Marvin 07021315252D 117128 0 0 0 0 999 V2000 9.3667 -11.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3708 -12.6750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0832 -12.2589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -19.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0875 -18.5583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5004 -19.2682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 -13.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -14.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -13.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -17.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7958 -18.1500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0838 -16.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -17.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6247 -18.1500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3335 -18.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 -16.9132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0499 -17.3336 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0668 -15.6874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3458 -16.0909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -16.1077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7624 -16.9289 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4627 -17.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 -16.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4904 -15.7067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1910 -16.1336 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9069 -15.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 -14.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 -14.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -16.9146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5097 -18.5635 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -16.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -17.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 -18.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 -18.1696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -16.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 -17.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6157 -16.1355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 -19.9840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 -19.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -17.7855 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6036 -18.6091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3127 -19.0236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0309 -18.6168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0354 -17.7909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3217 -17.3717 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3234 -16.5467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7525 -17.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7425 -19.0342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -19.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0387 -16.1357 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7493 -16.5516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4625 -16.1440 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4684 -15.3187 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7549 -14.9026 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0355 -15.3118 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3216 -14.8984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7594 -14.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1852 -14.9103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 -16.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8973 -15.3270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8890 -16.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5969 -16.5672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3162 -16.1624 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.3229 -15.3365 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6104 -14.9154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6147 -14.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0412 -14.9306 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0267 -16.5817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0188 -17.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.2999 -17.8077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2900 -18.6291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.9987 -19.0522 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7188 -18.6478 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7304 -17.8203 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.4483 -17.4138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4279 -19.0696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9876 -19.8771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5701 -19.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8612 -18.6100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 -18.1521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2237 -17.3284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -16.9170 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6510 -17.3270 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6518 -18.1530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9363 -18.5689 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9349 -19.3939 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3671 -18.