Mrv1652309192108352D
39 39 0 0 1 0 999 V2000
1.9864 -2.0942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2719 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2719 -0.8567 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5575 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1570 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8715 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 -0.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3004 -0.4442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0149 -0.8567 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1011 -1.6772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4880 -2.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9081 -1.8487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3206 -1.1343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1411 -1.0480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7686 -0.5212 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9401 0.2858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3270 0.8378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4985 1.6448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2831 1.8998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8854 2.1968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0570 3.0038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4439 3.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6154 4.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0023 4.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4153 -2.0942 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4153 -2.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 -3.3317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1298 -1.6817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8443 -2.9192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5588 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2732 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7022 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4166 -1.6817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1311 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8456 -1.6817 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 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
1 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
27 30 1 1 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0297124
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\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/C31H54O8/c1-3-5-7-8-14-18-31(37)39-25(22-32)23-38-30(36)17-13-10-9-12-16-26-27(29(35)21-28(26)34)20-19-24(33)15-11-6-4-2/h9,12,19-20,24-29,32-35H,3-8,10-11,13-18,21-23H2,1-2H3/b12-9+,20-19+/t24-,25-,26+,27+,28-,29+/m0/s1
> <INCHI_KEY>
JNKNRCZCPBUEMI-RSSOPWOWSA-N
> <FORMULA>
C31H54O8
> <MOLECULAR_WEIGHT>
554.765
> <EXACT_MASS>
554.381868699
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
93
> <JCHEM_AVERAGE_POLARIZABILITY>
66.05588033920702
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropan-2-yl octanoate
> <ALOGPS_LOGP>
4.60
> <JCHEM_LOGP>
4.801016101666665
> <ALOGPS_LOGS>
-4.93
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565622305352
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672940422684
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115438208553
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
154.27799999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.57e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropan-2-yl octanoate
> <JCHEM_VEBER_RULE>
0
$$$$