Mrv1572004261603092D 100109 0 0 0 0 999 V2000 0.7415 -7.4716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -6.7568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5055 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -1.4192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 -0.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8262 1.8549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7460 -1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5055 2.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2861 -3.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3292 -6.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9654 -1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -1.2629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5562 1.0753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0161 -0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3288 -8.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -7.4711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 -2.6665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6363 2.0108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2861 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 -2.1988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0456 1.8549 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9800 -3.8996 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0962 0.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8262 -0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 -1.0307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -1.2633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7249 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -8.1857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 -2.8224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1764 1.3871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0962 -1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 0.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8557 2.0108 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9064 0.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3663 -0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 -0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -0.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -0.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 -4.6144 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8046 -5.3287 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8050 -3.8998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5350 -1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3958 1.3871 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1258 0.6076 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7419 -6.0426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 -0.4838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 -1.8862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0739 0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5984 0.4678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -2.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -5.3285 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3156 0.4517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7755 3.2581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -8.9005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 -7.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 -3.2902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 0.6778 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9064 2.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0161 -2.6665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9089 -8.9001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9866 1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6363 -2.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1858 1.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1258 2.7903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4465 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1764 -0.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 0.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 0.3197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 0.4517 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 -0.7956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -4.6146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 -6.0433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 -5.3281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6954 0.