Mrv0541 08291401242D 101110 0 0 1 0 999 V2000 4.5416 -3.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 -2.6117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0156 1.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -1.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9939 -6.4893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7771 -7.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0632 -2.5402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0165 -2.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3315 0.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6655 0.0266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7678 0.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1807 1.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3647 1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7275 1.0059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4205 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1643 -1.6255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6194 -0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3632 -1.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 -2.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0003 -5.4177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -0.9181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2053 -7.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2887 -4.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3935 -3.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9062 -2.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1888 -0.8814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5299 -1.9293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 -1.1984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8775 -0.2177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -2.8553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -1.9660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.6614 1.3143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0820 -1.5639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7701 -6.2099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.4783 -7.4983 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.9297 -3.9667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 18.8249 -5.3918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2357 -0.4646 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.7492 0.1811 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.8766 -1.0940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3845 -2.3314 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.6942 -1.8985 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.7022 -0.2357 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0434 -1.2835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 14.9070 -1.2665 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.0345 -2.5416 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4115 -1.0399 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.3006 -1.5825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3728 -0.7596 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2312 -8.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4524 -6.6737 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.3997 0.5319 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7409 -0.5160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2544 0.1297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.5479 -1.8959 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7140 -1.8075 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 15.0895 -0.4620 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.4831 -0.7780 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0703 0.0079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8182 -1.0766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1069 -3.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5300 -9.1475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.9582 -9.1027 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9519 0.8973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2907 -1.5369 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1043 -6.1681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4273 -0.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.2095 -2.5428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8593 -1.4053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5126 -1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9249 -0.3942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5742 0.1823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2711 -0.5337 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2005 -2.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5838 0.6537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5742 2.3487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2001 2.5539 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -1.3203 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2392 -2.7335 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3071 0.8008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6666 -7.0284 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5041 -8.3229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7525 -4.0272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6434 -5.