Mrv2104 06072104362D 67 74 0 0 1 0 999 V2000 17.5171 -23.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2400 -18.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8459 -17.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0882 -23.7019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5171 -25.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2078 -16.9999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.0882 -26.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6594 -25.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0263 -16.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8026 -26.5892 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9450 -24.1144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3872 -15.3236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9619 -14.8311 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9459 -26.1767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5999 -15.5698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7825 -16.5075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9459 -27.8266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5171 -28.6515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4516 -17.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3738 -27.4141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2378 -16.3084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5987 -14.6984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5666 -13.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5171 -21.0232 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.3213 -21.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9155 -20.5860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.6685 -19.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8191 -21.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5171 -22.8769 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2511 -20.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6793 -21.9501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8721 -21.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8308 -19.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2722 -19.1022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.7832 -20.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3213 -22.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8721 -22.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4085 -21.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1448 -19.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4021 -20.1586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6653 -18.5434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4527 -18.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1289 -22.7205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8026 -24.1144 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8026 -24.9393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0882 -25.3517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 20.4205 -17.2461 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.3738 -24.1144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3738 -24.9393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.8136 -16.6873 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.6594 -23.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5171 -26.1767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.9941 -15.8823 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3883 -16.1950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.7814 -15.6361 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2315 -26.5892 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.1757 -15.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2315 -27.4141 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4194 -16.3747 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8026 -27.4141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5171 -27.8266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6320 -16.6210 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.0882 -27.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0251 -16.0621 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.9930 -15.0110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2056 -15.2572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.1735 -14.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29 1 1 6 0 0 0 44 1 1 1 0 0 0 2 42 1 0 0 0 0 47 2 1 1 0 0 0 3 42 2 0 0 0 0 4 44 1 0 0 0 0 4 48 1 0 0 0 0 45 5 1 6 0 0 0 52 5 1 1 0 0 0 6 47 1 0 0 0 0 6 54 1 0 0 0 0 46 7 1 1 0 0 0 49 8 1 6 0 0 0 50 9 1 6 0 0 0 59 9 1 1 0 0 0 10 52 1 0 0 0 0 10 60 1 0 0 0 0 11 51 1 0 0 0 0 53 12 1 1 0 0 0 55 13 1 6 0 0 0 56 14 1 6 0 0 0 15 59 1 0 0 0 0 15 65 1 0 0 0 0 16 57 1 0 0 0 0 58 17 1 1 0 0 0 61 18 1 6 0 0 0 62 19 1 6 0 0 0 20 63 1 0 0 0 0 64 21 1 1 0 0 0 66 22 1 6 0 0 0 23 67 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 6 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 35 1 0 0 0 0 26 38 1 6 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 36 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 31 36 1 0 0 0 0 32 37 1 0 0 0 0 34 39 1 0 0 0 0 34 41 1 1 0 0 0 34 42 1 0 0 0 0 35 40 1 0 0 0 0 37 43 2 0 0 0 0 39 40 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 49 1 0 0 0 0 47 50 1 0 0 0 0 48 49 1 0 0 0 0 48 51 1 1 0 0 0 50 53 1 0 0 0 0 52 56 1 0 0 0 0 53 55 1 0 0 0 0 54 55 1 0 0 0 0 54 57 1 1 0 0 0 56 58 1 0 0 0 0 58 61 1 0 0 0 0 59 62 1 0 0 0 0 60 61 1 0 0 0 0 60 63 1 1 0 0 0 62 64 1 0 0 0 0 64 66 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 1 0 0 0 M END > PHUB002070 > phytohub > C[C@@]12CCC[C@](C)(C1CC[C@@]13CC(=C)[C@@](C1)(CCC23)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(30(55)26(51)20(14-47)62-38)64-36-32(57)28(53)24(49)18(12-45)60-36)23(43)6-10-44(17,16-43)67-39-35(31(56)27(52)21(15-48)63-39)65-37-33(58)29(54)25(50)19(13-46)61-37/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22?,23?,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37+,38+,39+,41-,42-,43-,44+/m1/s1 > RLLCWNUIHGPAJY-SUSMWBCFSA-N > C44H70O23 > 967.021 > 966.430788514 > 22 > 137 > -2.4218434625989347e-05 > 98.02872035869025 > 0 > 14 > 0 > 0 > (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > -1.43 > -3.9320440309999984 > -1.87 > 1 > 0 > 8 > 0 > 12.28980738317329 > 11.841370168477598 > -3.648674931615439 > 374.13000000000005 > 218.56279999999987 > 13 > 0 > 1.29e+01 g/l > (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl (1R,5R,9S,13S)-13-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylate > 0 $$$$