Mrv2104 06072104352D 57 63 0 0 1 0 999 V2000 24.6386 -12.1970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0498 -12.9122 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0524 -11.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8748 -12.9136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8773 -11.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2886 -12.1999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3513 -12.9483 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.8178 -13.6514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7966 -12.1812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.6441 -13.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1103 -12.1980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.7729 -12.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5164 -11.4343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3763 -11.4085 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2188 -12.9072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9717 -12.1698 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25.4636 -12.1985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 23.7871 -10.6931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2911 -10.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0953 -12.3729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1800 -13.1935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4258 -13.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6421 -13.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9038 -13.0362 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 21.3905 -13.6821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.0854 -12.9319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5859 -13.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7675 -13.4842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2681 -14.1409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4497 -14.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1308 -13.2757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6303 -12.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4487 -12.7234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9481 -12.0668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3114 -11.8582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3124 -13.1714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9502 -14.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2691 -15.4541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5890 -17.5282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7706 -17.4239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0885 -16.8716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4517 -16.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7696 -16.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9512 -16.0064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6323 -15.2455 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1318 -14.5889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9069 -16.9758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4064 -16.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2711 -18.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4527 -17.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9532 -18.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2721 -19.3937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1349 -18.5286 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6354 -19.1852 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.9788 -18.6857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1359 -19.8418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2920 -19.6847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 1 2 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 7 12 1 1 0 0 0 13 14 1 0 0 0 0 7 9 1 0 0 0 0 14 9 1 0 0 0 0 1 15 1 1 0 0 0 9 16 1 6 0 0 0 2 17 1 6 0 0 0 14 18 1 6 0 0 0 19 5 2 0 0 0 0 6 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 4 1 0 0 0 0 7 23 1 0 0 0 0 23 24 1 0 0 0 0 24 11 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 6 0 0 0 26 27 1 0 0 0 0 27 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 28 1 0 0 0 0 33 34 1 0 0 0 0 32 35 1 0 0 0 0 31 36 1 0 0 0 0 30 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 38 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 41 47 1 0 0 0 0 47 48 1 0 0 0 0 40 49 1 0 0 0 0 49 50 2 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 4 0 0 0 54 56 1 4 0 0 0 54 57 1 4 0 0 0 M END > PHUB002055 > phytohub > [H]C([H])([H])OC(=O)\C=C\C1=CC(OC)=C(OCC2OC(OC[C@@]3(O)C[C@]45C[C@H]3C[C@H](O)[C@@]4([H])[C@]3([H])CC(=O)C4=C(C=CO4)[C@@]3([H])CC5)C(O)C(O)C2O)C(OC)=C1 > InChI=1S/C37H46O14/c1-45-25-10-18(4-5-28(40)47-3)11-26(46-2)34(25)49-15-27-30(41)31(42)32(43)35(51-27)50-17-37(44)16-36-8-6-20-21-7-9-48-33(21)24(39)13-22(20)29(36)23(38)12-19(37)14-36/h4-5,7,9-11,19-20,22-23,27,29-32,35,38,41-44H,6,8,12-17H2,1-3H3/b5-4+/t19-,20-,22-,23+,27?,29-,30?,31?,32?,35?,36+,37+/m1/s1 > IUKGLEWESBGLBL-XCJKRFKGSA-N > C37H46O14 > 714.761 > 714.288756161 > 12 > 97 > -7.612288906606729e-06 > 74.58808160428856 > 0 > 5 > 0 > 0 > methyl (2E)-3-{4-[(6-{[(1S,4S,12R,13S,14S,16S,17R)-14,17-dihydroxy-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dimethoxyphenyl}prop-2-enoate > 1.30 > 0.8697892489999999 > -3.57 > 1 > 0 > 7 > 0 > 13.112178610881601 > 12.199496512553864 > -2.838772282440596 > 203.80999999999995 > 177.67059999999995 > 11 > 0 > 1.92e-01 g/l > methyl (2E)-3-{4-[(6-{[(1S,4S,12R,13S,14S,16S,17R)-14,17-dihydroxy-10-oxo-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6-dien-17-yl]methoxy}-3,4,5-trihydroxyoxan-2-yl)methoxy]-3,5-dimethoxyphenyl}prop-2-enoate > 0 $$$$