Mrv1652309182103312D
41 41 0 0 1 0 999 V2000
5.1797 -3.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4226 -2.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3280 -2.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7601 -3.3146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -2.9868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 -1.0199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2997 -0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2050 0.1275 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4864 0.5327 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2638 0.1894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 1.3414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4692 1.4360 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8743 2.1547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8124 0.6858 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6211 0.5225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8841 -0.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6928 -0.4227 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9557 -1.2046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5213 1.5967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2583 2.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4496 2.5419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8421 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5992 -2.9868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6938 -3.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4509 -4.1342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2616 -2.4951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0187 -2.8229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1133 -3.6424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6811 -2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4382 -2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1006 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8577 -2.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5201 -2.0033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2772 -2.3311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9396 -1.8394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6967 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3592 -1.6755 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 6 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
39 40 1 0 0 0 0
40 41 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0294466
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=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/C33H58O8/c1-3-5-7-8-9-10-16-20-33(39)41-27(24-34)25-40-32(38)19-15-12-11-14-18-28-29(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>
PKONSIVEWVNZSE-YOSQQCAHSA-N
> <FORMULA>
C33H58O8
> <MOLECULAR_WEIGHT>
582.819
> <EXACT_MASS>
582.413168828
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
70.1993742467532
> <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 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>
14.759565622305352
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672940422684
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115438208553
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
163.47999999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.10e-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 decanoate
> <JCHEM_VEBER_RULE>
0
$$$$