Phaseoloside D Mrv2104 06072104192D 96106 0 0 1 0 999 V2000 13.9145 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 3.9849 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9145 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 2.5559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.9145 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7395 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.7395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9145 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5020 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 -2.4454 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -3.1599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4395 -3.8743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -3.1599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2020 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5520 -0.3020 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0145 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1270 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.5841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 -1.1144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1270 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6907 1.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7766 1.5642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 1.9515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 2.3388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5520 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7270 -3.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 -1.7309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5020 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.9145 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7395 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.6270 -0.3020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 -0.3020 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8645 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6895 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8645 -1.0164 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.6895 -1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4520 -1.7309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8645 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6270 -1.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2145 -2.4454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3895 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.2145 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9770 1.1270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.3895 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 2.5559 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 12.2645 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2645 3.2704 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4395 3.2704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6770 3.9849 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.2645 4.6993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 1 0 0 0 5 6 1 0 0 0 0 7 6 1 6 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 6 0 0 0 11 10 1 1 0 0 0 11 12 1 0 0 0 0 12 13 1 1 0 0 0 12 14 1 0 0 0 0 14 15 1 6 0 0 0 14 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 1 0 0 0 19 21 1 0 0 0 0 21 22 1 1 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 18 25 1 0 0 0 0 25 26 1 1 0 0 0 27 26 1 1 0 0 0 27 28 1 0 0 0 0 28 29 1 6 0 0 0 28 30 1 0 0 0 0 30 31 1 1 0 0 0 32 31 1 1 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 1 0 0 0 35 37 1 0 0 0 0 37 38 1 1 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 1 0 0 0 40 42 1 0 0 0 0 35 42 1 0 0 0 0 42 43 1 1 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 46 45 1 6 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 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 46 53 1 0 0 0 0 53 54 1 1 0 0 0 53 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 40 57 1 0 0 0 0 45 57 1 0 0 0 0 57 58 1 6 0 0 0 37 59 1 0 0 0 0 32 59 1 0 0 0 0 59 60 1 6 0 0 0 59 61 1 1 0 0 0 61 62 1 0 0 0 0 30 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 27 65 1 0 0 0 0 65 66 1 6 0 0 0 64 67 1 1 0 0 0 67 68 1 0 0 0 0 67 69 2 0 0 0 0 16 70 1 0 0 0 0 70 71 1 0 0 0 0 11 71 1 0 0 0 0 71 72 1 1 0 0 0 72 73 1 0 0 0 0 9 74 1 0 0 0 0 74 75 1 1 0 0 0 76 75 1 6 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 6 0 0 0 79 80 1 0 0 0 0 78 81 1 0 0 0 0 81 82 1 6 0 0 0 81 83 1 0 0 0 0 83 84 1 6 0 0 0 83 85 1 0 0 0 0 76 85 1 0 0 0 0 85 86 1 1 0 0 0 74 87 1 0 0 0 0 87 88 1 6 0 0 0 87 89 1 0 0 0 0 7 89 1 0 0 0 0 89 90 1 1 0 0 0 4 91 1 0 0 0 0 91 92 1 6 0 0 0 91 93 1 0 0 0 0 93 94 1 6 0 0 0 93 95 1 0 0 0 0 2 95 1 0 0 0 0 95 96 1 1 0 0 0 M END > PHUB000184 > phytohub > C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](O)CO[C@H]4O[C@@H]4[C@@H](O)[C@H](O[C@H]5CC[C@@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C)C=C[C@@]76C)[C@@]5(C)CO)O[C@@H]([C@H]4O)C(O)=O)O[C@@H]3CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O > InChI=1S/C65H104O31/c1-25-35(70)39(74)43(78)54(87-25)86-23-31-38(73)41(76)52(96-55-44(79)40(75)37(72)29(20-66)88-55)59(90-31)92-48-30(21-67)89-56(45(80)42(48)77)95-51-36(71)28(69)22-85-58(51)93-49-46(81)50(53(83)84)94-57(47(49)82)91-34-12-13-62(5)32(63(34,6)24-68)11-14-65(8)33(62)10-9-26-27-19-60(2,3)15-16-61(27,4)17-18-64(26,65)7/h9,17-18,25,27-52,54-59,66-82H,10-16,19-24H2,1-8H3,(H,83,84)/t25-,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+,54+,55-,56-,57+,58-,59-,61+,62-,63+,64+,65+/m0/s1 > CVMFAOXHGIFMQV-BVXNWBLKSA-N > C65H104O31 > 1381.516 > 1380.656156569 > 31 > 200 > -0.9998289024410021 > 143.90605977185194 > 0 > 18 > 0 > 0 > (2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,8a,9,10,11,12,12a,14,14a,14b-octadecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5R,6R)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxyoxane-2-carboxylic acid > 0.39 > -2.8670464063333325 > -2.87 > 1 > -1 > 11 > -1 > 11.724295791359614 > 3.3483467634822572 > -3.6855192304481084 > 491.9700000000002 > 321.63959999999986 > 17 > 0 > 1.88e+00 g/l > phaseoloside D > 0 $$$$