Mrv1652309192110172D
42 42 0 0 1 0 999 V2000
7.0319 -14.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3174 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3174 -12.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6029 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -15.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7463 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4608 -14.2030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4608 -15.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1753 -15.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1753 -13.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8898 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8898 -15.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6042 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3187 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -12.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7476 -12.5530 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.8339 -11.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2208 -11.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6408 -11.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0533 -12.2755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8738 -12.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5013 -12.8886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6728 -13.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0597 -14.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2313 -15.0546 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6182 -15.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0159 -15.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1874 -16.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9720 -16.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1436 -17.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9282 -17.4333 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
12 14 1 0 0 0 0
14 15 1 0 0 0 0
1 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
17 20 1 1 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
27 26 1 6 0 0 0
27 28 1 0 0 0 0
28 29 1 1 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
27 33 1 0 0 0 0
33 34 1 6 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 1 0 0 0
36 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
M END
> <DATABASE_ID>
HMDB0297359
> <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/CC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C34H60O8/c1-4-6-11-17-27(36)21-22-30-29(31(37)23-32(30)38)18-14-15-20-34(40)42-28(24-35)25-41-33(39)19-13-10-8-7-9-12-16-26(3)5-2/h14-15,21-22,26-32,35-38H,4-13,16-20,23-25H2,1-3H3/b15-14-,22-21+/t26?,27-,28+,29+,30-,31+,32-/m1/s1
> <INCHI_KEY>
FPSHRCRARHLJSN-BLOCAICESA-N
> <FORMULA>
C34H60O8
> <MOLECULAR_WEIGHT>
596.846
> <EXACT_MASS>
596.428818892
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
102
> <JCHEM_AVERAGE_POLARIZABILITY>
72.05938245639858
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 10-methyldodecanoate
> <ALOGPS_LOGP>
5.71
> <JCHEM_LOGP>
5.977172528000001
> <ALOGPS_LOGS>
-5.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759559932452326
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243665496537407
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263117096474606
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
168.02859999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 10-methyldodecanoate
> <JCHEM_VEBER_RULE>
0
$$$$