Mrv1652304292204212D 31 33 0 0 1 0 999 V2000 -2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5724 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 1.0980 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1354 0.3443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3149 0.4305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -0.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5479 -1.7991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -1.0846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2556 0.8430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 0.7526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 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 1 6 1 0 0 0 0 6 7 1 6 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 5 14 1 1 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 4 16 1 0 0 0 0 15 17 1 6 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 14 21 1 1 0 0 0 21 22 1 0 0 0 0 14 22 1 0 0 0 0 4 23 1 6 0 0 0 3 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 29 31 1 0 0 0 0 M END > NP0081392 > NP-MRD > CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]3(CO3)[C@H](C[C@]12O)OC(C)=O > InChI=1S/C22H32O9/c1-12(2)6-17(24)27-9-15-10-28-20(31-18(25)7-13(3)4)19-21(15,26)8-16(30-14(5)23)22(19)11-29-22/h10,12-13,16,19-20,26H,6-9,11H2,1-5H3/t16-,19-,20-,21-,22+/m0/s1 > AOLKDXFBABOMHP-ADNIJMRFSA-N > C22H32O9 > 440.489 > 440.20463261 > 6 > 63 > 45.3649933200352 > 1 > 1 > 0 > 1 > [(1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a-hydroxy-1-[(3-methylbutanoyl)oxy]-4a,5,6,7a-tetrahydro-1H-spiro[cyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate > 1.99 > 0.7588054133333325 > -3.02 > 1 > 3 > 0 > 13.492959810384061 > -3.4579793789380107 > 120.89000000000001 > 105.88839999999998 > 11 > 1 > 4.20e-01 g/l > (1S,4aR,6S,7R,7aS)-6-(acetyloxy)-4a-hydroxy-1-[(3-methylbutanoyl)oxy]-1,5,6,7a-tetrahydrospiro[cyclopenta[c]pyran-7,2'-oxirane]-4-ylmethyl 3-methylbutanoate > 0 > NP0081392 > 5-Hydroxydidrovaltrate $$$$