Mrv1652309182123262D
49 49 0 0 1 0 999 V2000
4.4073 -2.6088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6929 -1.3713 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2639 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5494 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8350 -3.8463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1205 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 -3.8463 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6802 -4.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0671 -5.2188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4872 -4.8383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 -4.1238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7202 -4.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3476 -3.5107 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5192 -2.7038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9061 -2.1517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0776 -1.3448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8622 -1.0898 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -0.7927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6360 0.0142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0229 0.5663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1945 1.3732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4186 1.9253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -2.6088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8363 -3.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5507 -3.8463 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5507 -2.1963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2652 -3.4338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9797 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6941 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4086 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1231 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8376 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5520 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2665 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9810 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6954 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4099 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1244 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8389 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5533 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2678 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9823 -2.1963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6967 -2.6088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.4112 -2.1963 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 2 0 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 1 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
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
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0295864
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C41H72O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-28-41(47)49-35(32-42)33-48-40(46)27-23-20-19-22-26-36-37(39(45)31-38(36)44)30-29-34(43)25-21-6-4-2/h19,22,29-30,34-37,39,42-43,45H,3-18,20-21,23-28,31-33H2,1-2H3/b22-19-,30-29+/t34-,35-,36+,37+,39+/m0/s1
> <INCHI_KEY>
MAAMCHKNBPUSJD-CVBWKBGPSA-N
> <FORMULA>
C41H72O8
> <MOLECULAR_WEIGHT>
693.019
> <EXACT_MASS>
692.522719278
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
85.83833295686355
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl octadecanoate
> <ALOGPS_LOGP>
7.90
> <JCHEM_LOGP>
9.860918471333335
> <ALOGPS_LOGS>
-6.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.931625257743473
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.324379397541577
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263137772602732
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
199.25239999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.48e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-{[(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoyl]oxy}propan-2-yl octadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$