Mrv1652304292202322D 46 51 0 0 1 0 999 V2000 6.0770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2520 1.1270 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 3.6020 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 1 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 2.7770 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5395 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 -1.0164 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 -0.1105 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 2 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1558 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8266 1.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1105 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 -3.1599 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7605 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7605 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7605 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -3.8743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -1.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7766 -0.7392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -1.1265 0.0000 C 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 6.4895 1.8414 0.0000 O 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 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 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 4 10 1 6 0 0 0 8 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 7 14 1 6 0 0 0 15 12 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 11 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 15 22 1 0 0 0 0 22 23 1 6 0 0 0 22 24 1 1 0 0 0 21 25 1 1 0 0 0 16 26 1 6 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 28 1 6 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 29 34 1 0 0 0 0 34 35 1 1 0 0 0 33 36 1 6 0 0 0 32 37 1 1 0 0 0 31 38 1 6 0 0 0 38 39 1 0 0 0 0 11 40 1 1 0 0 0 8 41 1 6 0 0 0 5 42 1 6 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 2 45 1 1 0 0 0 1 46 1 1 0 0 0 M END > NP0079528 > NP-MRD > C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21-,22+,23-,24-,25+,26-,27-,28-,29+,32+,33-,34-,35-,36+/m1/s1 > MLKQAGPAYHTNQQ-FUZXVMJXSA-N > C36H58O10 > 650.85 > 650.402998068 > 9 > 104 > 71.71171382511892 > 0 > 7 > 0 > 0 > (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate > 3.07 > 2.001580214333333 > -3.86 > 0 > 6 > 0 > 13.058478901625712 > 12.178050822229903 > -2.9810936801758814 > 177.14 > 169.09580000000008 > 4 > 0 > 8.91e-02 g/l > (2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (1R,2R,4aS,6aS,6bR,8aR,10S,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate > 0 > NP0079528 > (+)-Kaji-ichigoside F1 $$$$