Mrv1533004171508502D 69 76 0 0 0 0 999 V2000 1.9785 0.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 -0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4451 -1.2423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7841 -0.4901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6467 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 1.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 2.0516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8853 0.9240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -0.5802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0395 0.2298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 -1.3879 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -1.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -1.3118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7785 -1.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5774 -1.2588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8896 -0.4461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1382 -1.8639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7693 -1.3325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5450 -1.6133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1775 -1.0238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6897 -2.4255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5515 -2.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0586 -2.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3971 -3.8773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2829 -2.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9655 -3.4376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7110 -3.7909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6033 -3.3844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 -4.6132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2952 -5.3131 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 -5.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1317 -5.9480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3536 -4.7289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2868 -3.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4622 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2143 -4.7570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7537 -3.5117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -2.7731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 -3.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9656 -2.6172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1017 -2.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 -3.7955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5452 -2.4613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -1.6412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5807 -1.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -0.5367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -1.9134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -1.9116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -2.6959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -3.0957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -2.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 -3.6819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 -4.3533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -4.6115 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8865 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 -5.8355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 -5.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -6.0288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -4.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0082 -4.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 -5.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 -3.9202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 -3.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3246 -3.0899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 -2.0978 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 -3.7613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1044 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 -0.6032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 4 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 17 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 26 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 12 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 3 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 43 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 39 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 64 66 1 0 0 0 0 52 66 1 0 0 0 0 59 66 2 0 0 0 0 2 67 1 0 0 0 0 67 68 2 0 0 0 0 67 69 1 0 0 0 0 M END > CHEM026204 > chemdb > OC(C1C(CC(O)=O)C(=O)OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC2C2OC(=O)C3=C1C(O)=C(O)C(O)=C3C1=C(O)C(O)=C(O)C3=C1C(=O)OC2C3O)C(O)=O > InChI=1S/C41H30O28/c42-8-1-5-12(23(48)21(8)46)13-6(2-9(43)22(47)24(13)49)39(62)67-33-10(4-65-37(5)60)66-38(61)7(3-11(44)45)14(30(55)36(58)59)15-18-16(26(51)31(56)25(15)50)17-19-20(28(53)32(57)27(17)52)29(54)34(68-41(19)64)35(33)69-40(18)63/h1-2,7,10,14,29-30,33-35,42-43,46-57H,3-4H2,(H,44,45)(H,58,59) > PSPMKMHPOPULBF-UHFFFAOYSA-N > C41H30O28 > 970.663 > 970.092360326 > 23 > 99 > 84.3524901813548 > 0 > 16 > 0 > 0 > 2-[23-(carboxymethyl)-7,8,9,12,13,14,26,27,28,31,32,33,42-tridecahydroxy-4,17,22,36,40-pentaoxo-3,18,21,37,39-pentaoxaoctacyclo[23.13.3.1³⁴,³⁸.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²⁹,⁴¹.0³⁰,³⁵]dotetraconta-5,7,9,11,13,15,25(41),26,28,30,32,34-dodecaen-24-yl]-2-hydroxyacetic acid > 2.30 > -0.00031478766666598323 > -1.82 > 0 > 8 > -3 > 3.279981992487306 > 2.5481472960101814 > -6.175820149659253 > 489.3200000000001 > 213.3311000000001 > 4 > 0 > 1.46e+01 g/l > [23-(carboxymethyl)-7,8,9,12,13,14,26,27,28,31,32,33,42-tridecahydroxy-4,17,22,36,40-pentaoxo-3,18,21,37,39-pentaoxaoctacyclo[23.13.3.1³⁴,³⁸.0²,²⁰.0⁵,¹⁰.0¹¹,¹⁶.0²⁹,⁴¹.0³⁰,³⁵]dotetraconta-5,7,9,11,13,15,25(41),26,28,30,32,34-dodecaen-24-yl](hydroxy)acetic acid > 0 > Valolaginic acid $$$$