Mrv0541 02241212532D 68 71 0 0 0 0 999 V2000 2.8579 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.9846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.9846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -4.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -5.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -5.8721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -6.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.1096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.9346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.6971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.8721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.9221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -1.7471 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6664 -1.0326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -1.0326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9039 -0.3181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 0.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 1.1108 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4914 1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 2.5398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4914 3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 3.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 2.5398 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1414 3.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 1.8253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9664 1.8253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 1.1108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1414 0.3964 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9039 -1.7471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7289 -1.7471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4914 -2.4615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9039 -3.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 -2.4615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2539 -3.1760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.1096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -7.8240 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9520 -7.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3645 -8.5385 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1895 -8.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -9.2530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3645 -9.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -9.2530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 -9.9674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -8.5385 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1105 -8.5385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -7.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -7.4115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3164 -6.5865 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0309 -6.1740 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0309 -5.3490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 -4.9365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 -6.5865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4599 -6.1740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7454 -7.4115 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4599 -7.8240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0309 -7.8240 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0309 -8.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 1 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 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 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 1 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 1 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 1 0 0 0 32 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 6 0 0 0 34 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 29 38 1 0 0 0 0 38 39 1 6 0 0 0 26 40 1 0 0 0 0 40 41 1 6 0 0 0 40 42 1 0 0 0 0 42 43 1 1 0 0 0 42 44 1 0 0 0 0 24 44 1 0 0 0 0 44 45 1 6 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 1 0 0 0 53 55 1 0 0 0 0 47 55 1 0 0 0 0 55 56 1 6 0 0 0 20 46 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 1 0 0 0 61 62 1 0 0 0 0 60 63 1 0 0 0 0 63 64 1 6 0 0 0 63 65 1 0 0 0 0 65 66 1 1 0 0 0 65 67 1 0 0 0 0 58 67 1 0 0 0 0 67 68 1 6 0 0 0 50 57 1 0 0 0 0 7 23 1 0 0 0 0 24 23 1 1 0 0 0 29 28 1 1 0 0 0 58 57 1 1 0 0 0 47 46 1 1 0 0 0 M END > CHEM025811 > chemdb > 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-AJOOKPIUSA-N > C44H64O24 > 976.9646 > 976.378752976 > 22 > 98.68879242233092 > 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 (2Z,4E,6E,8E,10Z,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 > 391.2000000000001 > 233.4858000000001 > 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 (2Z,4E,6E,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate > 0 > 13-cis-Crocin $$$$