Mrv1652309182103312D
41 41 0 0 1 0 999 V2000
-5.3133 -5.2143 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0277 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0277 -6.4518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7422 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4567 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1712 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8856 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6001 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3146 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0290 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7435 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4580 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5988 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8843 -5.2143 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8843 -4.3893 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 -3.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 -5.6268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4554 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4554 -4.3893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7409 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0264 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1170 -5.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 -5.2143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8314 -4.3893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1640 -3.9043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3794 -4.1593 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4189 -3.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2439 -3.1197 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7289 -2.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4989 -3.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2835 -4.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 -4.9662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2396 -5.2212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4112 -6.0282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 -4.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6374 -4.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2505 -4.3721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0351 -4.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6482 -4.0750 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
1 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
14 17 1 6 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 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 1 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 6 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
M END
> <DATABASE_ID>
HMDB0294465
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](CO)OC(=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/C33H58O8/c1-3-5-7-8-9-10-15-19-32(38)40-25-27(24-34)41-33(39)20-16-12-11-14-18-28-29(31(37)23-30(28)36)22-21-26(35)17-13-6-4-2/h11,14,21-22,26-31,34-37H,3-10,12-13,15-20,23-25H2,1-2H3/b14-11+,22-21+/t26-,27-,28+,29+,30-,31+/m0/s1
> <INCHI_KEY>
QLEWOWIZJILRIY-YOSQQCAHSA-N
> <FORMULA>
C33H58O8
> <MOLECULAR_WEIGHT>
582.819
> <EXACT_MASS>
582.413168828
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
69.54303615130867
> <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 decanoate
> <ALOGPS_LOGP>
5.25
> <JCHEM_LOGP>
5.6901534316666655
> <ALOGPS_LOGS>
-5.15
> <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>
163.48
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.11e-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 decanoate
> <JCHEM_VEBER_RULE>
0
$$$$