MG(29:0/0:0/0:0)
Mrv1652309191822482D
37 36 0 0 0 0 999 V2000
24.1437 -6.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1826 -7.0350 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
22.2214 -6.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.1436 -5.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.2601 -7.0350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4325 -8.1450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.9378 -8.1588 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
23.4292 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.4292 -4.1864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.7151 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0010 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2868 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5727 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8586 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1445 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4304 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7162 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0021 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2880 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5739 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8597 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1456 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4315 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7174 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0033 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2891 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5750 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8609 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1468 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4327 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7185 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0044 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2903 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5762 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 -4.9578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1479 -5.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -4.9578 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 6 0 0 0
2 7 1 1 0 0 0
4 8 1 0 0 0 0
8 9 2 0 0 0 0
8 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
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 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0045217
> <DATABASE_NAME>
MIME
> <SMILES>
[H][C@@](O)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C32H64O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-32(35)36-30-31(34)29-33/h31,33-34H,2-30H2,1H3/t31-/m1/s1
> <INCHI_KEY>
PEVUFEPPDDXNNI-WJOKGBTCSA-N
> <FORMULA>
C32H64O4
> <MOLECULAR_WEIGHT>
512.86
> <EXACT_MASS>
512.480460541
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
70.31824242570889
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2,3-dihydroxypropyl nonacosanoate
> <ALOGPS_LOGP>
9.88
> <JCHEM_LOGP>
10.861432524666668
> <ALOGPS_LOGS>
-7.23
> <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>
66.75999999999999
> <JCHEM_REFRACTIVITY>
153.9205
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.01e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2,3-dihydroxypropyl nonacosanoate
> <JCHEM_VEBER_RULE>
0
$$$$