Mrv0541 02231219313D 57 59 0 0 1 0 999 V2000 7.6345 -13.6388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 -12.9613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7935 -12.9864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5045 -11.6314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 -11.6565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6635 -10.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6200 -14.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -13.6137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 -10.9538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6780 -9.6490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9670 -11.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 -9.6742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4552 -19.7885 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4432 -21.1043 -0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6067 -19.1398 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5827 -21.7713 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7323 -19.8066 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7203 -21.1224 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3296 -19.1217 -0.6248 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1780 -19.7704 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0664 -19.1036 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9149 -19.7524 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7893 -19.0855 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6378 -19.7343 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5122 -19.0674 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3607 -19.7162 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2211 -19.0492 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0975 -19.6982 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9580 -19.0312 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8204 -19.6800 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8084 -20.9958 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6809 -19.0131 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5433 -19.6619 0.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4038 -18.9949 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2802 -19.6439 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2682 -20.9597 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1406 -18.9769 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0031 -19.6258 0.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0784 -17.7879 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5242 -17.7517 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7294 -19.6152 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8635 -18.9588 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5864 -18.9407 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5984 -17.6249 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8755 -17.6431 0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7499 -16.9762 0.8193 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1599 -21.1003 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1481 -17.6469 0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 -20.9452 0.7721 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -19.5949 0.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4532 -16.9486 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7645 -15.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5753 -23.1012 -0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4198 -23.7598 -0.8202 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8673 -21.7956 -0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8908 -19.1534 -0.8589 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6212 -17.8098 -0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 6 1 0 0 0 0 1 7 1 1 0 0 0 2 8 1 6 0 0 0 4 9 1 1 0 0 0 6 10 1 6 0 0 0 5 11 1 1 0 0 0 12 11 1 0 0 0 0 15 13 1 0 0 0 0 13 19 1 1 0 0 0 14 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 18 17 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 2 0 0 0 0 39 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 2 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 40 25 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 28 1 0 0 0 0 30 29 2 0 0 0 0 32 30 1 0 0 0 0 31 30 1 0 0 0 0 33 32 2 0 0 0 0 34 33 1 0 0 0 0 35 34 2 0 0 0 0 37 35 1 0 0 0 0 36 35 1 0 0 0 0 38 37 1 0 0 0 0 42 38 1 1 0 0 0 43 41 1 0 0 0 0 42 41 1 0 0 0 0 45 42 1 0 0 0 0 44 43 1 0 0 0 0 46 44 1 0 0 0 0 46 45 1 0 0 0 0 47 20 2 0 0 0 0 48 37 2 0 0 0 0 49 41 1 6 0 0 0 43 50 1 1 0 0 0 51 44 1 6 0 0 0 46 52 1 1 0 0 0 7 52 1 0 0 0 0 16 53 1 1 0 0 0 54 53 1 0 0 0 0 18 55 1 6 0 0 0 17 56 1 1 0 0 0 15 57 1 6 0 0 0 M END > CHEM032453 > chemdb > C\C(\C=C\C=C(/C)C(=O)OC1OC(CO)C(O)C(O)C1O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)OC1O[C@@H](COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O > InChI=1S/C38H54O19/c1-18(11-7-13-20(3)34(50)56-37-32(48)29(45)26(42)23(16-40)54-37)9-5-6-10-19(2)12-8-14-21(4)35(51)57-38-33(49)30(46)27(43)24(55-38)17-52-36-31(47)28(44)25(41)22(15-39)53-36/h5-14,22-33,36-49H,15-17H2,1-4H3/b6-5+,11-7+,12-8+,18-9+,19-10+,20-13+,21-14+/t22-,23?,24+,25-,26?,27?,28+,29?,30?,31-,32?,33?,36-,37?,38?/m1/s1 > CZSBHMFVVLYIQQ-AUXQCMSZSA-N > C38H54O19 > 814.824 > 814.325929546 > 17 > 84.28905360986352 > 0 > 11 > 0 > 0 > 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[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 > 0.75 > -1.440101935 > -3.43 > 1 > 3 > 0 > 12.19165258627106 > 11.74605090981471 > -3.648398008468183 > 312.05 > 201.07250000000016 > 17 > 0 > 3.06e-01 g/l > 3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (6S)-3,4,5-trihydroxy-6-({[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 > Crocin 2 > 55750-84-0 $$$$