Mrv2104 06072104193D 77 86 0 0 0 0 999 V2000 7.8161 1.3363 2.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -2.7432 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1511 -2.6400 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 -1.5767 -1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4794 -3.2136 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6514 0.4220 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3775 5.0079 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9053 0.1020 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7374 1.2036 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5685 0.2661 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2194 2.4301 0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -1.5262 -1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 0.3743 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -0.4752 1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7101 -1.3082 -2.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -1.8157 1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2033 0.1359 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5343 -1.3020 -2.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 -0.3646 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5101 5.0172 4.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7293 -0.7847 -4.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7048 0.9652 2.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1365 -1.0247 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 0.6762 -1.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0082 1.5115 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8405 2.5829 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4539 3.8366 3.0798 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0352 -1.4685 -3.6669 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0050 0.5057 2.2315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3083 -0.7469 -0.7608 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7057 -1.2490 0.4517 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0084 -1.1472 0.4890 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9307 -0.7764 -1.9970 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3741 0.1079 0.3685 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8529 -1.7400 1.6109 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4091 0.4387 0.3513 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8305 3.6177 2.5053 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.3257 -2.2614 -3.7560 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7988 -0.9334 1.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0136 2.2776 1.8636 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4597 -1.4834 -3.1206 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.2865 1.1672 2.6394 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1065 -1.2861 -1.6566 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7225 -0.9429 0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6048 1.5708 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8747 1.6876 2.8146 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6119 -1.1647 -1.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5784 -0.0921 1.1162 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6673 0.1875 1.6506 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1977 -1.3508 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7390 -1.1673 -0.7752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7741 -0.4579 -0.8531 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4080 -1.6967 -0.7729 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7944 -1.0727 -0.7312 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5740 -1.5857 0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4101 3.9031 0.4233 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2172 5.2984 4.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7082 -1.7249 -6.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6577 -1.3434 3.4208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 1.0505 -2.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -1.3449 -3.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9752 4.5677 1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1673 -3.5271 -3.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 -1.6032 2.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3423 1.9896 1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7032 -0.2923 -3.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3426 0.0107 1.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6970 -2.3170 -0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9641 2.6022 0.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6713 0.1437 2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9311 2.7240 3.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0663 -0.5814 -2.5948 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9842 0.6955 3.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8104 0.4112 0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 -0.7039 0.8926 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3779 -0.3459 -0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -2.9132 0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 49 1 1 1 0 0 0 50 2 1 1 0 0 0 51 3 1 6 0 0 0 52 4 1 6 0 0 0 53 5 1 1 0 0 0 54 6 1 1 0 0 0 7 56 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 25 2 0 0 0 0 11 26 2 0 0 0 0 12 15 1 0 0 0 0 30 12 1 6 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 50 1 0 0 0 0 15 53 1 0 0 0 0 31 16 1 1 0 0 0 35 16 1 6 0 0 0 32 17 1 6 0 0 0 17 49 1 0 0 0 0 18 33 1 0 0 0 0 18 54 1 0 0 0 0 19 36 1 0 0 0 0 19 51 1 0 0 0 0 27 20 1 1 0 0 0 20 57 1 0 0 0 0 28 21 1 6 0 0 0 21 58 1 0 0 0 0 22 29 1 0 0 0 0 22 70 1 0 0 0 0 23 49 1 0 0 0 0 23 59 2 0 0 0 0 24 52 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 56 1 0 0 0 0 27 37 1 0 0 0 0 27 71 1 0 0 0 0 28 38 1 0 0 0 0 28 72 1 0 0 0 0 29 39 1 0 0 0 0 29 73 1 1 0 0 0 30 50 1 0 0 0 0 30 52 1 0 0 0 0 31 50 1 0 0 0 0 31 53 1 0 0 0 0 32 51 1 0 0 0 0 32 55 1 0 0 0 0 33 51 1 0 0 0 0 33 61 1 6 0 0 0 34 52 1 0 0 0 0 34 75 1 1 0 0 0 35 55 1 0 0 0 0 35 77 1 0 0 0 0 36 49 1 0 0 0 0 36 74 1 1 0 0 0 37 40 1 0 0 0 0 37 62 1 6 0 0 0 38 41 1 0 0 0 0 38 63 1 1 0 0 0 39 44 1 0 0 0 0 39 64 1 1 0 0 0 40 42 1 0 0 0 0 40 65 1 1 0 0 0 41 43 1 0 0 0 0 41 66 1 6 0 0 0 42 46 1 0 0 0 0 42 67 1 6 0 0 0 43 47 1 0 0 0 0 43 68 1 1 0 0 0 44 48 1 0 0 0 0 44 76 1 6 0 0 0 45 69 2 0 0 0 0 45 74 1 0 0 0 0 46 71 1 0 0 0 0 46 73 1 1 0 0 0 47 72 1 0 0 0 0 47 76 1 1 0 0 0 48 70 1 0 0 0 0 48 75 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 77 1 6 0 0 0 M END > PHUB000159 > phytohub > CNC1=CC=CC=C1C(=O)O[C@H]1C[C@]2(C)[C@@H](O)C[C@]3(C)[C@@]4(O[C@@H]4C[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]34C)[C@@H]2C[C@@]1(C)C=O > InChI=1/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3/t27-,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44-,46+,47+,48+,49+,50+,51+,52+,53-,54+,55-/s2 > SYXUBXTYGFJFEH-RJSXSPONNA-N > C55H83NO21 > 1094.255 > 1093.545758697 > 21 > 160 > -8.859250525101845e-06 > 117.39313757555979 > 0 > 12 > 0 > 0 > (2S,3R,4aR,4bS,5aR,6aR,6bR,9S,10R,10aR,12aR,12bS,14S,14aS)-3-formyl-14-hydroxy-9-{[(2S,3R,4S,5S)-4-hydroxy-3,5-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}-10-(hydroxymethyl)-3,6b,10,12a,12b,14a-hexamethyl-icosahydro-1H-piceno[13,12b-b]oxiren-2-yl 2-(methylamino)benzoate > 1.30 > 0.04076328300000279 > -3.54 > 1 > 0 > 10 > 0 > 12.359977431687808 > 11.87477210832018 > 2.131699965973757 > 345.84000000000003 > 267.2505 > 14 > 0 > 3.14e-01 g/l > avenacin A-1 > 0 $$$$