Mrv1652306242119523D 73 75 0 0 0 0 999 V2000 -7.0328 1.8412 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 1.2286 -0.2707 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7169 1.6130 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 -0.2620 -0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2743 -0.8930 -1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6641 -0.9560 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5087 -0.3667 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -1.0947 1.2395 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7354 -2.4110 1.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 -0.9872 0.2182 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0023 0.5298 0.0399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3431 0.5395 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -0.5857 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3813 -0.7898 -0.8187 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8307 0.3984 -1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2693 0.8366 -2.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 0.2002 -3.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 0.9980 -0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 2.2127 -1.2739 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6621 2.5552 -0.3621 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2742 3.6112 0.4999 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2983 1.4376 0.3706 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6421 0.1120 0.3113 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1300 0.2904 0.3392 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6467 0.9257 1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 -1.0411 0.1583 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4647 -1.9577 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -2.0740 -1.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -1.4765 0.4674 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5128 -1.2985 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2993 -2.9045 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -3.2722 -0.7925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -3.8845 0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1149 2.8555 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8517 1.1882 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0918 1.9079 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3695 1.7189 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 0.7194 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2778 2.0214 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0159 2.4143 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6818 -0.4538 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1684 -0.3542 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 -1.9264 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4707 -0.9959 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7083 -2.0312 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 0.6802 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -0.4524 2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 -2.2263 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 -2.8301 2.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0241 -3.1513 0.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6527 -1.3875 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 0.9411 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 1.0691 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 1.4375 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -1.6335 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 1.7133 -3.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 3.0588 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 2.1847 -2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 3.0413 -0.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 4.1502 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4198 1.7593 1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3756 1.2749 0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 -0.5005 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8944 -0.3638 -0.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 1.4938 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 1.5207 1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 0.1432 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -1.5145 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1447 -2.5346 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 -2.1504 2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1246 -0.3854 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -1.2021 2.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0485 -4.2746 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 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 12 13 2 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 2 0 0 0 0 15 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 1 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 13 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 6 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 29 10 1 0 0 0 0 26 14 1 0 0 0 0 24 18 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 37 1 1 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 1 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 1 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 6 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 54 1 0 0 0 0 14 55 1 6 0 0 0 16 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 6 0 0 0 21 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 68 1 1 0 0 0 27 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 33 73 1 0 0 0 0 M END > NP0014026 > NP-MRD > [H]OC(=O)[C@]1(C(=C([H])C([H])([H])[C@]1([H])[C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C(C([H])=O)=C2C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]1([H])C([H])=O)C([H])([H])[H] > InChI=1S/C28H40O5/c1-16(2)17(3)7-8-18(4)21-9-10-22(28(21,6)26(32)33)25-20(14-29)23-13-19(31)11-12-27(23,5)24(25)15-30/h7-8,10,14-19,21,24-25,31H,9,11-13H2,1-6H3,(H,32,33)/b8-7+/t17-,18+,19-,21+,24+,25+,27-,28+/m0/s1 > JOTHWTICYBJQAR-BMMUFOGCSA-N > C28H40O5 > 456.623 > 456.287574388 > 5 > 73 > 51.64472323609624 > 1 > 2 > 0 > 0 > (1R,5R)-2-[(1R,2S,5S,7aR)-1,3-diformyl-5-hydroxy-7a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-yl]-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopent-2-ene-1-carboxylic acid > 4.56 > 3.8968036086666684 > -4.70 > 1 > 3 > -1 > 17.879701650727846 > 4.558012821059494 > -1.3705243033975751 > 91.66999999999999 > 131.88979999999998 > 8 > 1 > 9.18e-03 g/l > (1R,5R)-2-[(2S,3R,3aR,6S)-1,3-diformyl-6-hydroxy-3a-methyl-2,3,4,5,6,7-hexahydroinden-2-yl]-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-1-methylcyclopent-2-ene-1-carboxylic acid > 0 > NP0014026 > Solanioic acid $$$$