Mrv2104 08242113412D 78 86 0 0 0 0 999 V2000 0.4260 -0.0591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 -0.8483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -0.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -0.4204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 -1.2075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -1.8151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -2.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -1.6355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -2.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -1.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 -1.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -1.0771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9983 -1.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8023 -0.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -0.7702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 0.3545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 0.1940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -0.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4912 0.1506 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 0.9742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7047 1.3437 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 2.5367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 3.3603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 2.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 3.4448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 2.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 2.7058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 3.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 3.8989 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9359 4.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1983 5.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 4.6379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 5.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 4.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 5.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 3.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1488 3.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 1.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8688 1.0587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 1.5128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2952 1.1432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9840 1.5973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7217 1.2278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7705 0.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 2.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6240 2.8749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 2.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6422 3.4853 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 3.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 -1.8792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -3.0834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0721 -3.5275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0351 -4.3517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7303 -4.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6933 -5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -4.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 -4.8600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4996 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2319 -3.2116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 -3.1475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 -2.3233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5737 -1.9433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -2.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0012 -2.0075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6964 -2.4516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6594 -3.2758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7705 -0.8033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -0.7391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 0.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -1.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -0.6750 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 2 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 11 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 2 19 1 0 0 0 0 11 19 1 0 0 0 0 15 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 30 39 1 0 0 0 0 39 40 1 0 0 0 0 28 41 1 0 0 0 0 21 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 43 52 1 0 0 0 0 52 53 1 0 0 0 0 6 54 1 0 0 0 0 54 55 2 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 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 59 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 57 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 70 73 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 68 77 1 0 0 0 0 77 78 1 0 0 0 0 M END > PHUB002069 > phytohub > CC12CCCC(C)(C1CCC13CC(=C)C(C1)(CCC23)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O > InChI=1/C50H80O28/c1-18-11-49-9-5-24-47(2,7-4-8-48(24,3)46(68)77-44-39(34(64)29(59)22(15-54)72-44)75-42-36(66)32(62)27(57)20(13-52)70-42)25(49)6-10-50(18,17-49)78-45-40(76-43-37(67)33(63)28(58)21(14-53)71-43)38(30(60)23(16-55)73-45)74-41-35(65)31(61)26(56)19(12-51)69-41/h19-45,51-67H,1,4-17H2,2-3H3 > RPYRMTHVSUWHSV-UHFFFAOYNA-N > C50H80O28 > 1129.162 > 1128.483611936 > 27 > 158 > -3.4227934423726054e-05 > 113.41551895841187 > 0 > 17 > 0 > 0 > 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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 > -1.89 > -5.702879676666665 > -1.69 > 1 > 0 > 9 > 0 > 12.180694477906524 > 11.750581418900856 > -3.6555430198915224 > 453.28000000000014 > 250.97610000000012 > 16 > 0 > 2.30e+01 g/l > 4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 13-{[5-hydroxy-6-(hydroxymethyl)-3,4-bis({[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 $$$$