Ketcher 06151510132D 1 1.00000 0.00000 0 64 73 0 0 0 999 V2000 1.1541 -5.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -4.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8713 -5.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0029 -3.6560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -6.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8791 -3.1607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8841 -6.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7329 -4.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -6.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8725 -2.1601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -3.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 -1.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -0.6644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8836 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0098 -1.6562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -6.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7551 -6.6522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6003 -3.1532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -0.1638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -0.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 -2.1829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -3.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 -3.1759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 -4.6582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -1.6987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -0.6757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 0.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5944 -1.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -1.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -3.6749 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3285 -1.2046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3384 -0.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -5.1623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -4.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 -3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 0.6804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 -1.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 -2.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3041 -5.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2106 0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -1.2244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6191 1.5426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 -6.1651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 2.4045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 -6.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -0.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 2.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 -6.1698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -4.6627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 1.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0333 -5.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -0.6401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5752 -6.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 -2.7117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 -7.6622 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 3.2718 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 3.2815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 -6.6686 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9347 0.2780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9609 -2.5608 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -4.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20 13 1 0 0 0 21 14 1 0 0 0 7 9 2 0 0 0 11 8 1 0 0 0 14 16 2 0 0 0 2 1 1 0 0 0 3 2 2 0 0 0 4 2 1 0 0 0 5 1 2 0 0 0 6 4 1 0 0 0 7 3 1 0 0 0 8 3 1 0 0 0 9 5 1 0 0 0 6 10 1 6 0 0 11 6 1 0 0 0 12 10 1 0 0 0 13 12 2 0 0 0 14 13 1 0 0 0 15 10 2 0 0 0 16 15 1 0 0 0 17 5 1 0 0 0 18 7 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 25 23 1 0 0 0 26 1 1 6 0 0 26 24 1 0 0 0 27 30 1 0 0 0 28 22 1 0 0 0 29 22 1 0 0 0 30 22 1 0 0 0 31 28 1 0 0 0 32 25 1 0 0 0 33 34 1 0 0 0 34 29 1 0 0 0 35 36 1 0 0 0 36 32 1 0 0 0 37 40 2 0 0 0 22 38 1 6 0 0 39 33 2 0 0 0 40 31 1 0 0 0 36 41 1 1 0 0 42 34 2 0 0 0 43 39 1 0 0 0 44 38 1 0 0 0 45 41 1 0 0 0 46 44 2 0 0 0 47 45 2 0 0 0 48 42 1 0 0 0 49 46 1 0 0 0 50 47 1 0 0 0 51 38 2 0 0 0 52 41 2 0 0 0 53 51 1 0 0 0 54 52 1 0 0 0 30 55 1 6 0 0 35 56 1 1 0 0 57 39 1 0 0 0 58 47 1 0 0 0 59 46 1 0 0 0 60 49 1 0 0 0 61 50 1 0 0 0 62 48 1 0 0 0 27 63 1 6 0 0 23 31 2 0 0 0 27 33 1 0 0 0 49 53 2 0 0 0 43 48 2 0 0 0 37 24 1 0 0 0 26 35 1 0 0 0 50 54 2 0 0 0 11 19 1 6 0 0 37 64 1 0 0 0 M END > CHEBI:69304 > cinnamtannin B-1 > A proanthocyanidin found in Cinnamomum cassia and Cinnamomum zeylanicum. > 3 > (2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-8-yl]-3,4-dihydro-2H,8H,14H-8,14-methano-1,7,9-trioxabenzo[6,7]cycloocta[1,2-a]naphthalene-3,5,11,13,15-pentol > C45H36O18 > 864.75650 > 864.19016 > 0 > O[C@@H]1Cc2c(O)cc(O)c([C@@H]3[C@@H](O)[C@H](Oc4c3c(O)cc3O[C@@]5(Oc6cc(O)cc(O)c6[C@@H]([C@H]5O)c43)c3ccc(O)c(O)c3)c3ccc(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1 > 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/t30-,37+,38-,39-,40-,41-,44-,45+/m1/s1 > BYSRPHRKESMCPO-LQNPQWRQSA-N > 4227704 > C17631 > 21875098 $$$$