Mrv0541 02241212572D 61 65 0 0 0 0 999 V2000 -3.1232 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8377 -0.5893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1232 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 0.2357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6943 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 -0.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 0.2357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9798 1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 1.4733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 0.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 1.4733 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5192 0.3933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 1.7281 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2337 2.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5193 2.5532 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9482 2.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 2.9657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3771 1.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 2.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0916 2.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 3.7907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3771 4.2032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 2.9657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 2.2983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9798 1.0607 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8390 -0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9811 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6956 -1.4143 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6956 -2.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9811 -2.6518 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2666 -2.2393 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2666 -1.4143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5522 -1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5522 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4100 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4100 -2.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9811 -3.4768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1245 -1.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5534 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2679 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9824 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6969 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4113 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1258 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8403 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5547 -1.0018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2692 -1.4143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2692 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5547 -2.6518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5547 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2692 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9837 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6982 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4126 -3.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1271 -3.8893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 7 6 1 0 0 0 0 6 5 1 0 0 0 0 5 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 7 10 1 0 0 0 0 12 7 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 15 1 0 0 0 0 14 13 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 21 20 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 21 25 1 1 0 0 0 25 26 1 0 0 0 0 19 27 1 6 0 0 0 14 28 1 1 0 0 0 10 29 1 1 0 0 0 6 30 1 1 0 0 0 3 39 1 1 0 0 0 17 19 1 1 0 0 0 31 44 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 41 1 1 0 0 0 36 35 1 0 0 0 0 35 42 1 6 0 0 0 36 37 1 0 0 0 0 36 43 1 1 0 0 0 37 38 1 0 0 0 0 37 40 1 6 0 0 0 38 39 1 1 0 0 0 41 44 1 0 0 0 0 31 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 2 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 M END > CHEM025867 > chemdb > CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@]4([H])C5CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]5(C)CCC34)C2)[C@H](O)[C@@H](O)[C@@H]1O > InChI=1S/C53H90O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-36-46-48(55)49(56)50(57)51(60-46)59-41-31-33-52(6)40(35-41)27-28-42-44-30-29-43(53(44,7)34-32-45(42)52)38(5)25-26-39(9-2)37(3)4/h13-14,16-17,27,37-39,41-46,48-51,55-57H,8-12,15,18-26,28-36H2,1-7H3/b14-13-,17-16-/t38-,39-,41+,42+,43-,44?,45?,46-,48-,49+,50-,51-,52+,53-/m1/s1 > LGOFPEZSCRRDEE-FQHKQNPBSA-N > C53H90O7 > 839.2775 > 838.668655234 > 6 > 105.23993793269975 > 0 > 3 > 0 > 0 > [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate > 9.39 > 13.159989065333338 > -7.07 > 1 > 5 > 0 > 13.21480817275626 > 12.212166672319515 > -3.6490850980813834 > 105.45000000000002 > 247.20600000000002 > 25 > 0 > 7.20e-05 g/l > [(2R,3S,4S,5R,6R)-6-{[(2R,5S,10S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate > 0 > Sitosterol 3-O-(6'-O-linoleyl-beta-D-glucoside) $$$$