Mrv2104 05272302052D 21 21 0 0 0 0 999 V2000 -0.5426 5.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7141 4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1011 3.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 3.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 2.5945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8952 4.3015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 3.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 2.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 2.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3649 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7939 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 1.5395 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 6.7939 0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 4 0 0 0 3 4 2 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 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 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 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 6 11 1 0 0 0 0 M CHG 1 20 -1 M END > NP0339788 > NP-MRD > CCC=CCC1C(CCCCCCCC([O-])=O)C=CC1=O > InChI=1/C18H28O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,13-16H,2,4-6,8-12H2,1H3,(H,20,21)/p-1 > PMTMAFAPLCGXGK-UHFFFAOYNA-M > C18H27O3 > 291.412 > 291.196568309 > 3 > 48 > 34.58156831505268 > 0 > 0 > -1 > 1 > 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate > 5.079546357333333 > 0 > 1 > -1 > 17.8014209794107 > 4.784583565856912 > -4.934463579077429 > 57.199999999999996 > 98.0929 > 11 > 0 > 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate > 0 > NP0339788 > 12-oxo-cis-10,15-phytodienoate $$$$