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3108 -1.5433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4760 0.1399 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7460 0.9194 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 -2.8212 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 -2.7028 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 -2.3547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 1.0753 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 -4.6139 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 -3.4540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2059 1.5431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6658 -0.0160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -6.0429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0456 -0.3279 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3156 2.6344 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -3.1081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6658 2.1667 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 -3.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -5.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 -3.1082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9359 0.7635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5857 1.2312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3919 -6.0431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8557 -0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10 1 2 0 0 0 0 10 2 1 0 0 0 0 11 3 2 0 0 0 0 11 4 1 0 0 0 0 12 5 2 0 0 0 0 13 6 2 0 0 0 0 14 7 2 0 0 0 0 15 1 1 0 0 0 0 16 2 2 0 0 0 0 17 3 1 0 0 0 0 18 5 1 0 0 0 0 19 6 1 0 0 0 0 20 7 1 0 0 0 0 21 4 2 0 0 0 0 22 8 1 1 0 0 0 23 9 1 0 0 0 0 24 13 1 0 0 0 0 25 14 1 0 0 0 0 25 24 1 0 0 0 0 26 12 1 0 0 0 0 27 26 1 0 0 0 0 28 27 2 0 0 0 0 29 15 2 0 0 0 0 29 16 1 0 0 0 0 30 17 2 0 0 0 0 30 21 1 0 0 0 0 31 19 2 0 0 0 0 32 20 2 0 0 0 0 33 18 2 0 0 0 0 34 22 1 0 0 0 0 35 24 2 0 0 0 0 35 31 1 0 0 0 0 36 25 2 0 0 0 0 36 32 1 0 0 0 0 37 26 2 0 0 0 0 37 33 1 0 0 0 0 38 27 1 0 0 0 0 39 38 2 0 0 0 0 40 39 1 0 0 0 0 42 41 1 0 0 0 0 43 23 1 0 0 0 0 43 41 1 0 0 0 0 44 28 1 0 0 0 0 44 40 2 0 0 0 0 45 34 1 0 0 0 0 46 45 1 0 0 0 0 47 10 1 0 0 0 0 48 11 1 0 0 0 0 49 12 1 0 0 0 0 50 13 1 0 0 0 0 51 14 1 0 0 0 0 52 28 1 0 0 0 0 53 42 1 0 0 0 0 54 46 1 0 0 0 0 55 8 1 0 0 0 0 56 15 1 0 0 0 0 57 16 1 0 0 0 0 58 17 1 0 0 0 0 59 18 1 0 0 0 0 60 19 1 0 0 0 0 61 20 1 0 0 0 0 62 29 1 0 0 0 0 63 30 1 0 0 0 0 64 31 1 0 0 0 0 65 32 1 0 0 0 0 66 33 1 0 0 0 0 34 67 1 6 0 0 0 68 35 1 0 0 0 0 69 36 1 0 0 0 0 70 37 1 0 0 0 0 71 38 1 0 0 0 0 72 39 1 0 0 0 0 73 40 1 0 0 0 0 41 74 1 1 0 0 0 42 75 1 6 0 0 0 76 47 2 0 0 0 0 77 48 2 0 0 0 0 78 49 2 0 0 0 0 79 50 2 0 0 0 0 80 51 2 0 0 0 0 81 52 2 0 0 0 0 82 9 1 0 0 0 0 82 49 1 0 0 0 0 83 21 1 0 0 0 0 83 44 1 0 0 0 0 84 22 1 0 0 0 0 84 54 1 0 0 0 0 85 23 1 0 0 0 0 85 53 1 0 0 0 0 86 43 1 0 0 0 0 86 52 1 0 0 0 0 87 45 1 0 0 0 0 87 50 1 0 0 0 0 88 46 1 0 0 0 0 88 51 1 0 0 0 0 89 47 1 0 0 0 0 53 89 1 6 0 0 0 90 48 1 0 0 0 0 54 90 1 1 0 0 0 22 91 1 6 0 0 0 23 92 1 6 0 0 0 34 93 1 1 0 0 0 41 94 1 6 0 0 0 42 95 1 1 0 0 0 43 96 1 1 0 0 0 45 97 1 6 0 0 0 46 98 1 1 0 0 0 53 99 1 1 0 0 0 54100 1 6 0 0 0 M END > CHEM032588 > chemdb > [H][C@@]1(CO)O[C@]([H])(OC(=O)C2=CC(O)=C(O)C(OC3=C(O)C(O)=C(O)C4=C3C(=O)O[C@@]3([H])[C@]([H])(COC(=O)C5=CC(O)=C(O)C(O)=C45)O[C@@]([H])(OC(=O)C4=CC(O)=C(O)C(O)=C4)[C@@]([H])(O)[C@]3([H])O)=C2)[C@@]2([H])OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@]2([H])[C@@]1([H])O > InChI=1S/C54H42O36/c55-8-22-34(67)45-46(88-51(80)14-7-20(61)32(65)36(69)25(14)24-13(50(79)87-45)6-19(60)31(64)35(24)68)54(84-22)90-48(77)11-3-17(58)30(63)21(4-11)83-44-28-27(38(71)39(72)40(44)73)26-12(5-18(59)33(66)37(26)70)49(78)82-9-23-43(86-52(28)81)41(74)42(75)53(85-23)89-47(76)10-1-15(56)29(62)16(57)2-10/h1-7,22-23,34,41-43,45-46,53-75H,8-9H2/t22-,23-,34-,41-,42-,43-,45+,46-,53-,54+/m0/s1 > WUALHADVSUQRQJ-IVKAJXLBSA-N > C54H42O36 > 1266.894 > 1266.145577672 > 29 > 132 > 111.11024912340015 > 0 > 21 > 0 > 0 > (10R,11S,12S,13S,15S)-6-[5-({[(10S,11R,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate > 3.17 > 2.0211106466666666 > -2.65 > 1 > 10 > -2 > 7.2776275867700715 > 6.134356754465523 > -6.173421980447455 > 610.3200000000003 > 282.79329999999993 > 9 > 0 > 2.81e+00 g/l > (10R,11S,12S,13S,15S)-6-[5-({[(10S,11R,13S,14S,15R)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.0²,⁷.0¹⁰,¹⁵]docosa-1(22),2,4,6,18,20-hexaen-11-yl]oxy}carbonyl)-2,3-dihydroxyphenoxy]-3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2(7),3,5,19,21-hexaen-13-yl 3,4,5-trihydroxybenzoate > 0 > Sanguiin H8 > 98975-04-3 $$$$