Mrv0541 02241215292D
20 19 0 0 0 0 999 V2000
-1.1134 -1.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 -0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 -1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0309 -0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 -1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 -0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5158 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7733 1.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1134 1.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 1.4846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3709 0.6596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 0.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 0.2471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 0.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5983 1.4021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2583 0.5771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2583 0.1646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
M END
> <DATABASE_ID>
FDB021203
> <DATABASE_NAME>
foodb
> <SMILES>
OCCCCCCC(O)CCCCCCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H32O4/c17-14-10-6-5-8-12-15(18)11-7-3-1-2-4-9-13-16(19)20/h15,17-18H,1-14H2,(H,19,20)
> <INCHI_KEY>
VJZBXAQGWLMYMS-UHFFFAOYSA-N
> <FORMULA>
C16H32O4
> <MOLECULAR_WEIGHT>
288.4229
> <EXACT_MASS>
288.230059512
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
35.851332557110254
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
10,16-dihydroxyhexadecanoic acid
> <ALOGPS_LOGP>
4.34
> <JCHEM_LOGP>
3.433185634
> <ALOGPS_LOGS>
-3.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
16.843942820561402
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019962200907
> <JCHEM_PKA_STRONGEST_BASIC>
-1.1986655162786937
> <JCHEM_POLAR_SURFACE_AREA>
77.75999999999999
> <JCHEM_REFRACTIVITY>
80.68179999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.76e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
10,16-dihydroxy-palmitic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021203
> <GENERIC_NAME>
10,16-Dihydroxyhexadecanoic acid
$$$$