Mrv1652306192122253D 62 67 0 0 0 0 999 V2000 -1.2842 -2.0672 2.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 -1.4649 3.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0884 -2.6665 3.3426 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5068 -2.2611 3.7420 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5062 -1.3385 4.9564 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0561 -2.0517 6.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -0.1324 4.7422 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1606 -0.5325 4.3234 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7072 0.7145 4.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3368 1.5174 2.8773 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3257 2.5427 2.7439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 0.6519 1.5996 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5493 -0.6469 1.7917 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5125 -1.4793 0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0476 -0.6871 -0.7114 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3080 0.6549 -0.9513 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0952 0.3868 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 1.5802 -1.8771 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4875 2.4005 -2.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3409 1.8051 -4.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2635 2.4664 -5.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7949 3.8260 -5.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3414 4.4215 -5.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 4.3707 -3.7979 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0015 3.6400 -2.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 2.4390 -0.8746 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3160 1.8202 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2814 2.4484 0.4047 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1092 2.7850 0.2961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 1.3908 0.3760 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3001 -2.8512 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 -2.5298 3.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0316 -1.3205 2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -3.2775 4.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -3.3369 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0743 -3.1714 3.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 -1.7731 2.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.9940 5.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6668 -2.7948 6.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 0.5227 3.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 0.4431 5.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 -1.0842 5.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.4298 4.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 1.3659 5.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 2.0178 3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 3.0025 1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 0.3764 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -0.3280 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 -2.3759 0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 -1.8213 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9951 -1.3092 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1143 -0.5054 -0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 1.3130 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6902 -0.2499 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 -0.1184 -2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 0.9392 -2.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 0.8018 -4.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 2.0433 -6.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0229 4.2328 -1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 3.4571 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 1.9384 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 2.7144 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 0 0 0 10 12 1 0 0 0 0 5 6 1 0 0 0 0 16 30 1 0 0 0 0 13 12 1 0 0 0 0 26 18 1 0 0 0 0 18 16 1 0 0 0 0 28 26 1 0 0 0 0 13 48 1 1 0 0 0 2 1 1 6 0 0 0 18 19 1 0 0 0 0 2 13 1 0 0 0 0 19 20 1 0 0 0 0 12 47 1 6 0 0 0 20 21 2 0 0 0 0 8 2 1 0 0 0 0 21 22 1 0 0 0 0 8 9 1 0 0 0 0 22 24 1 0 0 0 0 9 10 1 0 0 0 0 24 25 1 0 0 0 0 25 19 2 0 0 0 0 13 14 1 0 0 0 0 22 23 2 0 0 0 0 12 30 1 0 0 0 0 16 17 1 6 0 0 0 16 15 1 0 0 0 0 8 42 1 1 0 0 0 30 28 1 0 0 0 0 30 29 1 6 0 0 0 28 29 1 0 0 0 0 15 14 1 0 0 0 0 8 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 26 27 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 1 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 5 38 1 1 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 6 39 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 18 56 1 6 0 0 0 26 60 1 6 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 25 59 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 28 62 1 1 0 0 0 11 46 1 0 0 0 0 27 61 1 0 0 0 0 M END > NP0028570 > NP-MRD > [H]O[C@]1([H])[C@@]2([H])O[C@]22[C@]3([H])[C@@]([H])(O[H])C([H])([H])[C@]4([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]1([H])C1=C([H])OC(=O)C([H])=C1[H] > InChI=1S/C24H32O6/c1-22-7-5-14(25)9-13(22)10-16(26)19-15(22)6-8-23(2)18(12-3-4-17(27)29-11-12)20(28)21-24(19,23)30-21/h3-4,11,13-16,18-21,25-26,28H,5-10H2,1-2H3/t13-,14-,15-,16-,18-,19-,20-,21+,22-,23+,24+/m0/s1 > QZSDLORFTDRQJO-KYAJEFCZSA-N > C24H32O6 > 416.514 > 416.21988875 > 5 > 62 > 44.3467440789005 > 1 > 3 > 0 > 1 > 5-[(1S,2S,4R,5S,6S,7R,10S,11S,14S,16S,18S)-5,14,18-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-6-yl]-2H-pyran-2-one > 1.29 > 1.0214497920000007 > -3.43 > 0 > 6 > 0 > 14.869419337060183 > 13.720661106380518 > -1.3564277085043455 > 99.52000000000001 > 109.1953 > 1 > 1 > 1.53e-01 g/l > 5-[(1S,2S,4R,5S,6S,7R,10S,11S,14S,16S,18S)-5,14,18-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.0^{2,4}.0^{2,7}.0^{11,16}]octadecan-6-yl]pyran-2-one > 0 > NP0028570 > 5beta,15alpha-dihydroxy resibufogenin $$$$