Mrv1652309192103582D
52 52 0 0 1 0 999 V2000
11.2622 -21.1916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5477 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5477 -19.9541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8332 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1188 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4043 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6898 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9753 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2609 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1175 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6885 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9740 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5451 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1694 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8838 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5983 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0273 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9766 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6911 -21.1916 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6911 -22.0166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4056 -22.4291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4056 -20.7791 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1201 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1201 -22.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8345 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5490 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2635 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9779 -21.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6924 -20.7791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6924 -19.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4069 -19.5416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.4931 -18.7211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.8800 -18.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.3001 -18.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7126 -19.2641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.5331 -19.3503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1606 -19.8772 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.3321 -20.6841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7190 -21.2362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8905 -22.0431 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2774 -22.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6751 -22.2981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8467 -23.1051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6313 -23.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8028 -24.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5874 -24.4219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 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
1 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
25 28 1 1 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 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 2 0 0 0 0
35 36 1 0 0 0 0
37 36 1 1 0 0 0
37 38 1 0 0 0 0
38 39 1 1 0 0 0
38 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
37 43 1 0 0 0 0
43 44 1 6 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 1 6 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0296491
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(49)51-36-38(35-45)52-44(50)31-27-23-22-25-29-39-40(42(48)34-41(39)47)33-32-37(46)28-24-6-4-2/h22,25,32-33,37-41,45-47H,3-21,23-24,26-31,34-36H2,1-2H3/b25-22-,33-32+/t37-,38-,39+,40+,41-/m0/s1
> <INCHI_KEY>
OHKXRIWWRKEGFV-NLWBISGXSA-N
> <FORMULA>
C44H78O8
> <MOLECULAR_WEIGHT>
735.1
> <EXACT_MASS>
734.569669472
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
92.73282238433774
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl henicosanoate
> <ALOGPS_LOGP>
8.59
> <JCHEM_LOGP>
11.194624466333334
> <ALOGPS_LOGS>
-6.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.584195125013554
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.884573917437613
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973943811951514
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
213.05540000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl henicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$