ISISHOST03240423212D 1 1.00000 0.00000 7929 104114 0 0 0 999 V2000 11.7750 -15.6792 0.0000 C 0 0 2 0 0 0 0 0 0 11.0613 -16.0806 0.0000 O 0 0 0 0 0 0 0 0 0 12.4798 -16.0880 0.0000 C 0 0 1 0 0 0 0 0 0 11.0600 -16.9019 0.0000 C 0 0 1 0 0 0 0 0 0 12.4744 -16.9092 0.0000 C 0 0 2 0 0 0 0 0 0 13.1859 -15.6831 0.0000 O 0 0 0 0 0 0 0 0 0 11.7648 -17.3141 0.0000 C 0 0 1 0 0 0 0 0 0 10.3608 -17.3068 0.0000 C 0 0 0 0 0 0 0 0 0 13.1792 -17.3249 0.0000 O 0 0 0 0 0 0 0 0 0 11.7670 -18.1278 0.0000 O 0 0 0 0 0 0 0 0 0 9.6449 -16.8981 0.0000 O 0 0 0 0 0 0 0 0 0 11.0491 -18.5369 0.0000 C 0 0 1 0 0 0 0 0 0 11.0368 -19.3540 0.0000 C 0 0 1 0 0 0 0 0 0 10.3518 -18.1129 0.0000 O 0 0 0 0 0 0 0 0 0 10.3160 -19.7445 0.0000 C 0 0 1 0 0 0 0 0 0 11.7306 -19.7773 0.0000 O 0 0 0 0 0 0 0 0 0 9.6380 -18.4964 0.0000 C 0 0 1 0 0 0 0 0 0 10.2961 -20.5691 0.0000 O 0 0 0 0 0 0 0 0 0 9.6146 -19.3135 0.0000 C 0 0 1 0 0 0 0 0 0 12.4395 -20.1826 0.0000 C 0 0 2 0 0 0 0 0 0 8.9408 -18.0841 0.0000 C 0 0 0 0 0 0 0 0 0 9.5713 -20.9596 0.0000 C 0 0 2 0 0 0 0 0 0 8.8975 -19.7115 0.0000 O 0 0 0 0 0 0 0 0 0 12.4264 -20.9997 0.0000 O 0 0 0 0 0 0 0 0 0 13.1457 -19.7847 0.0000 C 0 0 1 0 0 0 0 0 0 8.8775 -20.5363 0.0000 O 0 0 0 0 0 0 0 0 0 9.5555 -21.7733 0.0000 C 0 0 1 0 0 0 0 0 0 13.1244 -21.4196 0.0000 C 0 0 1 0 0 0 0 0 0 13.8505 -20.2079 0.0000 C 0 0 2 0 0 0 0 0 0 13.1580 -18.9634 0.0000 O 0 0 0 0 0 0 0 0 0 8.1561 -20.9301 0.0000 C 0 0 1 0 0 0 0 0 0 8.8442 -22.1654 0.0000 C 0 0 2 0 0 0 0 0 0 10.2603 -22.2000 0.0000 O 0 0 0 0 0 0 0 0 0 13.8305 -21.0182 0.0000 C 0 0 2 0 0 0 0 0 0 13.1079 -22.2367 0.0000 C 0 0 0 0 0 0 0 0 0 14.5643 -19.8100 0.0000 O 0 0 0 0 0 0 0 0 0 8.1393 -21.7497 0.0000 C 0 0 2 0 0 0 0 0 0 7.4589 -20.5034 0.0000 C 0 0 0 0 0 0 0 0 0 8.8242 -22.9867 0.0000 O 0 0 0 0 0 0 0 0 0 14.5353 -21.4339 0.0000 O 0 0 0 0 0 0 0 0 0 12.3983 -22.6382 0.0000 O 0 0 0 0 0 0 0 0 0 7.4290 -22.1401 0.0000 O 0 0 0 0 0 0 0 0 0 12.4500 -12.8000 0.0000 C 0 0 1 0 0 0 0 0 0 12.4672 -13.6157 0.0000 C 0 0 1 0 0 0 0 0 0 11.7369 -12.3995 0.0000 O 0 0 0 0 0 0 0 0 0 11.7720 -14.0386 0.0000 C 0 0 1 0 0 0 0 0 0 13.1814 -14.0115 0.0000 O 0 0 0 0 0 0 0 0 0 11.0352 -12.8263 0.0000 C 0 0 1 0 0 0 0 0 0 11.7827 -14.8582 0.0000 O 0 0 0 0 0 0 0 0 0 11.0504 -13.6385 0.0000 C 0 0 1 0 0 0 0 0 0 10.3193 -12.4275 0.0000 C 0 0 0 0 0 0 0 0 0 10.3534 -14.0584 0.0000 O 0 0 0 0 0 