58003830 -OEChem-04091814473D 81 82 0 1 0 0 0 0 0999 V2000 2.0437 0.6254 0.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4271 0.1493 -0.4132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 2.9902 2.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3357 3.5323 0.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 0.9822 -0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6909 -0.2898 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 2.0648 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 -1.4108 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 -3.8447 -0.0174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1453 -2.7004 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 1.6191 -1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 -3.5310 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 1.5477 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 1.0051 -0.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1268 -3.0519 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 0.5441 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 -2.7406 0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5352 -2.1673 -0.4507 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3318 -4.2965 1.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 -0.8101 -1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2503 0.8586 -1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 -0.0227 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 0.3113 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -0.1538 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0948 0.2835 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9316 -3.2080 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5566 1.6562 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 1.3216 -2.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 -0.4850 2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1362 2.7938 0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4900 -0.7598 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 4.0435 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2151 3.1435 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 -0.0520 -1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -0.6935 -1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 2.9739 -0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 2.3365 -2.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 -1.0776 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -1.6298 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 -4.6967 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -3.0594 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -2.4782 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 2.5005 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 0.8923 -2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -2.7737 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 -4.4339 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4618 0.8993 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 1.7211 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 2.5035 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -2.1464 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2903 -3.8225 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7963 -3.6606 0.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -2.0433 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4142 -2.0068 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -5.2102 1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 -4.5152 0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -3.5380 1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3713 -0.9344 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 -0.4865 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6592 0.4290 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9479 0.0311 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1506 -3.3463 -2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 -4.1778 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 -2.8859 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4539 1.9575 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7644 1.5047 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9115 2.4138 -2.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 0.9152 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 0.9970 -3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 0.1687 3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -0.4882 2.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -1.5181 2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 2.4640 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 -0.7561 3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4256 -0.1937 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7187 -1.7960 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8253 -0.5225 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 4.4102 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 4.8523 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 3.8363 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 3.2231 3.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 16 1 0 0 0 0 2 25 1 0 0 0 0 2 77 1 0 0 0 0 3 33 1 0 0 0 0 3 81 1 0 0 0 0 4 33 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 11 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 14 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 16 2 0 0 0 0 14 21 1 0 0 0 0 15 17 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 23 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 2 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 27 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 30 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 31 76 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > DBMET02035 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NJIUWSABAIXPGI-UHFFFAOYSA-N/SDF?record_type=3d > CC(CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1)CCCC(C)C(O)=O > InChI=1S/C29H48O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h19-21,30H,8-18H2,1-7H3,(H,31,32) > NJIUWSABAIXPGI-UHFFFAOYSA-N > C29H48O4 > 460.699 > 460.355260026 > 4 > 81 > 56.86876165893753 > 0 > 2 > 0 > 0 > 13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)-2,6,10-trimethyltridecanoic acid > 7.38 > 9.443442677000002 > -6.87 > 0 > 2 > -1 > 10.802178810155162 > 4.999793180837479 > -4.852614901836805 > 66.75999999999999 > 137.0654 > 13 > 0 > 6.25e-05 g/l > 13-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)-2,6,10-trimethyltridecanoic acid > 0 $$$$