Mrv0541 02241212032D 62 69 0 0 0 0 999 V2000 -0.6894 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6894 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 -0.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 0.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 1.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 0.6289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9241 1.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 1.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 1.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 0.5905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6482 1.8086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 0.4282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5076 0.0157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 0.0157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8898 -1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7147 -1.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9691 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -0.4901 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6327 -0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5520 -1.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -1.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3993 -1.1693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -2.4356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -2.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5808 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5597 -1.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2733 -1.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -2.2266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 -2.4686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4864 -0.4351 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3114 -0.3911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6098 -1.1693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 -1.6849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 1.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 1.6230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1194 0.3870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -0.2344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8898 2.6116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1222 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -1.3727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -2.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1222 -2.6116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -2.1991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1222 -0.1353 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -0.5478 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5520 -0.9602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9003 1.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 0.7994 0.0000 O 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 1 45 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 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 51 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 28 38 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 39 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 40 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 37 41 1 0 0 0 0 37 44 1 0 0 0 0 41 42 1 0 0 0 0 41 49 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 52 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 46 48 2 0 0 0 0 46 62 1 0 0 0 0 52 53 1 0 0 0 0 52 57 1 0 0 0 0 52 59 1 0 0 0 0 53 54 1 0 0 0 0 53 58 1 0 0 0 0 54 55 1 0 0 0 0 54 60 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > CHEM033426 > chemdb > CC(CC1(C)CCC(O1)C12CCC(C)(CC(O1)C1OC(C)(CC1=O)C(O)C1CCC3(CCCC(O3)C(C)C(O)=O)O1)O2)\C=C(/C)\C=C\C1OC(CC1O)C1(O)OCCC(C)C1O > InChI=1S/C47H72O15/c1-26(10-11-33-30(48)22-37(56-33)47(54)39(50)28(3)14-20-55-47)21-27(2)23-42(5)16-13-36(60-42)46-19-18-43(6,62-46)25-35(59-46)38-31(49)24-44(7,61-38)40(51)34-12-17-45(58-34)15-8-9-32(57-45)29(4)41(52)53/h10-11,21,27-30,32-40,48,50-51,54H,8-9,12-20,22-25H2,1-7H3,(H,52,53)/b11-10+,26-21+ > DGIMWLBARADZNP-UGXWGHHOSA-N > C47H72O15 > 877.0656 > 876.487121634 > 15 > 96.06133557604774 > 0 > 5 > 0 > 0 > 2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid > 2.72 > 4.738027598 > -5.00 > 1 > 8 > -1 > 10.218205319846215 > 4.003806104985479 > -3.216085386097733 > 209.12999999999997 > 224.5840000000001 > 12 > 0 > 8.84e-03 g/l > 2-(2-{[5-(1-{5-[(3E,5E)-6-[5-(2,3-dihydroxy-4-methyloxan-2-yl)-3-hydroxyoxolan-2-yl]-2,4-dimethylhexa-3,5-dien-1-yl]-5-methyloxolan-2-yl}-5-methyl-2,8-dioxabicyclo[3.2.1]octan-3-yl)-2-methyl-4-oxooxolan-2-yl](hydroxy)methyl}-1,6-dioxaspiro[4.5]decan-7-yl)propanoic acid > 0 > Pectenotoxin 2 secoacid > 212502-87-9 > 7-Epipectenotoxin 2 secoacid $$$$