Mrv0541 09121200392D 68 75 0 0 0 0 999 V2000 0.2478 -3.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -2.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -2.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -1.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -1.1327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -0.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -4.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -3.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -2.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -2.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 -1.5575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -1.5575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 -1.8405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 -0.2120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -0.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 0.2127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 0.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2119 1.6990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7255 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 3.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 4.4598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 0.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 1.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 0.1419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 0.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 0.9199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -3.8937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -3.4689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -2.6191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -2.2652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -1.1327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -0.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 1.1321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 2.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 2.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8048 3.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 4.3891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 2.4775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 3.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 3.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 3.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3185 3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 4.6722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 2.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 3.2567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 3.2567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2125 2.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7872 3.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 3.4689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 4.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 3.9645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 4.6015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 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 5 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 2 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 60 2 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 50 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 64 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 58 2 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 57 66 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 61 67 2 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 67 68 1 0 0 0 0 M END > CHEM032590 > chemdb > OC1OC2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C(OC4=CC(=CC(O)=C4O)C(O)=O)=C3C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 > InChI=1S/C41H28O27/c42-11-1-7(36(56)57)2-15(22(11)46)64-33-21-20(29(53)30(54)31(33)55)19-8(3-12(43)25(49)28(19)52)37(58)63-6-16-32(66-40(21)61)34-35(41(62)65-16)68-39(60)10-5-14(45)24(48)27(51)18(10)17-9(38(59)67-34)4-13(44)23(47)26(17)50/h1-5,16,32,34-35,41-55,62H,6H2,(H,56,57) > KGFYOSJVKULAKR-UHFFFAOYSA-N > C41H28O27 > 952.6448 > 952.08179569 > 22 > 83.05657890413312 > 0 > 16 > 0 > 0 > 3,4-dihydroxy-5-({7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-36-yl}oxy)benzoic acid > 3.01 > 2.504574856333333 > -2.75 > 0 > 8 > -1 > 6.817655701867767 > 3.917141726492798 > -6.175669033832173 > 464.41000000000014 > 214.5974 > 3 > 0 > 1.68e+00 g/l > 3,4-dihydroxy-5-({7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-36-yl}oxy)benzoic acid > 0 > Sanguiin H11 > 96292-46-5 $$$$