Mrv0541 02241201202D
28 27 0 0 1 0 999 V2000
23.5989 -5.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9239 -5.7429 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2487 -5.3531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.2741 -5.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.5736 -5.7429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.3970 -6.5225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5116 -6.5522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.9681 -6.5224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6826 -6.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6826 -7.7600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1420 -5.7422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8565 -5.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5709 -5.7423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2855 -5.3298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9999 -5.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7144 -5.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4288 -5.7424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1434 -5.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8578 -5.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5723 -5.3300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2868 -5.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0012 -5.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7157 -5.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4302 -5.3302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1446 -5.7427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8591 -5.3303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4276 -5.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7131 -5.7421 0.0000 C 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 1 1 0 0 0 0
5 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 1 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
6 9 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
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 5 1 0 0 0 0
27 11 1 0 0 0 0
28 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB027922
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](CO)(COCCCCCCCCCCCCCCCCCC)OC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C23H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-21-23(20-24)27-22(2)25/h23-24H,3-21H2,1-2H3/t23-/m0/s1
> <INCHI_KEY>
HUQABGDIJUXLRG-QHCPKHFHSA-N
> <FORMULA>
C23H46O4
> <MOLECULAR_WEIGHT>
386.6089
> <EXACT_MASS>
386.33960996
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
50.70278682571214
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(octadecyloxy)propan-2-yl acetate
> <ALOGPS_LOGP>
7.98
> <JCHEM_LOGP>
6.793098216000001
> <ALOGPS_LOGS>
-6.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.578924731794302
> <JCHEM_PKA_STRONGEST_BASIC>
-2.982978322313171
> <JCHEM_POLAR_SURFACE_AREA>
55.76
> <JCHEM_REFRACTIVITY>
112.70639999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.83e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(octadecyloxy)propan-2-yl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB027922
> <GENERIC_NAME>
DG(18:0e/2:0/0:0)
$$$$