Mrv1652309192120402D
45 45 0 0 1 0 999 V2000
-5.2433 -5.6558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9578 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9578 -6.8933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6723 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3867 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1012 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8157 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5302 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2446 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9591 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6736 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3880 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1025 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8170 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5315 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.8170 -4.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 -5.6558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8144 -4.8308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0999 -4.4183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0999 -6.0683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3855 -4.8308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6710 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9565 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2420 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1869 -6.0683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -5.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -4.8308 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2339 -4.3459 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4493 -4.6008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4889 -3.5613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3139 -3.5613 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7988 -2.8938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5688 -4.3459 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3534 -4.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 -5.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3096 -5.6628 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4811 -6.4697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -5.1107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 -5.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3204 -4.8136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1050 -5.0686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7181 -4.5165 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
14 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
18 21 1 6 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
25 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 1 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 6 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>
HMDB0298785
> <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\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-4-5-14-20-30(39)24-25-33-32(34(40)26-35(33)41)21-16-12-13-18-23-37(43)45-31(27-38)28-44-36(42)22-17-11-9-7-6-8-10-15-19-29(2)3/h12,16,24-25,29-35,38-41H,4-11,13-15,17-23,26-28H2,1-3H3/b16-12+,25-24+/t30-,31-,32+,33+,34-,35+/m0/s1
> <INCHI_KEY>
OKJVGEITRHJCRV-HBJXPGMHSA-N
> <FORMULA>
C37H66O8
> <MOLECULAR_WEIGHT>
638.927
> <EXACT_MASS>
638.475769085
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
111
> <JCHEM_AVERAGE_POLARIZABILITY>
77.83802326466218
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropyl 12-methyltridecanoate
> <ALOGPS_LOGP>
6.41
> <JCHEM_LOGP>
7.310878522999999
> <ALOGPS_LOGS>
-5.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565621763862
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672939710535
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115438075015
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
181.8316
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.39e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropyl 12-methyltridecanoate
> <JCHEM_VEBER_RULE>
0
$$$$