Mrv1652309192108322D
40 40 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
9.3799 -10.9838 0.0000 O 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 1 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 2 0 0 0 0
22 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 0 0 0 0
25 31 1 0 0 0 0
31 32 1 6 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 6 0 0 0
34 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
39 40 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0297119
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C31H54O9/c1-3-5-7-8-10-15-30(37)39-22-25(21-32)40-31(38)16-12-11-14-24(34)19-27-26(28(35)20-29(27)36)18-17-23(33)13-9-6-4-2/h17-18,23,25-29,32-33,35-36H,3-16,19-22H2,1-2H3/b18-17+/t23-,25-,26+,27+,28+,29-/m0/s1
> <INCHI_KEY>
CPSDCXICHNSJEP-DTSZJMRKSA-N
> <FORMULA>
C31H54O9
> <MOLECULAR_WEIGHT>
570.764
> <EXACT_MASS>
570.376783319
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
94
> <JCHEM_AVERAGE_POLARIZABILITY>
66.8225830643596
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropyl octanoate
> <ALOGPS_LOGP>
3.58
> <JCHEM_LOGP>
3.9837200329999973
> <ALOGPS_LOGS>
-4.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.756330443945384
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.240851878973878
> <JCHEM_PKA_STRONGEST_BASIC>
-1.626310731533331
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
153.80280000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.81e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropyl octanoate
> <JCHEM_VEBER_RULE>
0
$$$$