Mrv0541 02241214232D 69 77 0 0 0 0 999 V2000 -3.1384 -4.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -3.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 -2.5679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -3.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8555 -4.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 3.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9537 1.8340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 4.1163 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 3.3831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 2.8124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 2.0787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5679 1.6708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 1.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 1.4261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 1.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 4.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 3.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6109 2.8938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8938 2.4046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 3.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 3.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 1.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 0.4482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -0.8555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 -1.2635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -0.9374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 1.9967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 1.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2036 2.7305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 3.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 3.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 4.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 4.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 5.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 4.6055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 3.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 3.7903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 4.5241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0787 -3.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3447 -3.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1002 -2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -2.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 -2.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -3.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7743 -3.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 -4.4429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0411 -4.2796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 -1.9973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -1.8340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -1.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -0.6109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 0.1223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 0.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 1.3447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 0.9368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 -4.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 -5.0947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -1.0188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6491 -0.2036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 -0.2036 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 2 65 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 58 1 0 0 0 0 5 6 1 0 0 0 0 5 52 1 0 0 0 0 6 7 1 0 0 0 0 6 65 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 68 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 51 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 49 50 2 0 0 0 0 49 54 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 53 54 2 0 0 0 0 53 56 1 0 0 0 0 54 55 1 0 0 0 0 57 58 2 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 65 66 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 M END > FDB018932 > foodb > OC(=O)C1C2OC(=O)C3=C(C(O)=C(O)C(O)=C13)C1=C3C(=C(O)C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)OC1COC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(C=C(O)C(O)=C4O)C(=O)OC1C2OC3=O > InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59) > ZTOKIAYQNMCRRX-UHFFFAOYSA-N > C42H26O27 > 962.6396 > 962.066145626 > 22 > 84.13043951561784 > 0 > 16 > 0 > 0 > 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-46-carboxylic acid > 3.07 > 2.3235816993333325 > -2.14 > 0 > 9 > -1 > 7.183426053225397 > 2.919867350088498 > -6.1773149939371175 > 472.2500000000001 > 217.56490000000005 > 1 > 0 > 7.01e+00 g/l > 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1³⁸,⁴².0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²³,²⁸.0³³,⁴⁵.0³⁴,³⁹]hexatetraconta-5(10),6,8,11(16),12,14,23(28),24,26,29,31,33(45),34(39),35,37-pentadecaene-46-carboxylic acid > 0 > FDB018932 > Vescalagincarboxylic acid $$$$