Mrv1652309182104272D
41 41 0 0 1 0 999 V2000
4.4989 -14.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -15.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9314 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -14.6042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6423 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3567 -14.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0712 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0712 -15.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7857 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5002 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2146 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9291 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6436 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3580 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0725 -14.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1587 -13.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5457 -13.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9657 -13.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3782 -14.3267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1987 -14.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8262 -14.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9977 -15.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3846 -16.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5561 -17.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9431 -17.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3408 -17.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5123 -18.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2969 -18.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4684 -19.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2531 -19.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -13.7792 0.0000 O 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
1 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 2 0 0 0 0
17 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
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 2 0 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
14 41 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294595
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C33H58O8/c1-3-5-7-8-9-10-15-19-32(38)40-24-27(35)25-41-33(39)20-16-12-11-14-18-28-29(31(37)23-30(28)36)22-21-26(34)17-13-6-4-2/h21-22,26-30,34-36H,3-20,23-25H2,1-2H3/b22-21+/t26-,27+,28+,29+,30-/m0/s1
> <INCHI_KEY>
BKUCVRWOIJWKFN-ZFDJEVKPSA-N
> <FORMULA>
C33H58O8
> <MOLECULAR_WEIGHT>
582.819
> <EXACT_MASS>
582.413168828
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
70.92189686528002
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl decanoate
> <ALOGPS_LOGP>
5.75
> <JCHEM_LOGP>
6.666290807999998
> <ALOGPS_LOGS>
-5.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.296625429791927
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.526059888937432
> <JCHEM_PKA_STRONGEST_BASIC>
-1.597394312802559
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
161.3278
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.93e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-({7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]heptanoyl}oxy)propyl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$