Mrv0541 02011302472D 69 76 0 0 0 0 999 V2000 -3.3020 -10.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 -10.9691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 -11.7941 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3020 -12.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -11.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -10.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8730 -10.5566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -12.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -11.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -10.9691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1586 -9.3191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -9.7316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -10.5566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4441 -9.7316 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2704 -10.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9848 -10.5566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2624 -8.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4419 -8.5122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -9.3191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9848 -9.7316 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5979 -9.1796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8853 -12.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7186 -12.7900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 -10.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1586 -10.1441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -11.3816 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -8.9066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -10.1441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7385 -10.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -9.3511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 -8.7381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7639 -8.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -8.2965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0188 -9.6942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1101 -7.8991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2703 -13.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 -13.9375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5079 -13.9375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9204 -13.2231 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5079 -12.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6829 -12.5086 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2704 -11.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -11.7941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7454 -13.2231 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 -14.6520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 -14.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6829 -15.3665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1599 -12.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8743 -12.6191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.8743 -13.4441 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1598 -13.8567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4454 -13.4442 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4454 -12.6191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7309 -12.2066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 -13.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1599 -14.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5888 -13.8566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5888 -12.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0177 -11.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7322 -10.9691 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.4467 -11.3816 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.4467 -12.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7322 -12.6191 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.0177 -12.2066 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3033 -12.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7322 -13.4441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1612 -12.6191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1612 -10.9691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7322 -10.1441 0.0000 C 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 3 4 1 0 0 0 0 4 5 1 0 0 0 0 1 6 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 19 14 1 0 0 0 0 14 13 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 3 54 1 1 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 6 24 1 1 0 0 0 10 25 1 1 0 0 0 13 26 1 6 0 0 0 14 27 1 1 0 0 0 15 42 1 6 0 0 0 19 28 1 1 0 0 0 20 29 1 1 0 0 0 21 30 1 6 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 18 35 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 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 36 41 1 0 0 0 0 41 42 1 1 0 0 0 40 43 1 6 0 0 0 39 44 1 1 0 0 0 38 45 1 6 0 0 0 37 46 1 1 0 0 0 46 47 1 0 0 0 0 48 49 1 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 52 53 1 0 0 0 0 48 53 1 0 0 0 0 53 54 1 1 0 0 0 52 55 1 6 0 0 0 51 56 1 1 0 0 0 50 57 1 6 0 0 0 49 58 1 1 0 0 0 58 65 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 59 64 1 0 0 0 0 64 65 1 1 0 0 0 63 66 1 6 0 0 0 62 67 1 6 0 0 0 61 68 1 1 0 0 0 60 69 1 6 0 0 0 M END > CHEM032235 > chemdb > [H][C@@]12C(=O)O[C@H](CC=C(C)C)[C@]1(C)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]1(C)[C@]2([H])CCC2[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)C3CC[C@@]12C > InChI=1S/C48H78O19/c1-20(2)10-13-28-48(9)29(39(59)64-28)22-11-12-26-45(6)16-15-27(65-41-37(57)35(55)32(52)24(63-41)19-60-40-36(56)33(53)30(50)21(3)61-40)44(4,5)25(45)14-17-46(26,7)47(22,8)43(67-48)66-42-38(58)34(54)31(51)23(18-49)62-42/h10,21-38,40-43,49-58H,11-19H2,1-9H3/t21-,22+,23+,24+,25?,26?,27-,28+,29+,30-,31+,32+,33+,34-,35-,36+,37+,38+,40+,41-,42-,43-,45-,46+,47-,48-/m0/s1 > JDYBTMHCHWARHS-UZTDFSENSA-N > C48H78O19 > 959.1215 > 958.513730314 > 18 > 102.09333477840306 > 0 > 10 > 0 > 0 > (1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one > 1.81 > 1.1587866729999998 > -3.30 > 1 > 8 > 0 > 12.200714864273083 > 11.755650031315525 > -3.6483797256474935 > 293.21 > 231.91990000000007 > 10 > 0 > 4.85e-01 g/l > (1R,2R,3R,5R,6R,9S,10R,14R,17S)-1,2,5,14,18,18-hexamethyl-6-(3-methylbut-2-en-1-yl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4,7-dioxapentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-8-one > 0 > Mabioside A > 143672-61-1 $$$$