Mrv2104 06072104262D 112124 0 0 0 0 999 V2000 3.2000 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7182 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 -3.4755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 -1.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 -0.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 0.5158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -0.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.7915 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0344 -1.3420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 -4.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -4.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6856 -4.3705 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7872 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -1.6860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 -0.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 -0.9291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8517 -0.6539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -0.1729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1597 0.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9574 -4.1640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 -2.6498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -2.7186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5119 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 1.1349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 2.3741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 2.0299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 -2.5122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 -1.8924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 -0.3105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 -0.7227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7747 -0.7227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 -1.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7747 -1.8924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0991 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 1.2039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 5.6090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 5.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 4.8516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 4.0258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 3.1996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7829 3.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2647 4.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 4.3698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1032 0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9248 0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3055 1.8236 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 1.5479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 0.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 0.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9936 3.6126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3376 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5766 2.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4023 2.2365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 -2.3058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -0.9979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1271 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6092 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3661 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9490 -1.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7747 -1.9617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 5.0579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 4.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 3.7507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 3.7507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 5.1955 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8234 4.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 2.7869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7225 2.9244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 5.2643 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9574 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1959 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6092 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.4434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3661 -3.1314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 3.6819 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 23 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 24 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 68 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 66 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 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 30 40 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 42 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 49 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 55 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 44 62 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 53 2 0 0 0 0 48 49 2 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56101 1 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 59 64 1 0 0 0 0 60 61 1 0 0 0 0 60103 1 0 0 0 0 61 62 2 0 0 0 0 61100 1 0 0 0 0 62 63 1 0 0 0 0 63 64 2 0 0 0 0 64 65 1 0 0 0 0 67 68 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 78 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 72 80 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 2 0 0 0 0 75 87 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79112 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 82 90 1 0 0 0 0 84 85 1 0 0 0 0 85 86 2 0 0 0 0 85105 1 0 0 0 0 86 87 1 0 0 0 0 87 88 2 0 0 0 0 88 89 1 0 0 0 0 88106 1 0 0 0 0 89 90 2 0 0 0 0 89110 1 0 0 0 0 90 91 1 0 0 0 0 91 92 2 0 0 0 0 92 93 1 0 0 0 0 92109 1 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 95 99 1 0 0 0 0 96 97 1 0 0 0 0 96102 1 0 0 0 0 98 99 1 0 0 0 0 99100 2 0 0 0 0 100101 1 0 0 0 0 101102 2 0 0 0 0 104105 1 0 0 0 0 105106 2 0 0 0 0 106107 1 0 0 0 0 108109 1 0 0 0 0 109110 2 0 0 0 0 110111 1 0 0 0 0 M END > PHUB000746 > phytohub > OC1C(O)C2OC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)OCC2OC1OC(=O)C1=CC(OC2=C(O)C(O)=C(O)C3=C2C(=O)OC2C(COC(=O)C4=C3C(O)=C(O)C(O)=C4)OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C3OC(=O)C4=C(C(O)=C(O)C(O)=C4)C4=C(O)C(O)=C(O)C=C4C(=O)OC23)=C(O)C(O)=C1 > InChI=1/C68H48O44/c69-19-1-12(2-20(70)37(19)77)59(94)112-68-58-57(109-64(99)17-8-25(75)41(81)46(86)32(17)33-18(65(100)110-58)9-26(76)42(82)47(33)87)55-29(106-68)11-103-62(97)15-6-23(73)43(83)48(88)34(15)35-36(66(101)108-55)56(51(91)50(90)49(35)89)104-27-4-13(3-21(71)38(27)78)60(95)111-67-53(93)52(92)54-28(105-67)10-102-61(96)14-5-22(72)39(79)44(84)30(14)31-16(63(98)107-54)7-24(74)40(80)45(31)85/h1-9,28-29,52-55,57-58,67-93H,10-11H2 > GMFLQAPBSLUKQB-UHFFFAOYNA-N > C68H48O44 > 1569.088 > 1568.151844826 > 35 > 160 > -1.6182095953878843 > 137.22340848277364 > 0 > 25 > 0 > 0 > 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate > 3.70 > 4.464297959999999 > -2.82 > 1 > -2 > 13 > -3 > 7.389718416899511 > 6.9999077189711025 > -6.413861922750531 > 743.8400000000004 > 353.40089999999975 > 8 > 0 > 2.37e+00 g/l > 3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2(7),3,5,20,22-hexaen-13-yl 3-{[7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyloxy)-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0^{2,19}.0^{5,10}.0^{11,16}.0^{26,31}.0^{32,37}]nonatriaconta-5,7,9,11(16),12,14,26(31),27,29,32(37),33,35-dodecaen-36-yl]oxy}-4,5-dihydroxybenzoate > 0 $$$$