5281004 -OEChem-10051719323D 65 69 0 1 0 0 0 0 0999 V2000 -2.7759 -0.7608 0.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 -1.3090 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 2.7608 1.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 1.6283 -0.5333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.9755 2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3148 -1.8857 1.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2594 1.0729 -0.1471 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4683 0.0786 -1.0273 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0046 0.4676 -1.2127 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6687 0.4364 -0.2423 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6978 0.5056 0.1957 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3553 -0.0913 -2.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -0.0147 -1.7018 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6125 1.0627 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 1.3688 1.2259 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2468 0.7979 0.0855 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7086 -0.5295 -2.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 2.5120 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -0.2656 -2.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -0.2276 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 1.3170 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -1.6913 -0.3034 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5899 2.2087 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.6843 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -3.0758 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 1.7932 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -1.0865 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 -0.1693 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 -1.1084 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9782 -3.5391 1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3619 -4.9157 1.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -0.9027 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 1.4551 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -0.5233 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 0.7281 -2.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.0372 -2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3958 0.6341 -2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 0.0784 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0985 1.7929 1.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 1.1666 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 -0.4761 -3.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -1.5546 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9032 2.5749 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 3.2160 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 2.8996 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 0.6822 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6564 -1.0457 -2.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5318 -1.6820 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 2.9877 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6528 2.2842 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 2.4756 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5609 1.3706 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 3.2374 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -3.0696 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3959 -3.7864 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 2.7488 1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 1.0611 2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1971 -1.8067 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -0.1860 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -3.5680 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4622 -2.8325 1.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4477 1.1032 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -5.6622 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 -4.9115 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4438 -5.2266 2.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 15 1 0 0 0 0 3 53 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 62 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 27 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > DB01222 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VOVIALXJUBGFJZ-KWVAZRHASA-N/SDF?record_type=3d > [H][C@@]12C[C@H]3OC(CCC)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22+,23-,24-,25+/m0/s1 > VOVIALXJUBGFJZ-KWVAZRHASA-N > C25H34O6 > 430.5339 > 430.23553882 > 6 > 65 > -1.9089825748524095e-07 > 46.878643346335664 > 1 > 2 > 0 > 1 > (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 2.42 > 2.733890000333333 > -3.97 > 0 > 0 > 5 > 0 > 14.912842232492377 > 13.747499803717407 > -2.851415360050529 > 93.06 > 116.10979999999998 > 4 > 1 > 4.57e-02 g/l > biotin > 0 $$$$