Mrv1652309192123592D
45 45 0 0 1 0 999 V2000
8.5811 -16.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8666 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8666 -17.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1522 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4377 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1509 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1360 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -15.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2956 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0100 -16.5860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7245 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4390 -16.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1534 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1534 -17.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8679 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5824 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 -15.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0113 -15.3485 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.0976 -14.5280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4845 -13.9760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9045 -14.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3170 -15.0709 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.1375 -15.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7650 -15.6840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9365 -16.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3234 -17.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4950 -17.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8819 -18.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2796 -18.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4511 -18.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2357 -19.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4073 -19.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1919 -20.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0100 -15.7610 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
16 18 1 0 0 0 0
1 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 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
29 28 1 6 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 1 0 0 0
33 35 1 0 0 0 0
29 35 1 0 0 0 0
35 36 1 6 0 0 0
36 37 2 0 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 0 0 0 0
42 43 1 0 0 0 0
43 44 1 0 0 0 0
20 45 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0299230
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1C\C=C/CC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-4-5-14-20-30(38)24-25-33-32(34(40)26-35(33)41)21-17-18-23-37(43)45-28-31(39)27-44-36(42)22-16-13-11-9-7-6-8-10-12-15-19-29(2)3/h17-18,24-25,29-35,38-41H,4-16,19-23,26-28H2,1-3H3/b18-17-,25-24+/t30-,31-,32+,33-,34+,35-/m1/s1
> <INCHI_KEY>
BTQNXHHFVRXCED-ITSDZGDFSA-N
> <FORMULA>
C37H66O8
> <MOLECULAR_WEIGHT>
638.927
> <EXACT_MASS>
638.475769085
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
78.98189296143636
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-hydroxypropyl 14-methylpentadecanoate
> <ALOGPS_LOGP>
6.55
> <JCHEM_LOGP>
7.310878522999999
> <ALOGPS_LOGS>
-5.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.55646041483299
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577746238881982
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263116642838646
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
181.83160000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-2-hydroxypropyl 14-methylpentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$