Mrv1652309192102292D
52 52 0 0 1 0 999 V2000
9.7407 -20.6076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0263 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0263 -19.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3118 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5973 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8828 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1684 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4539 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3105 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5960 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8815 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1671 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4526 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2619 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6908 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4053 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1198 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8342 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5487 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4552 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1697 -20.6076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1697 -21.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8841 -21.8451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8841 -20.1951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5986 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5986 -21.4326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3131 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0276 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7420 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4565 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1710 -20.1951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1710 -19.3701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8854 -20.6076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5999 -20.1951 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.6861 -19.3746 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0730 -18.8226 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.4931 -19.2031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9056 -19.9175 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
19.7261 -20.0038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3536 -20.5306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.5251 -21.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9120 -21.8896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0835 -22.6966 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4704 -23.2487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8682 -22.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0397 -23.7585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8243 -24.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9958 -24.8204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7805 -25.0754 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
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
1 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
24 27 1 1 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 1 0 0 0 0
34 35 2 0 0 0 0
34 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 1 1 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
M END
> <DATABASE_ID>
HMDB0296287
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=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/C43H78O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-42(49)51-34-37(33-44)52-43(50)28-24-23-26-36(46)31-39-38(40(47)32-41(39)48)30-29-35(45)25-21-6-4-2/h29-30,35,37-41,44-45,47-48H,3-28,31-34H2,1-2H3/b30-29+/t35-,37-,38+,39+,40+,41-/m0/s1
> <INCHI_KEY>
PEMBIVOZGHFGIH-FLQISTGBSA-N
> <FORMULA>
C43H78O9
> <MOLECULAR_WEIGHT>
739.088
> <EXACT_MASS>
738.564584092
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
92.47961379980076
> <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 icosanoate
> <ALOGPS_LOGP>
7.23
> <JCHEM_LOGP>
9.318544013000002
> <ALOGPS_LOGS>
-6.24
> <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>
209.01480000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.30e-04 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 icosanoate
> <JCHEM_VEBER_RULE>
0
$$$$