ChEBI Marvin 01250717032D 47 51 0 0 1 0 999 V2000 16.7012 -14.4475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9816 -14.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.6872 -15.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2690 -14.4544 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9746 -13.2039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9886 -15.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6977 -12.7847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2690 -15.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 14.5564 -14.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2620 -13.6196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9746 -16.4525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5564 -15.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8543 -14.4544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.8543 -15.2788 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.1312 -14.0353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1277 -15.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9746 -14.8736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2620 -16.1102 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2274 -14.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7151 -13.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4473 -13.1969 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.4473 -12.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4438 -14.0318 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.4438 -14.8568 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9428 -12.4157 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2329 -12.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.6619 -12.1202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3763 -11.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2329 -12.1202 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5185 -11.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9474 -11.7077 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.9474 -10.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8053 -11.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0908 -12.9452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0908 -12.1202 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 21.8053 -12.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.5197 -12.9452 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 23.2342 -12.5327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9487 -12.9452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5197 -13.7702 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.8053 -14.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9487 -13.7702 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 24.6631 -14.1827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2342 -14.1827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 23.2342 -15.0077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6631 -12.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3776 -12.9452 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 17 1 6 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 1 0 0 0 5 7 1 0 0 0 0 6 11 2 0 0 0 0 6 8 1 0 0 0 0 21 7 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 1 0 0 0 9 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 1 0 0 0 13 14 1 0 0 0 0 14 16 1 1 0 0 0 23 19 1 0 0 0 0 19 20 1 0 0 0 0 26 20 1 0 0 0 0 26 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 1 0 0 0 23 24 1 6 0 0 0 26 25 1 6 0 0 0 26 29 1 0 0 0 0 31 27 1 0 0 0 0 27 28 1 0 0 0 0 28 35 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 6 0 0 0 31 32 1 6 0 0 0 35 33 1 0 0 0 0 35 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 38 37 1 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 40 44 1 0 0 0 0 44 42 1 0 0 0 0 42 39 1 0 0 0 0 39 46 1 6 0 0 0 40 41 1 1 0 0 0 42 43 1 1 0 0 0 44 45 1 6 0 0 0 46 47 1 0 0 0 0 M END > CHEBI:23890 > ecdysone 25-O-D-glucopyranoside > 3 > Ecdysone 25-O-glucopyranoside > (22R)-2beta,3beta,14,22-tetrahydroxy-6-oxo-5beta-cholest-7-en-25-yl D-glucopyranoside > C33H54O11 > 626.77526 > 626.36661 > 0 > [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O > InChI=1S/C33H54O11/c1-16(21(35)8-9-30(2,3)44-29-28(41)27(40)26(39)25(15-34)43-29)17-7-11-33(42)19-12-22(36)20-13-23(37)24(38)14-31(20,4)18(19)6-10-32(17,33)5/h12,16-18,20-21,23-29,34-35,37-42H,6-11,13-15H2,1-5H3/t16-,17+,18-,20-,21+,23+,24-,25+,26+,27-,28+,29?,31+,32+,33+/m0/s1 > YJBCWBWOULRKGL-OKFUDBSCSA-N > 112172-82-4 > 112172-82-4 $$$$