Cinnamtannin B1 Mrv2104 06072104212D 64 73 0 0 0 0 999 V2000 0.9535 -4.2608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6643 -3.8429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 -4.2493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -3.0204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -5.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 -2.6112 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3827 -5.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 -3.8454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6633 -5.4972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -3.0252 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0917 -1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 -0.5489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3823 -0.1289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 -1.3683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 -0.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2309 -5.5003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -5.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -2.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 -0.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 0.7043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 -0.1499 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4954 -1.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 -3.0321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -2.6238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -3.8483 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2075 -1.4034 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2129 -0.5582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 0.2584 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 -0.9746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2210 -1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 -3.0360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -0.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.1663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -4.2648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1913 -3.8523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9413 -2.6074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 0.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6318 -1.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -1.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 -4.2687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6524 0.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -1.0115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 1.2744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8953 -5.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 1.9865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 -5.5053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3605 -0.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 1.9989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -5.0971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7295 0.5661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 -3.8521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 1.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 -4.2726 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2614 -0.5288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -5.0894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -2.2403 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 -6.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 2.7030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 2.7110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 -5.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 0.2297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -2.1156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9371 -3.4318 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20 13 1 0 0 0 0 21 14 1 0 0 0 0 7 9 2 0 0 0 0 11 8 1 0 0 0 0 14 16 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 1 2 0 0 0 0 6 4 1 0 0 0 0 7 3 1 0 0 0 0 8 3 1 0 0 0 0 9 5 1 0 0 0 0 6 10 1 6 0 0 0 11 6 1 0 0 0 0 12 10 1 0 0 0 0 13 12 2 0 0 0 0 14 13 1 0 0 0 0 15 10 2 0 0 0 0 16 15 1 0 0 0 0 17 5 1 0 0 0 0 18 7 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 25 23 1 0 0 0 0 26 1 1 6 0 0 0 26 24 1 0 0 0 0 27 30 1 0 0 0 0 28 22 1 0 0 0 0 29 22 1 0 0 0 0 30 22 1 0 0 0 0 31 28 1 0 0 0 0 32 25 1 0 0 0 0 33 34 1 0 0 0 0 34 29 1 0 0 0 0 35 36 1 0 0 0 0 36 32 1 0 0 0 0 37 40 2 0 0 0 0 22 38 1 6 0 0 0 39 33 2 0 0 0 0 40 31 1 0 0 0 0 36 41 1 1 0 0 0 42 34 2 0 0 0 0 43 39 1 0 0 0 0 44 38 1 0 0 0 0 45 41 1 0 0 0 0 46 44 2 0 0 0 0 47 45 2 0 0 0 0 48 42 1 0 0 0 0 49 46 1 0 0 0 0 50 47 1 0 0 0 0 51 38 2 0 0 0 0 52 41 2 0 0 0 0 53 51 1 0 0 0 0 54 52 1 0 0 0 0 30 55 1 6 0 0 0 35 56 1 1 0 0 0 57 39 1 0 0 0 0 58 47 1 0 0 0 0 59 46 1 0 0 0 0 60 49 1 0 0 0 0 61 50 1 0 0 0 0 62 48 1 0 0 0 0 27 63 1 6 0 0 0 23 31 2 0 0 0 0 27 33 1 0 0 0 0 49 53 2 0 0 0 0 43 48 2 0 0 0 0 37 24 1 0 0 0 0 26 35 1 0 0 0 0 50 54 2 0 0 0 0 11 19 1 6 0 0 0 37 64 1 0 0 0 0 M END > PHUB000271 > phytohub > [H][C@@]12[C@@H](O)[C@@](OC3=CC(O)=CC(O)=C13)(OC1=C2C2=C([C@@H]([C@@H](O)[C@H](O2)C2=CC=C(O)C(O)=C2)C2=C(O)C=C(O)C3=C2O[C@@H]([C@H](O)C3)C2=CC=C(O)C(O)=C2)C(O)=C1)C1=CC=C(O)C(O)=C1 > InChI=1/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/t30-,37+,38-,39-,40-,41-,44-,45+/s2 > BYSRPHRKESMCPO-LYUZXYPXNA-N > C45H36O18 > 864.765 > 864.190164319 > 18 > 99 > -0.06441680206302018 > 85.65612020028053 > 0 > 14 > 0 > 0 > (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol > 3.54 > 4.911170094999999 > -3.72 > 0 > 0 > 10 > 0 > 9.014707025187052 > 8.597961065379815 > -5.217533055260986 > 320.14 > 216.7046 > 4 > 0 > 1.64e-01 g/l > (1R,5R,6R,7S,13S,21R)-5,13-bis(3,4-dihydroxyphenyl)-7-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-4,12,14-trioxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{15,20}]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol > 0 $$$$