Mrv1652309182117342D
45 45 0 0 1 0 999 V2000
-5.8879 -6.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -5.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3168 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0313 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7458 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4602 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1747 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8892 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6036 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3181 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0326 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7471 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4615 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1760 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.8905 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1734 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -6.5099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7445 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -6.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -5.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -5.2724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3039 -4.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5192 -5.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -4.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 -4.0029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8687 -3.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -4.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4234 -5.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -5.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 -6.1043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5510 -6.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 -5.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -5.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1750 -5.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7880 -4.9581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -7.3349 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
1 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
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 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 1 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 6 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
18 45 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0295091
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@@H](O)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/C37H66O8/c1-3-5-7-8-9-10-11-12-13-14-19-23-36(42)44-28-31(39)29-45-37(43)24-20-16-15-18-22-32-33(35(41)27-34(32)40)26-25-30(38)21-17-6-4-2/h15,18,25-26,30-35,38-41H,3-14,16-17,19-24,27-29H2,1-2H3/b18-15+,26-25+/t30-,31+,32+,33+,34-,35+/m0/s1
> <INCHI_KEY>
BWPWRAAYNQFIDC-QCMUTUJZSA-N
> <FORMULA>
C37H66O8
> <MOLECULAR_WEIGHT>
638.927
> <EXACT_MASS>
638.475769085
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
78.89202098280987
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl tetradecanoate
> <ALOGPS_LOGP>
6.67
> <JCHEM_LOGP>
7.468428091666665
> <ALOGPS_LOGS>
-5.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.556461983042261
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577760466400814
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114934032763
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
181.88400000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.16e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl tetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$