Mrv1652309192115362D
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
-3.1198 -21.4326 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
16.8854 -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
20 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
25 28 1 1 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 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>
HMDB0298086
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C44H82O8/c1-4-6-21-27-37(46)31-32-40-39(41(47)33-42(40)48)28-23-19-20-25-30-44(50)52-38(34-45)35-51-43(49)29-24-18-16-14-12-10-8-7-9-11-13-15-17-22-26-36(3)5-2/h31-32,36-42,45-48H,4-30,33-35H2,1-3H3/b32-31+/t36?,37-,38-,39+,40+,41-,42+/m0/s1
> <INCHI_KEY>
SEGXCTQXNRXYIE-YKQWROKPSA-N
> <FORMULA>
C44H82O8
> <MOLECULAR_WEIGHT>
739.132
> <EXACT_MASS>
738.6009696
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
94.08876881761933
> <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]heptanoyl}oxy)-3-hydroxypropyl 18-methylicosanoate
> <ALOGPS_LOGP>
8.11
> <JCHEM_LOGP>
10.78478083466667
> <ALOGPS_LOGS>
-6.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.762953484615075
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24640528427011
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115224860272
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
212.922
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.50e-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]heptanoyl}oxy)-3-hydroxypropyl 18-methylicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$