Geraniin Mrv2104 06072104252D 68 76 0 0 1 0 999 V2000 10.1286 -3.9991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9211 -3.7877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4481 -4.0091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9110 -2.1476 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -1.3325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 -2.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 -5.7499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9211 -6.2631 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0130 -1.6948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -7.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -6.8769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -4.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9727 -4.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4974 -5.9209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -2.1878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7025 -5.8002 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -3.3551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -2.3991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1956 -0.7489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -4.9952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -5.8304 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 -0.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -6.4644 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.0661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -9.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 -7.9133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7451 -9.3422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2066 -3.3752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2066 -2.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4922 -3.7877 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4922 -4.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -5.0355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -3.3852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -2.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 -5.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7879 -2.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2167 -5.8606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0130 -2.7312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -6.2732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7778 -5.8505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0734 -5.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -3.5965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7351 -5.0254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1476 -4.3110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9200 -3.5965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9200 -5.0254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4849 -3.3551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 -5.0858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -2.4092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -2.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -3.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -1.9967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -4.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -4.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -5.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -6.4644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -1.1715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -7.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -7.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -7.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -8.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 -7.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -8.6278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 32 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 29 4 1 6 0 0 0 5 34 2 0 0 0 0 6 38 1 0 0 0 0 42 6 1 6 0 0 0 7 41 1 0 0 0 0 43 7 1 6 0 0 0 8 37 1 0 0 0 0 9 38 2 0 0 0 0 10 39 1 0 0 0 0 11 41 2 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 44 13 1 1 0 0 0 13 49 1 0 0 0 0 46 14 1 1 0 0 0 14 60 1 0 0 0 0 15 51 1 0 0 0 0 15 55 1 0 0 0 0 16 49 2 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 2 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 2 0 0 0 0 24 62 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 1 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 37 1 0 0 0 0 33 36 2 0 0 0 0 33 38 1 0 0 0 0 34 36 1 0 0 0 0 35 40 2 0 0 0 0 35 41 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 43 46 1 0 0 0 0 45 51 1 1 0 0 0 47 48 2 0 0 0 0 47 50 1 0 0 0 0 47 53 1 0 0 0 0 48 49 1 0 0 0 0 48 56 1 0 0 0 0 50 52 2 0 0 0 0 50 54 1 0 0 0 0 52 55 1 0 0 0 0 52 61 1 0 0 0 0 53 57 2 0 0 0 0 54 59 2 0 0 0 0 56 58 2 0 0 0 0 57 58 1 0 0 0 0 59 62 1 0 0 0 0 60 63 1 0 0 0 0 61 62 2 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 64 67 1 0 0 0 0 65 66 2 0 0 0 0 66 68 1 0 0 0 0 67 68 2 0 0 0 0 M END > PHUB000734 > phytohub > OC1=CC(=CC(O)=C1O)C(=O)O[C@H]1O[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]3[C@H]2OC(=O)C2=CC(=O)[C@@]4(O)OC5=C([C@@H]2C4(O)O)C(=CC(O)=C5O)C(=O)O[C@H]13 > InChI=1S/C41H28O27/c42-13-1-8(2-14(43)24(13)48)34(54)67-39-33-32-30(64-38(58)12-6-19(47)41(61)40(59,60)23(12)22-11(37(57)66-33)5-17(46)27(51)31(22)68-41)18(63-39)7-62-35(55)9-3-15(44)25(49)28(52)20(9)21-10(36(56)65-32)4-16(45)26(50)29(21)53/h1-6,18,23,30,32-33,39,42-46,48-53,59-61H,7H2/t18-,23+,30-,32+,33-,39+,41+/m0/s1 > JQQBXPCJFAKSPG-QWSQOOQLSA-N > C41H28O27 > 952.648 > 952.081795642 > 22 > 96 > -1.1397891628331704 > 85.21325460502247 > 0 > 14 > 0 > 0 > (1S,7S,8R,26S,28R,29S,38S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate > 2.36 > 2.2012349269999993 > -2.23 > 0 > -1 > 9 > -2 > 7.774647364904637 > 7.088326009137934 > -5.554812305450288 > 450.25000000000006 > 210.55629999999988 > 3 > 0 > 5.66e+00 g/l > (1S,7S,8R,26S,28R,29S,38S)-1,13,14,15,18,19,20,34,35,39,39-undecahydroxy-2,5,10,23,31-pentaoxo-6,9,24,27,30,40-hexaoxaoctacyclo[34.3.1.0^{4,38}.0^{7,26}.0^{8,29}.0^{11,16}.0^{17,22}.0^{32,37}]tetraconta-3,11(16),12,14,17(22),18,20,32,34,36-decaen-28-yl 3,4,5-trihydroxybenzoate > 0 $$$$