Mrv0541 05061304532D
24 24 0 0 0 0 999 V2000
-2.1719 10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1149 10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2583 9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4383 8.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1162 9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8508 9.5608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8306 10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6872 9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2988 10.1739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5451 9.8384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6713 9.6471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8306 11.0759 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6872 9.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4703 10.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4017 10.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6314 9.0179 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
14 12 1 0 0 0 0
15 13 1 0 0 0 0
16 11 1 0 0 0 0
17 14 1 0 0 0 0
18 15 1 0 0 0 0
18 17 1 0 0 0 0
19 14 1 0 0 0 0
20 15 1 0 0 0 0
21 16 2 0 0 0 0
22 17 1 0 0 0 0
23 13 1 0 0 0 0
23 16 1 0 0 0 0
24 12 1 0 0 0 0
24 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001120
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C18H34O6/c1-2-3-4-5-6-7-8-9-10-11-16(21)23-13-15(20)18-17(22)14(19)12-24-18/h14-15,17-20,22H,2-13H2,1H3
> <INCHI_KEY>
LWZFANDGMFTDAV-UHFFFAOYSA-N
> <FORMULA>
C18H34O6
> <MOLECULAR_WEIGHT>
346.459
> <EXACT_MASS>
346.23553882
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
40.05278317364861
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl dodecanoate
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
2.5744639660000006
> <ALOGPS_LOGS>
-2.82
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.472613395945103
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74629378056699
> <JCHEM_PKA_STRONGEST_BASIC>
-3.522596966141043
> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001
> <JCHEM_REFRACTIVITY>
90.08089999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
14
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.30e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
sorbitan monolaurate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001120
> <GENERIC_NAME>
Sorbitan laurate
$$$$