Mrv1652309192108482D
37 37 0 0 1 0 999 V2000
2.5188 -2.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8044 -4.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3754 -1.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 -2.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 -1.7434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8072 -2.0790 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9787 -2.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 -1.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -0.7514 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2823 0.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1397 -0.9229 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5266 -0.3709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2580 -0.6259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8711 -0.0738 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6557 -0.3288 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 0.7332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 0.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2566 1.7951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0412 2.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 2.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2333 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 -2.9809 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6623 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3767 -2.9809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0912 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0912 -4.2184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8057 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5201 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2346 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9491 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6636 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3780 -3.3934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0925 -2.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9478 -2.1559 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 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 6 0 0 0
8 9 1 0 0 0 0
9 10 1 1 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
8 14 1 0 0 0 0
14 15 1 6 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 1 0 0 0
17 19 1 0 0 0 0
19 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
1 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 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 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
25 37 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0297154
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=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/C29H50O8/c1-3-5-7-8-10-15-28(34)36-20-23(31)21-37-29(35)16-12-11-14-24-25(27(33)19-26(24)32)18-17-22(30)13-9-6-4-2/h11-12,17-18,22-27,30-33H,3-10,13-16,19-21H2,1-2H3/b12-11-,18-17+/t22-,23+,24+,25-,26+,27-/m1/s1
> <INCHI_KEY>
RMLRKUFURFTZNE-GCSSZAABSA-N
> <FORMULA>
C29H50O8
> <MOLECULAR_WEIGHT>
526.711
> <EXACT_MASS>
526.35056857
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
62.217336811372014
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-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 octanoate
> <ALOGPS_LOGP>
4.14
> <JCHEM_LOGP>
3.9118787716666654
> <ALOGPS_LOGS>
-4.69
> <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>
145.07600000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.08e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-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 octanoate
> <JCHEM_VEBER_RULE>
0
$$$$