Mrv1652309182106312D
43 43 0 0 1 0 999 V2000
6.7348 -15.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0203 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0203 -14.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4492 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1637 -15.6007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1637 -16.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8782 -16.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8782 -15.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5927 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5927 -16.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3071 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0216 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7361 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4505 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1650 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1650 -14.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8795 -13.9507 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9657 -13.1303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7727 -12.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1852 -13.6732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0057 -13.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6332 -14.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8047 -15.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1916 -15.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3631 -16.4523 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7500 -17.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1477 -16.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3193 -17.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1039 -17.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2754 -18.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0600 -18.8310 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
1 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
17 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 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 2 0 0 0 0
27 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 6 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0294885
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C36H60O7/c1-3-5-7-8-9-10-11-12-13-18-22-35(40)42-29-32(28-37)43-36(41)23-19-15-14-17-20-30-24-27-34(39)33(30)26-25-31(38)21-16-6-4-2/h14,17,24-27,30-33,37-38H,3-13,15-16,18-23,28-29H2,1-2H3/b17-14-,26-25+/t30-,31-,32-,33+/m0/s1
> <INCHI_KEY>
VNUWSPCUQPCHJN-URFVAHEESA-N
> <FORMULA>
C36H60O7
> <MOLECULAR_WEIGHT>
604.869
> <EXACT_MASS>
604.433904272
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
73.5432280604806
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl tridecanoate
> <ALOGPS_LOGP>
7.20
> <JCHEM_LOGP>
8.788755972999997
> <ALOGPS_LOGS>
-6.33
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.999950628525156
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.576137968775171
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555716981058
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001
> <JCHEM_REFRACTIVITY>
175.9022
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.82e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl tridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$