Mrv0541 02241216212D 73 82 0 0 0 0 999 V2000 3.2803 6.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5483 5.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 4.7733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 4.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 3.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 5.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 4.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 4.9039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 4.4791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 3.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 3.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 2.4293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9102 2.0031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 2.4031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5183 1.9798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2401 2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 1.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2098 0.7314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 1.1548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 4.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 3.2294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5471 3.6281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 3.2033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 3.6033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6382 0.7053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -0.1209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -0.5444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0529 -0.1442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -0.4948 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -0.0949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 -0.5197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8889 -1.3445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -1.8023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 -2.5942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 -2.9420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 -1.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 -1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7458 -1.3940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 -1.8188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 -3.7229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -4.2646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 -3.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9851 -4.5368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3548 -5.3424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4247 -5.0744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0476 -5.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -5.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 -5.8883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 -6.6966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7169 -3.0438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 -2.6189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 -3.0176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 -3.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -4.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1780 -5.2201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 -5.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8709 -6.4698 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8908 -6.4245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 4.3815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 5.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 6.0257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8957 6.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 6.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3144 6.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7564 5.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 4.8833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -3.9965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6215 -4.4199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6078 -5.2462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3144 -5.6697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -5.6202 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 62 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 61 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 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 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 32 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 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 54 1 0 0 0 0 37 44 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 53 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 47 1 0 0 0 0 44 45 1 0 0 0 0 45 49 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 60 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56 69 1 0 0 0 0 57 58 1 0 0 0 0 57 73 1 0 0 0 0 58 59 1 0 0 0 0 58 71 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 62 68 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 M END > HMDB0301779 > hmdb > CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1 > InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3 > AULWDENWMBJIIQ-UHFFFAOYSA-N > C50H82O23 > 1051.1723 > 1050.52468893 > 23 > 110.56111754439577 > 0 > 13 > 0 > 0 > 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > -0.77 > -2.1950263123333302 > -2.67 > 1 > 10 > 0 > 12.193946683876224 > 11.755405995964486 > -3.648377595760352 > 355.2900000000001 > 244.46810000000005 > 11 > 0 > 2.23e+00 g/l > 2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol > 0 > HMDB0301779 > Gitonin $$$$