Crocin Mrv1572001071617042D Mrv0541 05141315032D 68 71 0 0 1 0 999 V2000 4.2365 -4.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2407 5.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -5.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6682 5.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8117 5.7751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -4.5376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0973 7.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -7.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8117 4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2407 3.3001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2365 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6682 7.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0944 -7.8377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -2.8876 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6697 4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2393 7.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -7.0127 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2393 5.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -5.3626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.6697 6.6001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8089 -4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9538 4.1251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -5.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3827 5.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3827 6.6001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3799 -6.6001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.5262 4.5376 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9509 -3.3001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2365 -2.8876 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2407 4.1251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.6682 7.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0944 -7.0127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9509 -4.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5262 5.3626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5220 -3.3001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9552 4.5376 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5220 -4.1251 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.9552 5.3626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8089 -6.6001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.9538 6.6001 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.0973 5.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6655 -5.3626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9538 5.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8089 -5.7751 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8075 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6697 5.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5234 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2393 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 -4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5248 4.1251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9524 -4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8103 4.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5248 3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2379 -3.3001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8103 2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9524 -2.8876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8103 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9524 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0958 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0958 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6668 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 1 39 1 0 0 0 0 2 36 1 0 0 0 0 2 40 1 0 0 0 0 3 25 1 0 0 0 0 3 46 1 0 0 0 0 4 26 1 0 0 0 0 4 45 1 0 0 0 0 36 5 1 6 0 0 0 5 43 1 0 0 0 0 35 6 1 6 0 0 0 6 44 1 0 0 0 0 27 7 1 6 0 0 0 28 8 1 6 0 0 0 29 9 1 1 0 0 0 30 10 1 1 0 0 0 32 11 1 6 0 0 0 31 12 1 6 0 0 0 33 13 1 1 0 0 0 34 14 1 1 0 0 0 37 15 1 1 0 0 0 38 16 1 1 0 0 0 42 17 1 6 0 0 0 41 18 1 6 0 0 0 45 19 1 1 0 0 0 19 50 1 0 0 0 0 46 20 1 1 0 0 0 20 49 1 0 0 0 0 21 48 1 0 0 0 0 22 47 1 0 0 0 0 23 49 2 0 0 0 0 24 50 2 0 0 0 0 25 28 1 0 0 0 0 25 44 1 1 0 0 0 26 27 1 0 0 0 0 26 43 1 1 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 29 32 1 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 37 1 0 0 0 0 32 38 1 0 0 0 0 33 42 1 0 0 0 0 34 41 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 39 47 1 6 0 0 0 40 48 1 6 0 0 0 41 46 1 0 0 0 0 42 45 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 51 53 1 0 0 0 0 51 56 2 0 0 0 0 52 54 1 0 0 0 0 52 55 2 0 0 0 0 55 57 1 0 0 0 0 56 58 1 0 0 0 0 57 59 2 0 0 0 0 58 60 2 0 0 0 0 59 61 1 0 0 0 0 60 62 1 0 0 0 0 61 63 1 0 0 0 0 61 65 2 0 0 0 0 62 64 1 0 0 0 0 62 66 2 0 0 0 0 65 68 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 M END > DB11874 > drugbank > C\C(\C=C\C=C(/C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 > SEBIKDIMAPSUBY-RTJKDTQDSA-N > C44H64O24 > 976.972 > 976.378752941 > 22 > 132 > 99.46760195028446 > 0 > 14 > 0 > 0 > bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate > -0.02 > -3.210937580666667 > -3.24 > 1 > 4 > 0 > 12.088030392139236 > 11.668685014311508 > -3.678613072130494 > 391.20000000000005 > 233.48580000000015 > 20 > 0 > 5.67e-01 g/l > bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate > 0 > DB11874 > investigational > Crocin $$$$