Mrv1652305221920402D 72 80 0 0 1 0 999 V2000 6.6427 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -3.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3192 0.4529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 -0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1304 -0.8281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 -2.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -0.6014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4589 -0.3017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -3.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6521 0.7009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5397 -1.4470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4344 -1.5951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2754 -2.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4885 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 -1.7461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 0.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -0.5326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 -0.2358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7628 -1.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3061 -3.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0998 0.3612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 -1.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0764 -2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -0.4597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -0.0984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 0.9529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9562 0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3193 -0.8754 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8472 -0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 1.1737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 -2.2685 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9878 -1.7456 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7992 -2.5947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4601 -0.3472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1136 -0.1318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9015 -3.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -2.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -1.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9712 0.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 -4.7818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7338 1.5218 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5790 -1.1890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1071 -3.5917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 0.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5545 -2.4824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8937 -2.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -0.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 -1.8013 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6706 0.5429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 1.6976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 0.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 -0.2803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5703 -0.1401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5717 1.9723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7327 0.4315 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 0.6751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 -4.0153 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5458 -2.8396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 -1.7666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 -0.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7133 -0.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1229 -2.9188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2113 -1.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9032 -2.7502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3492 -1.6060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 -0.0506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -1.9646 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -1.3359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0241 -3.3885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 11 4 1 0 0 0 0 12 5 1 0 0 0 0 13 6 1 0 0 0 0 13 12 1 0 0 0 0 14 7 1 0 0 0 0 15 14 1 0 0 0 0 17 16 1 0 0 0 0 18 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 2 0 0 0 0 20 19 1 0 0 0 0 21 8 2 0 0 0 0 22 9 2 0 0 0 0 23 10 2 0 0 0 0 24 12 2 0 0 0 0 24 21 1 0 0 0 0 25 13 2 0 0 0 0 25 22 1 0 0 0 0 26 14 2 0 0 0 0 26 23 1 0 0 0 0 27 15 1 0 0 0 0 28 16 2 0 0 0 0 29 17 1 0 0 0 0 30 20 2 0 0 0 0 31 20 1 0 0 0 0 32 27 2 0 0 0 0 32 28 1 0 0 0 0 33 29 2 0 0 0 0 33 30 1 0 0 0 0 34 11 1 0 0 0 0 35 31 1 0 0 0 0 36 34 1 0 0 0 0 36 35 1 0 0 0 0 37 5 1 0 0 0 0 38 7 1 0 0 0 0 39 6 1 0 0 0 0 40 18 1 0 0 0 0 41 19 1 0 0 0 0 42 8 1 0 0 0 0 43 9 1 0 0 0 0 44 10 1 0 0 0 0 45 21 1 0 0 0 0 46 22 1 0 0 0 0 47 23 1 0 0 0 0 48 24 1 0 0 0 0 49 25 1 0 0 0 0 50 26 1 0 0 0 0 51 27 1 0 0 0 0 52 28 1 0 0 0 0 53 29 1 0 0 0 0 54 30 1 0 0 0 0 55 31 1 0 0 0 0 56 32 1 0 0 0 0 57 33 1 0 0 0 0 58 37 2 0 0 0 0 59 38 2 0 0 0 0 60 39 2 0 0 0 0 61 40 2 0 0 0 0 62 41 2 0 0 0 0 63 4 1 0 0 0 0 63 37 1 0 0 0 0 64 11 1 0 0 0 0 64 38 1 0 0 0 0 65 34 1 0 0 0 0 65 39 1 0 0 0 0 66 35 1 0 0 0 0 66 41 1 0 0 0 0 67 36 1 0 0 0 0 67 40 1 0 0 0 0 11 68 1 1 0 0 0 31 69 1 6 0 0 0 34 70 1 6 0 0 0 35 71 1 6 0 0 0 36 72 1 1 0 0 0 M END > FDB018931 > foodb > [H][C@@]1(O)C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@]1([H])[C@@]1([H])OC(=O)C2=C(C(O)=C(O)C(O)=C32)C2=C(O)C(O)=C(O)C=C2C(=O)O[C@]2([H])COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@@]12[H] > InChI=1S/C41H26O26/c42-8-1-5-12(24(48)21(8)45)13-6(2-9(43)22(46)25(13)49)39(60)65-34-11(4-63-37(5)58)64-38(59)7-3-10(44)23(47)26(50)14(7)15-18-16(28(52)32(56)27(15)51)17-19-20(30(54)33(57)29(17)53)31(55)35(66-41(19)62)36(34)67-40(18)61/h1-3,11,31,34-36,42-57H,4H2/t11-,31-,34-,35+,36+/m1/s1 > UDYKDZHZAKSYCO-JLQXGYSZSA-N > C41H26O26 > 934.6295 > 934.071231004 > 21 > 93 > 81.3571472267036 > 0 > 16 > 0 > 0 > (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone > 2.74 > 2.0259335789999997 > -2.21 > 0 > 9 > -1 > 7.563872995015127 > 7.139480581657935 > -6.177204321276062 > 455.18000000000006 > 212.68650000000017 > 0 > 0 > 5.79e+00 g/l > (1R,2R,20R,42S,46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-hexadecahydroxy-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1^{38,42}.0^{2,20}.0^{5,10}.0^{11,16}.0^{23,28}.0^{33,45}.0^{34,39}]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone > 0 > FDB018931 > Castalagin $$$$