Mrv1652309192106292D
53 53 0 0 1 0 999 V2000
11.2900 -22.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.5755 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5755 -24.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8610 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1465 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4321 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7176 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0031 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2887 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5742 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8597 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1452 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7163 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2874 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1416 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8561 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9995 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0044 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7189 -22.9905 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.4334 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1478 -22.9905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8623 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8623 -24.2280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.5768 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2912 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0057 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7202 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4347 -22.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1491 -23.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8636 -22.9905 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9498 -22.1700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.3367 -21.6180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7568 -21.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1693 -22.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9898 -22.7992 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.6173 -23.3261 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.7888 -24.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1757 -24.6851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3472 -25.4921 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7341 -26.0441 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.1319 -25.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3034 -26.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.0880 -26.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2595 -27.6159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0442 -27.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7189 -22.1655 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
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
23 24 1 0 0 0 0
1 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 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
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 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
26 53 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0296837
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=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/C45H82O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(50)52-36-39(47)37-53-45(51)32-28-24-23-26-30-40-41(43(49)35-42(40)48)34-33-38(46)29-25-6-4-2/h33-34,38-42,46-48H,3-32,35-37H2,1-2H3/b34-33+/t38-,39+,40+,41+,42-/m0/s1
> <INCHI_KEY>
BRCLTFHLFNRCEI-OQSPPGPKSA-N
> <FORMULA>
C45H82O8
> <MOLECULAR_WEIGHT>
751.143
> <EXACT_MASS>
750.6009696
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
135
> <JCHEM_AVERAGE_POLARIZABILITY>
96.57626414878537
> <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 docosanoate
> <ALOGPS_LOGP>
8.74
> <JCHEM_LOGP>
12.001114787999999
> <ALOGPS_LOGS>
-6.85
> <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>
216.53980000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e-04 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 docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$