9920281 Mrv1652307301919582D 85 88 0 0 1 0 999 V2000 5.8269 1.0093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -2.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3625 0.5511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8269 -1.4657 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5414 -1.0532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1125 -1.0532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3617 -1.4713 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5414 -0.2282 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3550 -2.3307 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8402 -2.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -0.2282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 0.0233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8269 0.1843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3220 -1.3046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0993 -2.7603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -2.7842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8035 -0.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3573 -2.0977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8236 -1.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 -0.6463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -2.3366 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5784 0.8074 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8150 -1.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 -3.4971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8347 1.5916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7942 1.0638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6420 1.7617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8982 2.5459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7055 2.7161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9618 3.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2565 2.1021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7198 -0.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 0.4692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3577 -3.0319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 -2.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3427 -2.2297 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 0.2525 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6087 -0.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 0.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 0.4401 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1150 -1.7723 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7654 -1.5597 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -3.1531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 -3.1505 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 -0.9828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1838 -0.2985 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -0.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 -0.6083 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9654 -2.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 -2.4896 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7491 -1.7689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3431 -2.0034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9986 -2.3091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3043 -1.6534 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8796 -0.6503 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -0.1349 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 -0.6424 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -2.8481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6462 -0.9587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -1.5252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 -3.2463 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -3.9442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 -3.7543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5566 -3.7546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -3.9391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -3.2397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 1.2651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8177 2.1029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3283 1.6637 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 1.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 1.2227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 0.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.4889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7433 0.8928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6589 1.2506 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 1.6897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5567 2.9267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4480 3.3414 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1207 3.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4757 3.6592 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8758 1.7604 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5981 1.7213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6372 2.4436 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 1 1 1 0 0 0 1 69 1 0 0 0 0 22 2 1 1 0 0 0 2 75 1 0 0 0 0 23 3 1 6 0 0 0 3 76 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 1 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 6 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 34 1 6 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 1 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 1 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 36 1 6 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 23 1 0 0 0 0 12 41 1 6 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 24 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 24 1 0 0 0 0 22 60 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 30 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 31 2 0 0 0 0 30 79 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 80 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 33 85 1 0 0 0 0 M END > FDB014676 > foodb > [H]O[C@]1([H])C([H])([H])[C@]2([H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])([C@@]12[H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H] > InChI=1S/C30H52O3/c1-19(2)10-9-14-30(8,33)20-11-16-29(7)25(20)21(31)18-23-27(5)15-13-24(32)26(3,4)22(27)12-17-28(23,29)6/h10,20-25,31-33H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24-,25-,27-,28+,29+,30+/m0/s1 > PYXFVCFISTUSOO-VUFVRDRTSA-N > C30H52O3 > 460.743 > 460.391645534 > 3 > 85 > 57.194952446245544 > 1 > 3 > 0 > 0 > (1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,16-diol > 5.531937804999999 > 0 > 4 > 0 > 15.150133290201893 > 14.53039578199013 > -0.835121836431343 > 60.69 > 137.23590000000002 > 4 > 0 > (1R,2R,5S,7R,10R,11R,14S,15R,16R)-14-[(2R)-2-hydroxy-6-methylhept-5-en-2-yl]-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,16-diol > 0 > FDB014676 > Protopanaxadiol $$$$