Mrv0541 05061305422D
23 22 0 0 0 0 999 V2000
8.7730 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4875 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2020 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9164 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6309 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3454 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0599 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7743 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4888 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2033 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9177 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6322 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3467 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0612 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7756 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.3480 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9190 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -4.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 -5.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0624 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.6335 -3.7638 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4901 -5.8263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2046 -4.5888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 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
18 16 1 0 0 0 0
18 17 1 0 0 0 0
19 15 1 0 0 0 0
20 16 1 0 0 0 0
21 18 1 0 0 0 0
22 19 2 0 0 0 0
23 17 1 0 0 0 0
23 19 1 0 0 0 0
M END
> <DATABASE_ID>
M2MDB001929
> <DATABASE_NAME>
M2MDB
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(O)CO
> <INCHI_IDENTIFIER>
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3
> <INCHI_KEY>
QHZLMUACJMDIAE-UHFFFAOYSA-N
> <FORMULA>
C19H38O4
> <MOLECULAR_WEIGHT>
330.5026
> <EXACT_MASS>
330.277009704
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
42.146157618616414
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2,3-dihydroxypropyl hexadecanoate
> <ALOGPS_LOGP>
5.73
> <JCHEM_LOGP>
5.082039879666667
> <ALOGPS_LOGS>
-4.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
15.561713304317518
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.619245765321082
> <JCHEM_PKA_STRONGEST_BASIC>
-2.968684336972288
> <JCHEM_POLAR_SURFACE_AREA>
66.76
> <JCHEM_REFRACTIVITY>
94.10749999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.70e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2,3-dihydroxypropyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21534
> <GENERIC_NAME>
Glycerol-1-monopalmitate
$$$$