Mrv1652306031609012D
30 29 0 0 0 0 999 V2000
-6.9020 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9585 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 -1.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1875 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2440 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 -0.9651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4730 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5296 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 -0.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 0.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0441 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1006 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 1.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3296 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3862 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 1.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 2.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6151 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 4.8099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9572 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 2.7474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
10 7 1 0 0 0 0
11 8 1 0 0 0 0
12 9 1 0 0 0 0
13 10 1 0 0 0 0
14 11 1 0 0 0 0
15 12 1 0 0 0 0
16 13 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
21 19 1 0 0 0 0
21 20 1 0 0 0 0
22 16 1 0 0 0 0
23 17 1 0 0 0 0
24 18 1 0 0 0 0
25 22 2 0 0 0 0
26 23 2 0 0 0 0
27 24 2 0 0 0 0
28 19 1 0 0 0 0
28 22 1 0 0 0 0
29 20 1 0 0 0 0
29 23 1 0 0 0 0
30 21 1 0 0 0 0
30 24 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0259217
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C24H44O6/c1-4-7-10-13-16-22(25)28-19-21(30-24(27)18-15-12-9-6-3)20-29-23(26)17-14-11-8-5-2/h21H,4-20H2,1-3H3
> <INCHI_KEY>
PJHKBYALYHRYSK-UHFFFAOYSA-N
> <FORMULA>
C24H44O6
> <MOLECULAR_WEIGHT>
428.61
> <EXACT_MASS>
428.313789137
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
74
> <JCHEM_AVERAGE_POLARIZABILITY>
52.66825349242998
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1,3-bis(heptanoyloxy)propan-2-yl heptanoate
> <ALOGPS_LOGP>
6.42
> <JCHEM_LOGP>
6.920793729333335
> <ALOGPS_LOGS>
-6.01
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.565867985322382
> <JCHEM_POLAR_SURFACE_AREA>
78.9
> <JCHEM_REFRACTIVITY>
117.06329999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
23
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.15e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
triheptanoin
> <JCHEM_VEBER_RULE>
0
$$$$