Mrv1652308141918282D 62 65 0 0 1 0 999 V2000 -8.2500 11.5436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5342 13.8055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0605 13.7236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 14.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 10.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4414 8.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2444 10.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0518 10.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1456 13.0778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2592 10.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0610 9.7131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 9.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0703 8.6835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2776 8.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6831 9.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8905 8.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6923 7.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0887 6.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 6.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 6.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 6.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 7.3106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 7.0818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1079 12.2954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 12.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6579 10.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 10.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3879 12.1914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 11.9106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 7.7682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 9.4843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 8.3403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 10.0564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 8.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 13.7509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 11.5677 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3210 13.0505 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8561 9.3699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4598 7.9970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0450 10.5140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8947 11.5403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6395 11.0860 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2432 9.7131 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0727 7.6538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 9.1411 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4322 10.8572 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1255 8.4547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6647 8.1114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 7.6538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 9.3699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8997 7.7682 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6719 12.9958 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3683 11.6223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 11.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 12.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6671 8.2258 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 11.3148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2447 12.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 10.2852 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 9.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 2 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 26 25 2 0 0 0 0 28 27 1 0 0 0 0 30 29 1 0 0 0 0 33 31 1 0 0 0 0 34 32 1 0 0 0 0 36 3 1 0 0 0 0 36 4 1 0 0 0 0 37 5 1 0 0 0 0 37 25 1 0 0 0 0 38 9 1 0 0 0 0 38 26 1 0 0 0 0 38 36 1 0 0 0 0 39 27 2 0 0 0 0 39 35 1 0 0 0 0 40 31 1 0 0 0 0 40 35 1 0 0 0 0 41 28 1 0 0 0 0 42 29 1 0 0 0 0 42 37 1 6 0 0 0 43 30 1 0 0 0 0 41 43 1 0 0 0 0 44 32 1 0 0 0 0 41 44 1 0 0 0 0 45 24 1 0 0 0 0 46 6 1 6 0 0 0 46 33 1 0 0 0 0 46 39 1 0 0 0 0 44 46 1 0 0 0 0 47 7 1 6 0 0 0 47 34 1 0 0 0 0 47 42 1 0 0 0 0 43 47 1 0 0 0 0 48 45 2 0 0 0 0 40 49 1 0 0 0 0 49 45 1 0 0 0 0 50 13 1 0 0 0 0 51 14 1 0 0 0 0 52 16 1 0 0 0 0 53 17 1 0 0 0 0 54 25 1 0 0 0 0 55 26 1 0 0 0 0 37 56 1 6 0 0 0 38 57 1 1 0 0 0 40 58 1 1 0 0 0 41 59 1 6 0 0 0 42 60 1 1 0 0 0 43 61 1 1 0 0 0 44 62 1 1 0 0 0 M END > FDB093536 > foodb > [H]\C(CCCCC)=C(/[H])C\C([H])=C(\[H])CCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)C(\[H])=C(/[H])[C@@]([H])(CC)C(C)C)[C@@]3(C)CC[C@]21[H] > InChI=1S/C47H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-45(48)49-40-31-33-46(6)39(35-40)27-28-41-43-30-29-42(47(43,7)34-32-44(41)46)37(5)25-26-38(9-2)36(3)4/h13-14,16-17,25-27,36-38,40-44H,8-12,15,18-24,28-35H2,1-7H3/b14-13-,17-16-,26-25+/t37-,38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 > RTNVUOHAWBDCDC-XWWRXWGSSA-N > C47H78O2 > 675.139 > 674.600181752 > 1 > 127 > 89.41959805168894 > 0 > 0 > 0 > 0 > (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate > 10.51 > 14.568903054333337 > -8.11 > 1 > 4 > 0 > -7.042198548687182 > 26.3 > 215.90930000000003 > 21 > 0 > 5.22e-06 g/l > (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,3E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (9Z,12Z)-octadeca-9,12-dienoate > 0 > FDB093536 > stigmasteryl-18:2 $$$$