0.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8737 0.4227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2520 -1.1057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0692 -0.9928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9411 -1.8698 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4474 -2.5212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1238 -1.9827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8129 -2.7469 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 0.2673 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8069 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 -0.3634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 -0.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 0.5577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9098 0.7029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 1.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 1.6026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 1.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 1.0432 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1552 4.9228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6870 4.2921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 5.6987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2476 5.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 6.3295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1840 7.1054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 6 5 1 6 0 0 0 6 7 1 0 0 0 0 7 8 1 1 0 0 0 7 9 1 0 0 0 0 9 10 1 6 0 0 0 9 11 1 0 0 0 0 11 12 1 1 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 6 15 1 0 0 0 0 15 16 1 1 0 0 0 17 16 1 1 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 6 0 0 0 19 21 1 0 0 0 0 21 22 1 6 0 0 0 22 23 1 0 0 0 0 23 24 1 6 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 19 29 1 0 0 0 0 25 29 1 1 0 0 0 29 30 1 1 0 0 0 26 31 1 6 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 31 39 1 1 0 0 0 40 39 1 6 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 6 0 0 0 43 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 1 0 0 0 45 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 0 0 0 0 40 49 1 0 0 0 0 49 50 1 1 0 0 0 21 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 6 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 60 57 1 6 0 0 0 17 60 1 0 0 0 0 51 60 1 0 0 0 0 4 61 1 0 0 0 0 61 62 1 6 0 0 0 61 63 1 0 0 0 0 63 64 1 6 0 0 0 63 65 1 0 0 0 0 2 65 1 0 0 0 0 65 66 1 1 0 0 0 M END > PHUB000167 > phytohub > C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2O[C@H]2C[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@H](CC[C@@]34C)[C@](C)(CCC=C(C)C)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]23)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C48H82O18/c1-21(2)11-10-14-48(9,66-42-38(60)35(57)32(54)26(19-49)63-42)23-12-16-46(7)30(23)24(51)17-28-45(6)15-13-29(52)44(4,5)40(45)25(18-47(28,46)8)62-43-39(36(58)33(55)27(20-50)64-43)65-41-37(59)34(56)31(53)22(3)61-41/h11,22-43,49-60H,10,12-20H2,1-9H3/t22-,23-,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,43+,45+,46+,47+,48-/m0/s1 > PWAOOJDMFUQOKB-WCZZMFLVSA-N > C48H82O18 > 947.166 > 946.5501158 > 18 > 148 > -2.7580468818676795e-05 > 101.24382438059237 > 0 > 12 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-2-{[(1S,3aR,3bR,5S,5aR,7S,9aR,9bR,11R,11aR)-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-1-[(2S)-6-methyl-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0.60 > -0.04242396233333251 > -3.07 > 1 > 0 > 7 > 0 > 12.320196356268339 > 11.8523276816068 > -3.612182629439554 > 298.14 > 234.5246000000001 > 12 > 0 > 8.12e-01 g/l > ginsenoside B2 > 0 $$$$