0 0 0 0 10.3050 -11.6101 0.0000 O 0 0 0 0 0 0 0 0 0 17.4142 -9.9605 0.0000 C 0 0 1 0 0 0 0 0 0 17.4066 -10.7707 0.0000 C 0 0 2 0 0 0 0 0 0 18.1249 -9.5651 0.0000 C 0 0 2 0 0 0 0 0 0 16.7105 -9.5430 0.0000 C 0 0 0 0 0 0 0 0 0 17.4066 -9.1434 0.0000 C 0 0 0 0 0 0 0 0 0 16.6960 -11.1737 0.0000 C 0 0 1 0 0 0 0 0 0 18.8217 -10.7928 0.0000 C 0 0 0 0 0 0 0 0 0 18.8439 -9.9758 0.0000 C 0 0 2 0 0 0 0 0 0 18.1249 -8.7439 0.0000 C 0 0 1 0 0 0 0 0 0 15.9991 -9.9495 0.0000 C 0 0 0 0 0 0 0 0 0 15.9957 -10.7596 0.0000 C 0 0 2 0 0 0 0 0 0 16.6960 -11.9949 0.0000 C 0 0 0 0 0 0 0 0 0 19.5365 -9.5651 0.0000 O 0 0 0 0 0 0 0 0 0 19.5475 -8.7514 0.0000 C 0 0 2 0 0 0 0 0 0 17.5497 -8.1779 0.0000 C 0 0 0 0 0 0 0 0 0 15.2919 -11.1668 0.0000 C 0 0 2 0 0 0 0 0 0 15.9957 -12.3980 0.0000 C 0 0 0 0 0 0 0 0 0 20.2513 -8.3426 0.0000 C 0 0 0 0 0 0 0 0 0 19.5365 -7.9456 0.0000 O 0 0 0 0 0 0 0 0 0 15.2919 -11.9839 0.0000 C 0 0 1 0 0 0 0 0 0 14.5882 -10.7596 0.0000 C 0 0 0 0 0 0 0 0 0 15.2809 -10.3490 0.0000 C 0 0 0 0 0 0 0 0 0 20.9474 -8.7439 0.0000 C 0 0 0 0 0 0 0 0 0 14.5882 -12.3945 0.0000 C 0 0 0 0 0 0 0 0 0 13.8810 -11.1668 0.0000 C 0 0 2 0 0 0 0 0 0 21.6512 -8.3411 0.0000 C 0 0 2 0 0 0 0 0 0 13.8810 -11.9839 0.0000 C 0 0 2 0 0 0 0 0 0 13.1697 -10.7561 0.0000 O 0 0 0 0 0 0 0 0 0 22.3549 -8.7404 0.0000 C 0 0 0 0 0 0 0 0 0 21.6512 -7.5263 0.0000 C 0 0 0 0 0 0 0 0 0 13.1697 -12.3945 0.0000 O 0 0 0 0 0 0 0 0 0 23.0621 -8.3272 0.0000 O 0 0 0 0 0 0 0 0 0 23.7734 -8.7293 0.0000 C 0 0 2 0 0 0 0 0 0 23.7624 -9.5430 0.0000 O 0 0 0 0 0 0 0 0 0 24.4848 -8.3376 0.0000 C 0 0 1 0 0 0 0 0 0 24.4592 -9.9570 0.0000 C 0 0 1 0 0 0 0 0 0 25.1809 -8.7549 0.0000 C 0 0 2 0 0 0 0 0 0 24.4958 -7.5263 0.0000 O 0 0 0 0 0 0 0 0 0 25.1664 -9.5574 0.0000 C 0 0 2 0 0 0 0 0 0 24.4405 -10.7741 0.0000 C 0 0 0 0 0 0 0 0 0 25.8846 -8.3655 0.0000 O 0 0 0 0 0 0 0 0 0 25.8667 -9.9792 0.0000 O 0 0 0 0 0 0 0 0 0 17.3956 -11.5844 0.0000 H 0 0 0 0 0 0 0 0 0 18.1249 -10.3822 0.0000 H 0 0 0 0 0 0 0 0 0 16.6884 -10.3490 0.0000 H 0 0 0 0 0 0 0 0 0 19.5475 -10.3822 0.0000 H 0 0 0 0 0 0 0 0 0 15.9922 -11.5844 0.0000 H 0 0 0 0 0 0 0 0 0 15.2885 -12.8052 0.0000 H 0 0 0 0 0 0 0 0 0 23.7168 -11.1701 0.0000 O 0 0 0 0 0 0 0 0 0 8.9494 -17.2591 0.0000 O 0 0 0 0 0 0 0 0 0 7.4800 -19.6787 0.0000 O 0 0 0 0 0 0 0 0 0 44 47 1 6 0 0 45 48 1 0 0 0 46 49 1 1 0 0 46 50 1 0 0 0 48 51 1 