Mrv0541 05061304582D
33 36 0 0 0 0 999 V2000
-4.2813 -1.6049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 -2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6450 -5.2659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8736 -1.7754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 -0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -3.7786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -4.3506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -4.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 -3.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6542 -3.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 -3.5498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8942 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -3.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3182 -0.4608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6868 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -4.6939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1200 -2.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 -1.2617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8524 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2997 -2.5201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 -2.2913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -1.9481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 -2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 -1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 -1.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4653 -2.1769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2671 -2.9778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -0.2320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -3.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1108 -3.6642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9034 -0.9184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8708 -1.6049 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8 7 1 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
15 1 1 0 0 0 0
15 2 1 0 0 0 0
15 12 1 0 0 0 0
16 3 1 0 0 0 0
16 8 2 0 0 0 0
16 9 1 0 0 0 0
17 13 1 0 0 0 0
18 14 1 0 0 0 0
19 10 1 0 0 0 0
20 12 1 0 0 0 0
21 20 1 0 0 0 0
22 19 1 0 0 0 0
23 17 1 0 0 0 0
23 21 2 0 0 0 0
24 18 2 0 0 0 0
24 21 1 0 0 0 0
25 17 2 0 0 0 0
25 18 1 0 0 0 0
26 22 1 0 0 0 0
27 4 1 0 0 0 0
27 5 1 0 0 0 0
27 19 1 0 0 0 0
27 22 1 0 0 0 0
28 6 1 0 0 0 0
28 11 1 0 0 0 0
28 13 1 0 0 0 0
28 26 1 0 0 0 0
29 14 2 0 0 0 0
30 20 2 0 0 0 0
31 23 1 0 0 0 0
32 24 1 0 0 0 0
33 25 1 0 0 0 0
33 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001339
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CC(=O)C1=C(O)C2=C(OC3C4C(CC\C(C)=C/CCC3(C)C2)C4(C)C)C(C=O)=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8-
> <INCHI_KEY>
JIUCFHYHXVNZMU-PXNMLYILSA-N
> <FORMULA>
C28H38O5
> <MOLECULAR_WEIGHT>
454.5983
> <EXACT_MASS>
454.271924326
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
51.78790708091717
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde
> <ALOGPS_LOGP>
5.26
> <JCHEM_LOGP>
7.9985662546666685
> <ALOGPS_LOGS>
-4.90
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
10.13248287059628
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.442115560401334
> <JCHEM_PKA_STRONGEST_BASIC>
-3.637545925937715
> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001
> <JCHEM_REFRACTIVITY>
131.21149999999994
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.74e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(7Z)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.0²,⁴.0¹³,¹⁸]nonadeca-7,13(18),14,16-tetraene-17-carbaldehyde
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001339
> <GENERIC_NAME>
Euglobal VII
$$$$