Mrv1652309192123582D
45 45 0 0 1 0 999 V2000
8.1637 -15.6007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4492 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4492 -14.3632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7348 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0203 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5914 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8769 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1624 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7335 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0190 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4099 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8389 -16.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8782 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5927 -15.6007 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5927 -16.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3071 -16.8382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3071 -15.1882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0216 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0216 -16.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7361 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4505 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1650 -15.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1650 -14.3632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8795 -13.9507 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9657 -13.1303 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.3526 -12.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7727 -12.9587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1852 -13.6732 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.0057 -13.7594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6332 -14.2863 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
14.8047 -15.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1916 -15.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3631 -16.4523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.7500 -17.0043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.1477 -16.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3193 -17.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1039 -17.7691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2754 -18.5761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0600 -18.8310 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
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
20 23 1 1 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
30 29 1 6 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
30 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 1 0 0 0
39 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
44 45 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0299228
> <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)O[C@@H](CO)COC(=O)CCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-4-5-14-20-30(39)24-25-33-32(34(40)26-35(33)41)21-17-18-23-37(43)45-31(27-38)28-44-36(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>
UEOCQVMOZOUJDQ-RKJZBIDRSA-N
> <FORMULA>
C37H66O8
> <MOLECULAR_WEIGHT>
638.927
> <EXACT_MASS>
638.475769085
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
78.67985440023556
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 14-methylpentadecanoate
> <ALOGPS_LOGP>
6.52
> <JCHEM_LOGP>
7.310878522999999
> <ALOGPS_LOGS>
-5.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759559932452326
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243665496537407
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263117096474606
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
181.8316
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.25e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 14-methylpentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$