Mrv1652309182106422D
42 42 0 0 1 0 999 V2000
7.4492 -15.1882 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
6.7348 -16.4257 0.0000 O 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
8.1637 -15.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8782 -15.1882 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.5927 -15.6007 0.0000 C 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
8.8782 -14.3632 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
1 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 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
26 25 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 6 0 0 0
33 34 2 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
17 42 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294911
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)C\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C34H60O8/c1-3-5-7-8-9-10-11-12-13-15-20-33(39)41-25-28(36)26-42-34(40)21-17-16-19-29-30(32(38)24-31(29)37)23-22-27(35)18-14-6-4-2/h16-17,22-23,27-32,35-38H,3-15,18-21,24-26H2,1-2H3/b17-16-,23-22+/t27-,28-,29+,30-,31+,32-/m1/s1
> <INCHI_KEY>
TUBIEPHURZAZEU-CCABZPBASA-N
> <FORMULA>
C34H60O8
> <MOLECULAR_WEIGHT>
596.846
> <EXACT_MASS>
596.428818892
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
102
> <JCHEM_AVERAGE_POLARIZABILITY>
72.78560852634928
> <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 tridecanoate
> <ALOGPS_LOGP>
5.80
> <JCHEM_LOGP>
6.134722096666666
> <ALOGPS_LOGS>
-5.36
> <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>
168.08100000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.62e-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 tridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$