Mrv1652305312218312D 59 64 0 0 1 0 999 V2000 6.9020 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6645 1.8414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9520 1.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6257 2.6619 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 1.9394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5657 2.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 1.4091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9955 2.2216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6645 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1395 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1395 -2.4454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3770 -1.7309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3770 -0.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1395 -1.0164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 1 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 1 0 0 0 5 7 1 0 0 0 0 7 8 1 6 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 11 13 1 0 0 0 0 5 13 1 0 0 0 0 13 14 1 6 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 1 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 18 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 26 30 1 0 0 0 0 30 31 1 1 0 0 0 30 32 1 1 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 11 34 1 0 0 0 0 17 34 1 0 0 0 0 34 35 1 6 0 0 0 7 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 36 41 1 0 0 0 0 2 41 1 0 0 0 0 41 42 1 6 0 0 0 41 43 1 6 0 0 0 44 43 1 1 0 0 0 44 45 1 6 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 6 0 0 0 47 49 1 1 0 0 0 49 50 1 0 0 0 0 47 51 1 0 0 0 0 51 52 1 1 0 0 0 51 53 1 6 0 0 0 51 54 1 0 0 0 0 54 55 1 6 0 0 0 54 56 1 1 0 0 0 54 57 1 0 0 0 0 44 57 1 0 0 0 0 57 58 1 1 0 0 0 57 59 1 1 0 0 0 M END > NP0137736 > NP-MRD > [H][C@]1(O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@]4(C(O)=O)[C@]([H])(O)C[C@@]32C)C(CO)(CO)[C@@]1([H])O[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O > InChI=1S/C36H58O12/c1-31(2)10-11-36(30(45)46)19(12-31)18-6-7-22-32(3)13-20(40)28(48-29-27(44)26(43)25(42)21(15-37)47-29)35(16-38,17-39)23(32)8-9-33(22,4)34(18,5)14-24(36)41/h6,19-29,37-44H,7-17H2,1-5H3,(H,45,46)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32+,33+,34+,36+/m0/s1 > HPVWWHYNAAZHQR-KNSUCORESA-N > C36H58O12 > 682.848 > 682.392827308 > 12 > 106 > 74.7174794945856 > 0 > 9 > 0 > 0 > (4aR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid > -0.043259199666666776 > 1 > 6 > -1 > 12.20317856534143 > 4.608656376101123 > -2.822223474677881 > 217.59999999999997 > 172.46420000000003 > 6 > 0 > (4aR,5R,6aS,6bR,8aR,10R,11S,12aR,12bR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid > 0 > NP0137736 > 3-O-beta-D-Glucopyranosylplatycodigenin $$$$