Mrv0541 05061309562D 63 72 0 0 0 0 999 V2000 2.4171 -2.6587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -2.8854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8033 -2.3117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -1.5114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8097 -1.2848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 -1.8584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -3.2324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -3.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -3.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6384 -4.3797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -4.6063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 -4.0327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -0.9378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9956 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 0.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 -0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -4.9533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4107 -3.6857 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 -0.6028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 -0.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8161 -0.2578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6153 0.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 0.7689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 0.1973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1652 -1.1754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 -1.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -2.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 -2.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -1.5199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -0.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 1.1123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 1.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 2.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6226 1.5674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -2.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -1.6323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 3.1452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 2.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 1.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 1.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8694 3.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 4.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7207 5.1838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 5.0421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 4.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 3.6349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 1.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4586 1.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7404 2.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 2.8015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0646 5.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 2.5281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9891 -1.1645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 0.8895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 1.3266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3645 0.4753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6287 4.1204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -1.2919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -5.4066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 2.9366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 62 1 0 0 0 0 13 14 2 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 56 1 0 0 0 0 16 21 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 39 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 37 43 1 0 0 0 0 38 39 1 0 0 0 0 38 54 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 49 1 0 0 0 0 41 42 1 0 0 0 0 41 52 1 0 0 0 0 43 44 2 0 0 0 0 43 48 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 46 53 1 0 0 0 0 47 48 2 0 0 0 0 47 60 1 0 0 0 0 49 50 2 0 0 0 0 49 58 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 59 1 0 0 0 0 33 63 1 0 0 0 0 63 37 1 0 0 0 0 M END > CHEM031181 > chemdb > OC1CC2=C(OC1C1=CC=C(O)C(O)=C1)C(C1C(O)C(OC3=C1C(O)=CC1=C3C3C(O)C(OC4=C3C(O)=CC(O)=C4)(O1)C1=CC=C(O)C(O)=C1)C1=CC=C(O)C(O)=C1)=C(O)C=C2O > InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-29(56)35-37(39(58)41(61-43(35)36)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-30(57)40(60-42(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,30,37-41,44,46-59H,12H2 > BYSRPHRKESMCPO-UHFFFAOYSA-N > C45H36O18 > 864.7565 > 864.190164348 > 18 > 84.27467780666458 > 0 > 14 > 0 > 0 > 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol > 3.54 > 4.911170094999999 > -3.72 > 0 > 10 > 0 > 9.014707025187052 > 8.597961065379815 > -5.217533055260987 > 320.14 > 216.70460000000008 > 4 > 0 > 1.64e-01 g/l > 5,13-bis(3,4-dihydroxyphenyl)-7-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0²,¹¹.0³,⁸.0¹⁵,²⁰]henicosa-2(11),3(8),9,15(20),16,18-hexaene-6,9,17,19,21-pentol > 0 > Pavetannin B6 > 86631-43-8 $$$$