Mrv0541 02241212522D 82 85 0 0 0 0 999 V2000 -4.2134 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2134 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4989 -0.8250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4989 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7845 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2168 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9313 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7892 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5037 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2181 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6471 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3616 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6259 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 -1.5395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -0.4642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9326 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7905 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.7905 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5050 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5050 1.2375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3250 -0.6128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3616 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6635 1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3568 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0713 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7857 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5002 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2147 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9292 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6436 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3581 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0726 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7870 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7870 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3568 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.5015 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5015 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7870 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0726 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3581 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6436 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9292 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2194 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9339 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6484 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3628 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0773 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7918 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5063 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2207 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9352 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6497 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3641 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3641 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9339 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0786 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0786 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3641 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3641 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6497 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9352 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2207 -2.0625 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 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 3 43 1 1 0 0 0 5 28 1 1 0 0 0 5 29 1 6 0 0 0 6 29 1 6 0 0 0 9 30 1 0 0 0 0 13 31 1 0 0 0 0 18 32 1 0 0 0 0 22 33 1 0 0 0 0 35 25 1 0 0 0 0 25 36 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 36 39 1 0 0 0 0 36 40 1 0 0 0 0 38 63 1 1 0 0 0 35 41 1 6 0 0 0 25 41 1 6 0 0 0 35 42 1 1 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 55 2 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 56 1 0 0 0 0 56 57 2 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 61 62 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 75 2 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 2 0 0 0 0 73 74 1 0 0 0 0 74 76 1 0 0 0 0 76 77 2 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 2 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 M END > CHEM026346 > chemdb > CCCCC\C=C/C\C=C/CCCCCCCC(=O)O[C@@H]1C[C@@]2(C)O[C@@]2(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]23O[C@]2(C)C[C@@H](OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)CC3(C)C)C(C)(C)C1 > InChI=1S/C76H114O6/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-53-69(77)79-67-59-71(7,8)75(73(11,61-67)81-75)57-55-65(5)51-45-49-63(3)47-43-44-48-64(4)50-46-52-66(6)56-58-76-72(9,10)60-68(62-74(76,12)82-76)80-70(78)54-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h15,17,21-24,27-30,43-52,55-58,67-68H,13-14,16,18-20,25-26,31-42,53-54,59-62H2,1-12H3/b17-15-,23-21-,24-22-,29-27-,30-28-,44-43+,49-45+,50-46+,57-55+,58-56+,63-47+,64-48+,65-51+,66-52+/t67-,68-,73+,74+,75-,76-/m0/s1 > XTQLPSFUMDUTBI-COOCWZOPSA-N > C76H114O6 > 1123.7148 > 1122.86154138 > 4 > 143.810627441975 > 0 > 0 > 0 > 0 > (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > 11.02 > 21.068235291999997 > -7.80 > 1 > 4 > 0 > -3.9811701152958077 > 77.66 > 363.4967999999999 > 41 > 0 > 1.78e-05 g/l > (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S,4S,6R)-2,2,6-trimethyl-4-[(9Z,12Z)-octadeca-9,12-dienoyloxy]-7-oxabicyclo[4.1.0]heptan-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptan-3-yl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate > 0 > Violaxanthin linoleate linolenate $$$$