Mrv1652306202123163D 60 63 0 0 0 0 999 V2000 -0.5783 1.7817 6.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7916 2.7622 5.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9274 3.9667 5.4312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 2.1111 4.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 2.9702 2.9476 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0943 2.1035 1.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2905 1.1805 1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 1.6828 1.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4690 0.3095 0.4763 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6415 -0.4227 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -1.7329 1.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -2.3658 1.8006 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5728 -1.5043 2.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -2.7392 0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4418 -2.1939 -1.0991 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9225 -2.0585 -0.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4326 -3.1278 -2.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -4.3233 -2.2505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -2.3985 -3.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6067 -3.0273 -4.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9993 -1.1466 -3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 -0.9118 -1.7112 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5061 0.4223 -1.1032 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4679 1.4414 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 0.9354 -1.5457 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1571 0.9732 -3.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 2.3612 -1.0023 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5803 2.6376 -1.0056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 2.6901 0.3668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1673 4.0618 0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3951 1.0558 6.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 2.3141 7.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 1.2776 6.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 3.5300 3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 3.6778 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 0.6158 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 1.7574 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 0.4537 2.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 2.0898 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -0.2947 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 0.1844 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -3.2896 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -2.6104 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8457 -1.3938 3.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -3.3417 -0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -3.4250 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -2.9611 -0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -2.3101 -5.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4017 -3.4127 -5.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3143 -3.8585 -4.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -0.3733 -3.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1304 -0.9155 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3033 1.2393 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 0.2614 -1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 -0.0328 -3.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3427 1.4751 -3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 1.5097 -3.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 3.0731 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 3.5195 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6004 4.2080 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 21 19 2 0 0 0 0 19 17 1 0 0 0 0 17 15 1 0 0 0 0 8 29 1 0 0 0 0 6 8 1 0 0 0 0 29 6 1 0 0 0 0 23 9 1 0 0 0 0 25 23 1 0 0 0 0 9 10 1 0 0 0 0 23 22 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 4 2 1 0 0 0 0 12 13 1 0 0 0 0 11 14 1 0 0 0 0 22 52 1 1 0 0 0 15 14 1 0 0 0 0 23 24 1 1 0 0 0 15 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 29 30 1 1 0 0 0 9 8 1 0 0 0 0 8 39 1 1 0 0 0 6 5 1 1 0 0 0 29 27 1 0 0 0 0 15 16 1 1 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 2 1 1 0 0 0 0 27 28 1 0 0 0 0 22 21 1 0 0 0 0 2 3 2 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 25 54 1 1 0 0 0 27 58 1 6 0 0 0 9 40 1 6 0 0 0 10 41 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 21 51 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 24 53 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 30 60 1 0 0 0 0 16 47 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 28 59 1 0 0 0 0 M END > NP0038645 > NP-MRD > [H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](O[H])([C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@@]2(O[H])C1([H])[H])C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])OC(=O)C([H])([H])[H] > InChI=1S/C22H30O8/c1-10-5-15-20(27,17(10)25)7-13(8-23)6-14-16-19(4,9-30-12(3)24)22(16,29)18(26)11(2)21(14,15)28/h5-6,11,14-16,18,23,26-29H,7-9H2,1-4H3/t11-,14+,15-,16-,18-,19-,20-,21-,22-/m1/s1 > VTPNUNULKVERON-APOWTESASA-N > C22H30O8 > 422.474 > 422.194067926 > 7 > 60 > 43.91633075922745 > 1 > 5 > 0 > 0 > [(1S,2S,6R,10S,11R,12S,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-12-yl]methyl acetate > -0.05 > -1.6205284906666666 > -2.18 > 0 > 4 > 0 > 13.192325003388678 > 12.471646993380986 > -2.731613727731631 > 144.52 > 106.7036 > 4 > 1 > 2.80e+00 g/l > [(1S,2S,6R,10S,11R,12S,13S,14R,15R)-1,6,13,14-tetrahydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-12-yl]methyl acetate > 0 > NP0038645 > 16-hydroxyphorbol-16-acetate $$$$