Mrv1652309192104042D
51 51 0 0 1 0 999 V2000
11.6795 -22.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.9651 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9651 -23.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.2506 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5361 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8217 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1072 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3927 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6782 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9638 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2493 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8204 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1059 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3914 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6770 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9625 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2480 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4665 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1809 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3243 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3940 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1085 -22.1768 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.8230 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5374 -22.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2519 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2519 -23.4143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9664 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6808 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3953 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1098 -22.5893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8243 -22.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8243 -21.3518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5387 -20.9393 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.6250 -20.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4319 -19.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8444 -20.6618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6649 -20.7480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.2924 -21.2749 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
20.4639 -22.0819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8508 -22.6339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0224 -23.4409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.4093 -23.9929 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8070 -23.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9785 -24.5028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7631 -24.7577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9347 -25.5647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.7193 -25.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1085 -21.3518 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
1 24 1 0 0 0 0
24 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 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
36 41 1 0 0 0 0
41 42 1 6 0 0 0
42 43 2 0 0 0 0
43 44 1 0 0 0 0
44 45 1 6 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
25 51 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0296505
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C44H76O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-30-43(48)50-36-40(46)37-51-44(49)31-27-23-22-25-28-38-32-35-42(47)41(38)34-33-39(45)29-24-6-4-2/h22,25,32-35,38-41,45-46H,3-21,23-24,26-31,36-37H2,1-2H3/b25-22-,34-33+/t38-,39-,40+,41+/m0/s1
> <INCHI_KEY>
NGJCFSRBMDRNMP-UFQMQDKOSA-N
> <FORMULA>
C44H76O7
> <MOLECULAR_WEIGHT>
717.085
> <EXACT_MASS>
716.559104787
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
91.4552545914622
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl henicosanoate
> <ALOGPS_LOGP>
9.16
> <JCHEM_LOGP>
12.345305293
> <ALOGPS_LOGS>
-7.20
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.998491057815826
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631034956642797
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555245557833
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001
> <JCHEM_REFRACTIVITY>
212.71020000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.52e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl henicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$