Mrv2104 01252314472D 78 86 0 0 1 0 999 V2000 11.7075 -4.3850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9931 -4.7975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9931 -5.6224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7075 -6.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4219 -5.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4219 -4.7975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.1365 -4.3850 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1365 -6.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8509 -5.6224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8509 -4.7975 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8509 -3.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1365 -3.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5654 -3.5600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.5418 -4.4321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.4055 -4.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8548 -3.9054 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8027 -2.5716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3356 -3.2643 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.6289 -3.6201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5966 -2.7958 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.4546 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5966 -1.9707 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3112 -3.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0256 -2.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7402 -3.2083 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.7402 -4.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5892 -1.7747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4381 -4.4888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1220 -4.0612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5654 -5.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5654 -2.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4219 -3.9725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2786 -6.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8509 -3.9725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1365 -5.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5641 -5.6224 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5641 -4.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 -4.3851 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1351 -4.7976 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1352 -5.6226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8496 -6.0351 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4207 -6.0352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8495 -3.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 -3.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4206 -4.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7062 -3.9727 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7061 -3.1477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 -2.7352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2772 -3.1477 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2772 -3.9728 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9917 -4.3852 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5628 -4.3853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 -1.9103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -5.2102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 -2.7353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8497 -6.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 -7.2726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4208 -6.8601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7064 -7.2726 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7064 -8.0976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4207 -8.5101 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1353 -8.0976 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4208 -9.3351 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 -6.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8498 -8.5102 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 -8.5101 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1691 -3.2083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.8825 -2.7939 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.8804 -1.9689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.5981 -3.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5939 -1.5546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 22.3115 -2.7902 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.3094 -1.9652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1607 -1.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0235 -1.5486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.5921 -0.7335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0235 -3.1987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0235 -4.0237 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 18 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 13 14 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 17 20 1 0 0 0 0 18 16 1 0 0 0 0 20 22 1 6 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 21 25 1 0 0 0 0 25 26 1 6 0 0 0 17 27 1 6 0 0 0 16 28 1 6 0 0 0 18 29 1 6 0 0 0 14 30 1 6 0 0 0 13 31 1 1 0 0 0 6 32 1 1 0 0 0 3 33 1 1 0 0 0 10 34 1 1 0 0 0 7 35 1 6 0 0 0 41 36 1 0 0 0 0 37 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 1 0 0 0 38 43 1 1 0 0 0 43 44 1 0 0 0 0 41 56 1 6 0 0 0 39 45 1 6 0 0 0 46 45 1 1 0 0 0 51 46 1 0 0 0 0 47 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 6 0 0 0 48 53 1 6 0 0 0 51 54 1 6 0 0 0 49 55 1 1 0 0 0 62 57 1 0 0 0 0 58 57 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 6 0 0 0 59 64 1 6 0 0 0 62 65 1 6 0 0 0 60 66 1 1 0 0 0 36 33 1 1 0 0 0 57 56 1 1 0 0 0 68 67 1 1 0 0 0 69 68 1 0 0 0 0 70 68 1 0 0 0 0 71 69 1 0 0 0 0 72 70 1 0 0 0 0 73 71 1 0 0 0 0 73 72 1 0 0 0 0 69 74 1 6 0 0 0 73 75 1 6 0 0 0 71 76 1 1 0 0 0 72 77 1 1 0 0 0 77 78 1 0 0 0 0 21 67 1 0 0 0 0 M END > PHUB002575 > phytohub > [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@](O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O > InChI=1S/C51H84O22/c1-20(19-65-45-39(60)38(59)35(56)30(17-52)69-45)9-14-51(64)21(2)32-29(73-51)16-28-26-8-7-24-15-25(10-12-49(24,5)27(26)11-13-50(28,32)6)68-48-44(72-47-41(62)37(58)34(55)23(4)67-47)42(63)43(31(18-53)70-48)71-46-40(61)36(57)33(54)22(3)66-46/h7,20-23,25-48,52-64H,8-19H2,1-6H3/t20-,21+,22+,23+,25+,26-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36-,37-,38+,39-,40-,41-,42+,43-,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1 > LVTJOONKWUXEFR-UEZXSUPNSA-N > C51H84O22 > 1049.211 > 1048.545424345 > 22 > 157 > 0.0038346418783984453 > 113.5371159509109 > 0 > 13 > 0 > 0 > (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > -0.22 > -1.223920767666666 > -3.07 > 1 > 0 > 9 > 0 > 11.957788074375062 > 11.505555253225195 > -3.6765054853651766 > 346.06 > 250.34180000000012 > 14 > 0 > 8.96e-01 g/l > (2S,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-4-hydroxy-6-{[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol > 0 $$$$