1 0 0 50 52 1 6 0 0 51 53 1 0 0 0 48 50 1 0 0 0 12 10 1 1 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 15 1 0 0 0 13 16 1 6 0 0 14 17 1 0 0 0 15 18 1 1 0 0 15 19 1 0 0 0 20 16 1 1 0 0 17 21 1 1 0 0 22 18 1 1 0 0 19 23 1 6 0 0 20 24 1 0 0 0 20 25 1 0 0 0 22 26 1 0 0 0 22 27 1 0 0 0 24 28 1 0 0 0 25 29 1 0 0 0 25 30 1 6 0 0 26 31 1 0 0 0 27 32 1 0 0 0 27 33 1 6 0 0 28 34 1 0 0 0 28 35 1 1 0 0 29 36 1 1 0 0 31 37 1 0 0 0 31 38 1 1 0 0 32 39 1 1 0 0 34 40 1 6 0 0 35 41 1 0 0 0 37 42 1 6 0 0 5 7 1 0 0 0 17 19 1 0 0 0 29 34 1 0 0 0 32 37 1 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 2 4 1 0 0 0 3 5 1 0 0 0 3 6 1 6 0 0 4 7 1 0 0 0 4 8 1 1 0 0 5 9 1 1 0 0 7 10 1 1 0 0 8 11 1 0 0 0 43 44 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 54 57 1 0 0 0 54 58 1 1 0 0 55 59 1 0 0 0 55 60 1 0 0 0 56 61 1 0 0 0 56 62 1 0 0 0 57 63 1 0 0 0 59 64 1 0 0 0 59 65 1 0 0 0 61 66 1 0 0 0 62 67 1 0 0 0 62 68 1 6 0 0 64 69 1 0 0 0 65 70 1 0 0 0 67 71 1 0 0 0 67 72 1 6 0 0 69 73 1 0 0 0 69 74 1 0 0 0 69 75 1 1 0 0 71 76 1 0 0 0 73 77 1 0 0 0 74 78 1 0 0 0 76 79 1 0 0 0 77 80 1 0 0 0 78 81 1 6 0 0 79 82 1 0 0 0 79 83 1 1 0 0 80 84 1 1 0 0 82 85 1 0 0 0 86 85 1 1 0 0 86 87 1 0 0 0 86 88 1 0 0 0 87 89 1 0 0 0 88 90 1 0 0 0 88 91 1 6 0 0 89 92 1 0 0 0 89 93 1 1 0 0 90 94 1 1 0 0 92 95 1 6 0 0 60 61 1 0 0 0 63 64 1 0 0 0 66 67 1 0 0 0 70 73 1 0 0 0 78 80 1 0 0 0 90 92 1 0 0 0 55 96 1 6 0 0 56 97 1 6 0 0 59 98 1 1 0 0 61 99 1 6 0 0 64100 1 6 0 0 73101 1 6 0 0 43 84 1 1 0 0 1 49 1 1 0 0 93102 1 0 0 0 43 45 1 0 0 0 21103 1 0 0 0 44 46 1 0 0 0 38104 1 0 0 0 M END > CHEBI:3376 > Capsicoside A > 2 > Capsicoside A > C63H106O35 > 1423.497 > 1422.65147 > 0 > C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C63H106O35/c1-21(20-86-55-46(80)42(76)37(71)30(14-64)88-55)7-10-63(85)22(2)36-29(98-63)12-26-24-6-5-23-11-28(27(70)13-62(23,4)25(24)8-9-61(26,36)3)87-59-50(84)52(40(74)33(17-67)91-59)95-58-49(83)45(79)51(35(19-69)93-58)94-60-54(97-57-48(82)44(78)39(73)32(16-66)90-57)53(41(75)34(18-68)92-60)96-56-47(81)43(77)38(72)31(15-65)89-56/h21-60,64-85H,5-20H2,1-4H3/t21-,22+,23+,24-,25+,26+,27-,28-,29+,30-,31-,32-,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45-,46-,47-,48-,49-,50-,51+,52+,53+,54-,55-,56+,57+,58+,59-,60+,61+,62+,63-/m1/s1 > WUSQCDWYDVFLMN-CIHABUNJSA-N > 54999-56-3 > C08889 > C00003566 $$$$