Mrv2104 06072104352D 42 46 0 0 1 0 999 V2000 16.0314 -18.7780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7957 -18.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5270 -13.6280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5102 -19.2617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5008 -16.8610 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.8001 -16.0261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8743 -17.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1937 -17.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5396 -17.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2452 -15.3926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3668 -18.0242 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.6625 -16.9576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6617 -15.8492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1964 -16.5233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4334 -15.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1376 -16.3195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0812 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0558 -15.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5241 -14.6162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9004 -14.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9911 -13.9864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1793 -14.1331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0758 -14.8843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8450 -14.0922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5102 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2246 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9391 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6536 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3681 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0825 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7970 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5115 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2259 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9404 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6549 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3694 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0838 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7983 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5128 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2272 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9417 -18.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6562 -18.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 1 1 1 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 6 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 1 0 0 0 10 19 1 0 0 0 0 11 17 1 6 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 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 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 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 41 42 1 0 0 0 0 M END > PHUB002036 > phytohub > CCCCCCCCCCCCCCCCCC(=O)OC[C@]1(O)C[C@]23CC1CCC2[C@@]1(C)C=CC2=C(C=CO2)C1CC3 > InChI=1S/C38H60O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(39)42-29-38(40)28-37-25-21-32-31-23-26-41-33(31)22-24-36(32,2)34(37)20-19-30(38)27-37/h22-24,26,30,32,34,40H,3-21,25,27-29H2,1-2H3/t30?,32?,34?,36-,37-,38+/m0/s1 > OLTNJPOJIQNIFK-JYWPBKCASA-N > C38H60O4 > 580.894 > 580.449160412 > 2 > 102 > -1.767332540837176e-07 > 73.7117669089853 > 0 > 1 > 0 > 0 > [(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl octadecanoate > 9.21 > 10.363904819999998 > -5.71 > 1 > 0 > 5 > 0 > 13.752198991897757 > -2.792598844970369 > 59.67 > 172.30610000000001 > 19 > 0 > 1.12e-03 g/l > [(1S,12R,17S)-17-hydroxy-12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,10-trien-17-yl]methyl octadecanoate > 0 $$$$