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -16.9129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 -16.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -15.6812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7369 -19.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4485 -20.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0196 -20.2668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 -21.1015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1546 -21.5189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1458 -22.3427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8566 -22.7600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5748 -22.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5778 -21.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8664 -21.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2870 -22.7687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2825 -23.5937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4760 -13.6690 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2278 -14.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7832 -13.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5667 -12.8462 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9564 -12.2911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0790 -11.4339 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 -18.9708 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3333 -17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4833 -16.5292 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2292 -18.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0333 -16.9583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8917 -14.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4708 -14.4917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3000 -16.9917 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 55 56 1 0 0 0 0 24 28 1 0 0 0 0 56 57 1 6 0 0 0 25 26 1 0 0 0 0 55 58 1 6 0 0 0 26 27 1 0 0 0 0 54 59 1 1 0 0 0 27 8 1 0 0 0 0 53 60 1 6 0 0 0 8 28 1 0 0 0 0 61 59 1 0 0 0 0 61 62 1 0 0 0 0 13 16 1 0 0 0 0 10 29 1 1 0 0 0 14 15 1 0 0 0 0 11 30 1 1 0 0 0 15 34 1 0 0 0 0 61 66 1 0 0 0 0 62 63 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 13 31 1 1 0 0 0 66 67 1 6 0 0 0 34 17 1 0 0 0 0 65 68 1 1 0 0 0 17 32 1 1 0 0 0 64 69 1 6 0 0 0 16 17 1 0 0 0 0 70 69 1 0 0 0 0 70 71 1 0 0 0 0 21 33 1 6 0 0 0 10 11 1 0 0 0 0 33 35 1 0 0 0 0 2 1 1 1 0 0 0 70 75 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 25 36 1 1 0 0 0 75 76 1 6 0 0 0 2 3 1 0 0 0 0 74 77 1 1 0 0 0 36 37 1 0 0 0 0 73 78 1 1 0 0 0 16 19 1 0 0 0 0 72 79 1 1 0 0 0 36 38 2 0 0 0 0 79 80 1 0 0 0 0 17 21 1 0 0 0 0 81 30 1 0 0 0 0 81 82 1 0 0 0 0 4 39 2 0 0 0 0 20 18 2 0 0 0 0 4 40 1 0 0 0 0 18 19 1 0 0 0 0 41 37 1 1 0 0 0 81 86 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 0 0 0 0 85 86 1 0 0 0 0 41 42 1 0 0 0 0 86 87 1 6 0 0 0 20 21 1 0 0 0 0 85 88 1 1 0 0 0 8 7 1 0 0 0 0 84 89 1 6 0 0 0 10 12 1 0 0 0 0 83 90 1 1 0 0 0 11 5 1 0 0 0 0 90 91 1 0 0 0 0 5 14 1 0 0 0 0 49 92 1 0 0 0 0 41 46 1 0 0 0 0 92 93 1 0 0 0 0 42 43 1 0 0 0 0 92 94 2 0 0 0 0 43 44 1 0 0 0 0 93 95 2 0 0 0 0 44 45 1 0 0 0 0 95 96 1 0 0 0 0 45 46 1 0 0 0 0 96 97 2 0 0 0 0 20 24 1 0 0 0 0 97 98 1 0 0 0 0 46 47 1 6 0 0 0 98 99 2 0 0 0 0 21 22 1 0 0 0 0 99100 1 0 0 0 0 45 48 1 1 0 0 0 100101 2 0 0 0 0 101 96 1 0 0 0 0 22 23 1 0 0 0 0 99102 1 0 0 0 0 44 49 1 1 0 0 0 102103 1 0 0 0 0 23 25 1 0 0 0 0 104 58 1 0 0 0 0 104105 1 0 0 0 0 43 50 1 1 0 0 0 24 25 1 0 0 0 0 51 47 1 0 0 0 0 105106 1 0 0 0 0 106 2 1 0 0 0 0 2107 1 0 0 0 0 107104 1 0 0 0 0 51 52 1 0 0 0 0 107108 1 6 0 0 0 13 12 1 0 0 0 0 1109 1 0 0 0 0 13 14 1 0 0 0 0 14110 1 6 0 0 0 9 8 1 0 0 0 0 16111 1 6 0 0 0 5 4 1 6 0 0 0 24112 1 1 0 0 0 5 6 1 0 0 0 0 81113 1 6 0 0 0 51 56 1 0 0 0 0 51114 1 6 0 0 0 52 53 1 0 0 0 0 61115 1 6 0 0 0 53 54 1 0 0 0 0 104116 1 6 0 0 0 54 55 1 0 0 0 0 70117 1 6 0 0 0 M END > CHEBI:66464 > E-senegasaponin a > The E-isomer of senegasaponin a. > 3 > 3-O-beta-D-glucopyranosylpresenegenin 28-O-{[beta-D-apiofuranosyl(1->3)][beta-D-galactopyranosyl(1->4)-beta-D-xylopyranosyl(1->4)]-alpha-L-rhamnopyranosyl(1->3)}{4-O-(E)-4"-methoxycinnamoyl}-beta-D-fucopyranoside > beta-D-galactopyranosyl-(1->4)-beta-D-xylopyranosyl-(1->4)-6-deoxy-3-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-O-[(2beta,3beta)-3-(beta-D-glucopyranosyloxy)-2,23,27-trihydroxy-23,28-dioxoolean-12-en-28-yl]-4-O-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-beta-D-galactopyranose > C74H110O35 > 1559.64420 > 1558.68277 > 0 > [H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)\C=C\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O > InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-36(72)35-14-15-41-69(5)24-37(79)59(108-62-51(88)48(85)45(82)39(26-76)102-62)71(7,66(92)93)42(69)17-18-70(41,6)73(35,28-77)22-21-72/h9-14,16,31-32,36-42,44-65,75-79,81-91,95H,15,17-30H2,1-8H3,(H,92,93)/b16-11+/t31-,32+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,69-,70-,71+,72+,73+,74-/m1/s1 > MHKVFEQHYBEOHA-IONNRMTHSA-N > 7333709 > 8582013 $$$$