Mrv0541 02241210272D 84 96 0 0 0 0 999 V2000 -2.3755 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 0.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 -0.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8045 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3755 -0.8475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -1.2600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9465 -0.8475 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9465 -0.0225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6611 0.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 1.6276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4824 -0.0224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 0.3901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 1.2151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 0.3901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0899 -2.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 -1.2600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 1.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -0.0224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3756 -4.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -4.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -4.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -4.5045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4823 -4.0920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4823 -3.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2322 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -1.6169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 -3.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -2.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -2.0295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0901 -2.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -5.3295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 -4.5045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -1.6170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -3.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -5.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -5.0451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 -5.4577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 -6.2827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -6.6952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1787 -7.5202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4642 -7.9327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7163 -7.4867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7498 -6.6951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -7.9327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -7.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -7.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -8.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -9.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -8.7576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 -4.2201 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6077 -6.6952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4642 -8.7577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 -8.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1082 -9.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 -9.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -8.0563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 -9.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 -9.7064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -9.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -8.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -8.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -7.2313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0670 -6.8188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3525 -7.2313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -5.9938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -4.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -5.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 -5.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7815 -4.7563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -4.3438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9235 -9.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -9.7063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -6.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 -3.5188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4959 -4.3438 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 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 6 0 0 0 13 11 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 12 16 2 0 0 0 0 3 17 1 0 0 0 0 5 18 1 0 0 0 0 8 19 1 6 0 0 0 7 23 1 1 0 0 0 16 20 1 0 0 0 0 15 21 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 27 28 1 0 0 0 0 30 32 1 6 0 0 0 34 32 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 33 37 2 0 0 0 0 24 38 1 0 0 0 0 26 39 1 0 0 0 0 29 40 1 6 0 0 0 37 41 1 0 0 0 0 36 42 1 0 0 0 0 43 44 2 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 47 48 2 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 43 48 1 0 0 0 0 43 52 1 0 0 0 0 48 49 1 0 0 0 0 51 53 1 1 0 0 0 55 53 2 0 0 0 0 53 56 1 0 0 0 0 54 55 1 0 0 0 0 56 57 2 0 0 0 0 57 58 1 0 0 0 0 54 58 2 0 0 0 0 45 59 1 0 0 0 0 47 60 1 0 0 0 0 50 61 1 1 0 0 0 49 62 1 6 0 0 0 58 63 1 0 0 0 0 57 64 1 0 0 0 0 28 44 1 1 0 0 0 30 59 1 1 0 0 0 65 62 2 0 0 0 0 62 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 65 69 1 0 0 0 0 65 73 1 0 0 0 0 69 70 1 0 0 0 0 72 74 1 6 0 0 0 76 74 2 0 0 0 0 74 77 1 0 0 0 0 75 76 1 0 0 0 0 77 78 2 0 0 0 0 78 79 1 0 0 0 0 75 79 2 0 0 0 0 66 80 1 0 0 0 0 68 81 1 0 0 0 0 71 82 1 1 0 0 0 79 83 1 0 0 0 0 78 84 1 0 0 0 0 M END > CHEM031176 > chemdb > O[C@H]1CC2=C(O)C=C(O)C([C@@H]3[C@@H](O)[C@H](OC4=C5[C@@H]6[C@@H](O)[C@](OC5=CC(O)=C34)(OC3=C([C@@H]4[C@@H](O)[C@H](OC5=CC(O)=CC(O)=C45)C4=CC=C(O)C(O)=C4)C(O)=CC(O)=C63)C3=CC=C(O)C(O)=C3)C3=CC=C(O)C(O)=C3)=C2O[C@@H]1C1=CC=C(O)C(O)=C1 > InChI=1S/C60H48O24/c61-23-13-34(71)42-40(14-23)80-54(20-2-6-26(63)31(68)10-20)51(77)48(42)45-36(73)17-37(74)46-50-47-41(83-60(59(50)79,84-58(45)46)22-4-8-28(65)33(70)12-22)18-38(75)44-49(52(78)55(82-57(44)47)21-3-7-27(64)32(69)11-21)43-35(72)16-29(66)24-15-39(76)53(81-56(24)43)19-1-5-25(62)30(67)9-19/h1-14,16-18,39,48-55,59,61-79H,15H2/t39-,48+,49-,50+,51+,52+,53+,54+,55+,59+,60+/m0/s1 > QRQAODSINXAOBF-BITWWPEZSA-N > C60H48O24 > 1153.0087 > 1152.253552464 > 24 > 115.04927919668572 > 0 > 19 > 0 > 0 > (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3S)-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-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol > 4.18 > 6.231808093333333 > -3.45 > 1 > 13 > 0 > 8.982318555123022 > 8.597234609941756 > -5.198094089351533 > 430.5200000000001 > 289.2129 > 6 > 0 > 4.06e-01 g/l > (1R,5R,6R,7S,13R,21R)-5,13-bis(3,4-dihydroxyphenyl)-16-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-7-[(2R,3S)-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-2,8,10,15,17,19-hexaene-6,9,17,19,21-pentol > 0 > Cinnamtannin D2 > 97233-47-1 $$$$