Ketcher 06151510172D 1 1.00000 0.00000 0 64 73 0 0 0 999 V2000 14.1455 -6.0397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0058 -5.5338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8626 -6.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9941 -4.5383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1336 -7.0352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8705 -4.0429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8754 -7.0382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7242 -5.5368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0045 -7.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8638 -3.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7279 -4.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7336 -2.5509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7471 -1.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8749 -1.0383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0010 -2.5385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0025 -1.5403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2708 -7.5400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7465 -7.5344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5916 -4.0355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6183 -1.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8741 -0.0298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3820 -1.0637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3916 -3.0651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2686 -4.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4016 -4.0582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2784 -5.5404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5297 -2.5809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2490 -1.5578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5098 -0.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3969 -2.0619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2588 -2.5612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5494 -4.5571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6627 -2.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6529 -1.0836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4163 -6.0445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5493 -5.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1307 -4.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8812 -0.2017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8057 -2.5957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1158 -3.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6871 -6.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7807 -0.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9285 -2.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3722 0.6604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6970 -7.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8562 1.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8350 -7.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9236 -1.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8646 1.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9628 -7.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8743 -0.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8253 -5.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3685 0.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9580 -6.0539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4643 -1.5223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4161 -7.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8054 -3.5939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8347 -8.5444 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3574 2.3895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3587 2.3992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 -7.5510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0566 -0.6041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0304 -3.4429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1256 -5.0362 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 1 0 0 37 64 1 0 0 0 M END > CHEBI:69305 > cinnamtannin D-1 > A proanthocyanidin found in Cinnamomum cassia. > 3 > (2R,3R,4S,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-4-[(2R,3S)-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-/m0/s1 > BYSRPHRKESMCPO-HMQYECKYSA-N > 5375826 > C17632 > 21875098 $$$$