Mrv0541 05061309042D
27 26 0 0 0 0 999 V2000
-12.9789 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2645 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5500 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8355 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1211 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4066 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6921 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9776 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2632 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5487 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8342 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1198 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4053 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9763 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2619 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1185 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -7.1447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -6.7322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -7.9697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8329 -5.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5960 -5.9072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -6.7322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 1 0 0 0 0
14 13 1 0 0 0 0
15 14 1 0 0 0 0
16 15 1 0 0 0 0
17 16 1 0 0 0 0
18 17 1 0 0 0 0
21 2 1 0 0 0 0
22 18 1 0 0 0 0
22 19 1 0 0 0 0
23 19 1 0 0 0 0
23 20 1 0 0 0 0
24 21 2 0 0 0 0
25 22 2 0 0 0 0
26 23 1 0 0 0 0
27 20 1 0 0 0 0
27 21 1 0 0 0 0
M END
> <DATABASE_ID>
FDB015215
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)CC(O)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)19-23(26)20-27-21(2)24/h23,26H,3-20H2,1-2H3
> <INCHI_KEY>
ZLVJJMWEIHRVLD-UHFFFAOYSA-N
> <FORMULA>
C23H44O4
> <MOLECULAR_WEIGHT>
384.5931
> <EXACT_MASS>
384.323959896
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
49.703745812287465
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-hydroxy-4-oxohenicosyl acetate
> <ALOGPS_LOGP>
7.55
> <JCHEM_LOGP>
6.705900789
> <ALOGPS_LOGS>
-6.31
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.76739194048016
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.25320552705714
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1194599416799935
> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001
> <JCHEM_REFRACTIVITY>
111.35229999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.87e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-oxohenicosyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB015215
> <GENERIC_NAME>
Tetrahydropersin
$$$$