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8046 0.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1082 -0.5616 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5224 -1.6074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -2.2096 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0886 -1.3382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3200 0.3111 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5569 -0.6378 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2613 -0.7531 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8544 -2.6329 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2274 -1.1617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6951 -1.0223 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6753 -1.5271 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1989 -7.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8863 -0.1139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4384 0.2515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6086 0.6432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13 12 2 0 0 0 0 14 12 1 0 0 0 0 16 15 1 0 0 0 0 18 17 1 0 0 0 0 31 1 1 0 0 0 0 31 19 2 0 0 0 0 31 20 1 0 0 0 0 32 2 1 1 0 0 0 32 19 1 0 0 0 0 32 29 1 0 0 0 0 33 3 1 1 0 0 0 33 13 1 0 0 0 0 34 4 2 0 0 0 0 34 22 1 0 0 0 0 35 5 1 6 0 0 0 35 21 1 0 0 0 0 36 6 1 6 0 0 0 36 23 1 0 0 0 0 37 24 1 0 0 0 0 37 25 1 0 0 0 0 38 21 1 0 0 0 0 38 24 1 1 0 0 0 39 15 1 0 0 0 0 40 14 1 0 0 0 0 40 39 1 0 0 0 0 41 17 1 0 0 0 0 42 20 1 1 0 0 0 42 34 1 0 0 0 0 43 26 1 0 0 0 0 43 41 1 0 0 0 0 44 27 1 0 0 0 0 45 28 1 0 0 0 0 46 16 1 0 0 0 0 47 25 1 1 0 0 0 48 22 1 0 0 0 0 49 26 1 0 0 0 0 50 27 1 0 0 0 0 51 23 1 0 0 0 0 52 35 1 0 0 0 0 52 36 1 6 0 0 0 53 33 1 0 0 0 0 53 44 1 0 0 0 0 54 45 1 0 0 0 0 55 54 1 0 0 0 0 56 7 1 1 0 0 0 56 18 1 0 0 0 0 56 47 1 0 0 0 0 57 8 1 6 0 0 0 57 28 1 0 0 0 0 57 48 1 0 0 0 0 58 9 1 1 0 0 0 58 30 1 0 0 0 0 58 46 1 0 0 0 0 59 10 1 1 0 0 0 59 30 1 0 0 0 0 59 49 1 0 0 0 0 60 11 1 1 0 0 0 60 50 1 0 0 0 0 60 55 1 0 0 0 0 61 29 1 0 0 0 0 37 62 1 6 0 0 0 63 51 2 0 0 0 0 64 51 1 0 0 0 0 55 65 1 1 0 0 0 56 66 1 6 0 0 0 67 38 1 0 0 0 0 67 52 1 0 0 0 0 68 39 1 0 0 0 0 68 44 1 0 0 0 0 69 43 1 0 0 0 0 69 47 1 0 0 0 0 70 45 1 0 0 0 0 70 50 1 0 0 0 0 71 46 1 0 0 0 0 71 49 1 0 0 0 0 72 48 1 0 0 0 0 72 54 1 0 0 0 0 73 40 1 0 0 0 0 73 58 1 0 0 0 0 74 41 1 0 0 0 0 74 59 1 0 0 0 0 75 42 1 0 0 0 0 75 57 1 0 0 0 0 76 53 1 0 0 0 0 76 60 1 0 0 0 0 77 12 1 0 0 0 0 78 13 1 0 0 0 0 79 19 1 0 0 0 0 32 80 1 6 0 0 0 33 81 1 1 0 0 0 35 82 1 1 0 0 0 36 83 1 1 0 0 0 37 84 1 6 0 0 0 38 85 1 6 0 0 0 39 86 1 6 0 0 0 40 87 1 1 0 0 0 41 88 1 1 0 0 0 42 89 1 6 0 0 0 43 90 1 6 0 0 0 44 91 1 6 0 0 0 45 92 1 6 0 0 0 46 93 1 6 0 0 0 47 94 1 6 0 0 0 48 95 1 1 0 0 0 49 96 1 6 0 0 0 50 97 1 6 0 0 0 52 98 1 1 0 0 0 53 99 1 1 0 0 0 54100 1 1 0 0 0 55101 1 6 0 0 0 M END > CHEM003090 > chemdb > [H]C(=C(C)C[C@]1([H])O[C@]2(C)C[C@]3([H])O[C@]4([H])C[C@]5([H])O[C@]6([H])CC[C@]7([H])O[C@]8([H])C[C@]9([H])O[C@]([H])(C[C@]([H])(O)C[C@]%10([H])C[C@@]([H])(C)[C@]([H])(O%10)[C@@]([H])(C)CC(O)=O)[C@@](C)(O)CC[C@@]9([H])O[C@@]8(C)C[C@@]7(C)O[C@@]6([H])C\C([H])=C([H])/[C@@]([H])(C)[C@@]5([H])O[C@@]4(C)[C@]([H])(O)[C@@]3([H])O[C@@]2([H])CC1=C)[C@@]([H])(C)CO > InChI=1S/C60H94O16/c1-31(19-32(2)29-61)20-42-34(4)22-48-57(8,75-42)28-45-54(72-48)55(65)60(11)50(70-45)27-44-53(76-60)33(3)13-12-14-40-39(68-44)15-16-46-58(9,73-40)30-59(10)49(71-46)26-43-41(74-59)17-18-56(7,66)47(69-43)25-37(62)24-38-21-35(5)52(67-38)36(6)23-51(63)64/h12-13,19,32-33,35-50,52-55,61-62,65-66H,4,14-18,20-30H2,1-3,5-11H3,(H,63,64)/b13-12-,31-19+/t32-,33-,35-,36+,37-,38+,39-,40+,41-,42+,43+,44+,45+,46+,47-,48+,49-,50-,52+,53-,54+,55-,56+,57-,58-,59+,60-/m1/s1 > PLNXKBYHTXJJIY-ISIUNFMJSA-N > C60H94O16 > 1071.3788 > 1070.65418696 > 16 > 170 > 122.88155630628849 > 0 > 5 > 0 > 0 > (3S)-3-[(2S,3R,5S)-5-[(2R)-3-[(1R,3S,5R,7S,9R,11S,14S,16R,17R,18S,20R,21R,22Z,25S,27R,29S,31R,34S,35R,37S,39R,41S)-17,34-dihydroxy-11-[(4R)-5-hydroxy-2,4-dimethylpent-2-en-1-yl]-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁷,⁴¹.0²⁹,³⁹.0³¹,³⁷]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid > 3.75 > 4.683953143000001 > -5.58 > 1 > 10 > -1 > 12.86891234046811 > 4.554611154731956 > -1.7897215412581988 > 210.51999999999992 > 282.25789999999984 > 11 > 0 > 2.84e-03 g/l > (3S)-3-[(2S,3R,5S)-5-[(2R)-3-[(1R,3S,5R,7S,9R,11S,14S,16R,17R,18S,20R,21R,22Z,25S,27R,29S,31R,34S,35R,37S,39R,41S)-17,34-dihydroxy-11-[(4R)-5-hydroxy-2,4-dimethylpent-2-en-1-yl]-9,18,21,27,29,34-hexamethyl-12-methylidene-2,6,10,15,19,26,30,36,40-nonaoxanonacyclo[23.18.0.0³,²⁰.0⁵,¹⁸.0⁷,¹⁶.0⁹,¹⁴.0²⁷,⁴¹.0²⁹,³⁹.0³¹,³⁷]tritetracont-22-en-35-yl]-2-hydroxypropyl]-3-methyloxolan-2-yl]butanoic acid > 0 > T3D4130 > Gambieric acid B > 141363-65-7 > Organic Compound; Ether; Marine Toxin; Animal Toxin; Natural Compound; PFAS $$$$