Mrv0541 02241221102D
71 75 0 0 0 0 999 V2000
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-2.8131 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8131 -0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -1.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0987 1.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0448 -0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4819 0.5865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3064 0.5577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 1.2573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5681 1.2285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0053 1.9282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9554 0.5001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 0.4713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2171 1.1710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1672 -0.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 -0.0844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0987 -2.1757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 -1.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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8.7372 -0.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3503 0.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1350 0.1267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3065 -0.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6934 -1.2323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9088 -0.9774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2957 -1.5294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5111 -1.2745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3395 -0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5549 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8980 -1.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0695 -2.6335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.2296 1.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5118 1.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3242 1.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.6670 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9492 2.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1973 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0098 0.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5401 0.3543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3525 0.4975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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21.3538 -0.7400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9249 0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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16.0704 1.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB005522
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=O)CC(=O)\C=C\CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CC(=O)OC1=C(C)C(C)=C2OC(C)(C\C=C\C(=O)CC(=O)\C=C\CC3(C)CCC4=C(C)C(OC(C)=O)=C(C)C(C)=C4O3)CCC2=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C39H48O8.C20H26O4/c1-22-24(3)36-32(26(5)34(22)44-28(7)40)15-19-38(9,46-36)17-11-13-30(42)21-31(43)14-12-18-39(10)20-16-33-27(6)35(45-29(8)41)23(2)25(4)37(33)47-39;1-12(21)11-16(22)7-6-9-20(5)10-8-17-15(4)18(23)13(2)14(3)19(17)24-20/h11-14H,15-21H2,1-10H3;6-7,23H,8-11H2,1-5H3/b13-11+,14-12+;7-6+
> <INCHI_KEY>
STEBXSCCMKRNFN-NZCDHXEHSA-N
> <FORMULA>
C59H74O12
> <MOLECULAR_WEIGHT>
975.2117
> <EXACT_MASS>
974.518027832
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
72.15450371427073
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-yl acetate
> <JCHEM_LOGP>
9.242725218999999
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.532009994506598
> <JCHEM_PKA_STRONGEST_BASIC>
-4.346356930492419
> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002
> <JCHEM_REFRACTIVITY>
185.26160000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl)hept-5-ene-2,4-dione; 2-[(2E,7E)-9-[6-(acetyloxy)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4,6-dioxonona-2,7-dien-1-yl]-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005522
> <GENERIC_NAME>
2,2-Dimethylhexanal
$$$$