capsicoside A Mrv2104 06072104182D 98108 0 0 1 0 999 V2000 2.4073 -4.5576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 -3.8058 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5486 -3.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 -3.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 -2.5471 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1339 -2.1386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -1.8731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7151 -1.4566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3313 -2.0052 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1513 -1.9143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4826 -1.1588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3026 -1.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7913 -1.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6112 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0999 -2.3064 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9199 -2.2156 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2512 -1.4600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7625 -0.7953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0938 -0.0398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6052 0.6249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9365 1.3805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9138 0.0511 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2451 0.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4025 -0.6136 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2225 -0.5228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5538 0.2328 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0651 0.8975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3964 1.6530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.9077 2.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2390 3.0733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2164 1.7439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5477 2.4995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3677 2.5903 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.8563 1.9256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6763 2.0165 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1650 1.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9850 1.4426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0076 2.7720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8276 2.8629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.5190 3.4367 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.8503 4.1923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6702 4.2831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.1589 3.6185 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9789 3.7093 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.4676 3.0446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2876 3.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3102 4.4649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 20.1302 4.5557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8215 5.1296 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.1528 5.8851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.0015 5.0387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5129 5.7034 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6990 3.3459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.2103 4.0106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5416 4.7661 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.0529 5.4308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.3842 6.1864 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.8956 6.8511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0756 6.7602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2042 6.2772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5355 7.0328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6929 5.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.3029 6.1680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3616 4.8570 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.1476 4.6065 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7051 1.0792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.5250 1.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3738 0.3237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.8624 -0.3410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0712 -1.3692 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.5599 -2.0339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7686 -3.0620 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2573 -3.7267 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 -3.1529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4600 -2.4882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1286 -3.2437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6400 -2.5790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3087 -3.3346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.7607 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5915 -3.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1791 -2.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4669 -3.0956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3853 -3.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2465 -3.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 -4.3943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 -4.3127 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3954 -3.5610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 -3.4793 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5562 -2.7276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -2.0574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6975 -4.1495 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5185 -4.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -4.9013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8389 -5.5714 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 -4.9829 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1969 -5.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 1 6 0 0 0 5 7 1 0 0 0 0 8 7 1 1 0 0 0 8 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 6 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 1 0 0 0 15 16 1 0 0 0 0 16 17 1 1 0 0 0 18 17 1 6 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 6 0 0 0 21 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 1 0 0 0 23 25 1 0 0 0 0 25 26 1 6 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 6 0 0 0 30 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 6 0 0 0 34 33 1 1 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 1 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 6 0 0 0 39 41 1 0 0 0 0 41 42 1 1 0 0 0 43 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 1 0 0 0 46 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 6 0 0 0 48 50 1 0 0 0 0 50 51 1 1 0 0 0 50 52 1 0 0 0 0 43 52 1 0 0 0 0 52 53 1 6 0 0 0 41 54 1 0 0 0 0 34 54 1 0 0 0 0 54 55 1 6 0 0 0 56 55 1 6 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 6 0 0 0 59 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 1 0 0 0 61 63 1 0 0 0 0 63 64 1 6 0 0 0 63 65 1 0 0 0 0 56 65 1 0 0 0 0 65 66 1 1 0 0 0 32 67 1 0 0 0 0 67 68 1 6 0 0 0 67 69 1 0 0 0 0 27 69 1 0 0 0 0 69 70 1 1 0 0 0 25 71 1 0 0 0 0 18 71 1 0 0 0 0 71 72 1 1 0 0 0 16 73 1 0 0 0 0 73 74 1 6 0 0 0 73 75 1 0 0 0 0 75 76 1 0 0 0 0 14 76 1 0 0 0 0 76 77 1 1 0 0 0 76 78 1 0 0 0 0 11 78 1 0 0 0 0 78 79 1 1 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 10 81 1 0 0 0 0 81 82 1 1 0 0 0 81 83 1 0 0 0 0 8 83 1 0 0 0 0 83 84 1 1 0 0 0 5 84 1 0 0 0 0 84 85 1 6 0 0 0 2 86 1 0 0 0 0 86 87 1 0 0 0 0 88 87 1 1 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 1 0 0 0 91 92 1 0 0 0 0 90 93 1 0 0 0 0 93 94 1 6 0 0 0 93 95 1 0 0 0 0 95 96 1 1 0 0 0 95 97 1 0 0 0 0 88 97 1 0 0 0 0 97 98 1 6 0 0 0 M END > PHUB000013 > phytohub > 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 > C63H106O35 > 1423.506 > 1422.651465113 > 35 > 204 > -9.187112547444801e-05 > 146.82063229859983 > 0 > 22 > 0 > 0 > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > -1.70 > -7.528736117999999 > -1.95 > 1 > 0 > 11 > 0 > 11.831919965868789 > 11.422696678496772 > -3.678622843774449 > 565.0500000000002 > 318.7673 > 22 > 0 > 1.59e+01 g/l > (2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6S)-6-{[(2R,3R,4S,5R,6R)-2-{[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15R,16R,18S)-6,15-dihydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan-16-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol > 0 $$$$