Mrv1652309192109292D
39 39 0 0 1 0 999 V2000
2.9496 -12.2213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 -11.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 -10.9838 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8062 -11.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0918 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6227 -11.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0517 -11.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7661 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6641 -11.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3786 -12.2213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3786 -13.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -13.4588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 -11.8088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8075 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8075 -13.0463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5220 -11.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2365 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9509 -11.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6654 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3799 -11.8088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0943 -12.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8088 -11.8088 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.8951 -10.9883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2820 -10.4363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7020 -10.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1145 -11.5313 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9350 -11.6175 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5625 -12.1443 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7340 -12.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1209 -13.5034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2925 -14.3103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6794 -14.8624 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.0771 -14.5653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2486 -15.3722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0332 -15.6272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2047 -16.4341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9894 -16.6891 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
1 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
12 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 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
24 23 1 1 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
24 30 1 0 0 0 0
30 31 1 6 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 6 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0297247
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C31H54O8/c1-3-5-7-8-13-17-30(36)38-23-25(22-32)39-31(37)18-14-10-9-12-16-26-27(29(35)21-28(26)34)20-19-24(33)15-11-6-4-2/h19-20,24-27,29,32-33,35H,3-18,21-23H2,1-2H3/b20-19+/t24-,25-,26+,27+,29+/m0/s1
> <INCHI_KEY>
VWVDJBYJAJLFAE-BTMRCCCHSA-N
> <FORMULA>
C31H54O8
> <MOLECULAR_WEIGHT>
554.765
> <EXACT_MASS>
554.381868699
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
66.44658087565904
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl octanoate
> <ALOGPS_LOGP>
4.86
> <JCHEM_LOGP>
5.777153477999997
> <ALOGPS_LOGS>
-5.22
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.93257044129447
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.325071103696779
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137481771137
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
152.12580000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.35e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl octanoate
> <JCHEM_VEBER_RULE>
0
$$$$