Mrv1652309192119082D
45 45 0 0 1 0 999 V2000
5.2133 -15.0167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -13.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7844 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0699 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3554 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6410 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9265 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2169 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9314 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6458 -13.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6423 -15.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6423 -15.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3567 -16.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3567 -14.6042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0712 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0712 -15.8417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7857 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5002 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2146 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9291 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6436 -14.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6436 -13.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3580 -15.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0725 -14.6042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.1587 -13.7837 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5457 -13.2317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.9657 -13.6122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3782 -14.3267 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.1987 -14.4129 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8262 -14.9398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.9977 -15.7468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3846 -16.2988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5561 -17.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.9431 -17.6578 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3408 -17.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5123 -18.1677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2969 -18.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4684 -19.2296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2531 -19.4845 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
13 14 1 0 0 0 0
13 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 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
30 29 1 1 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 1 0 0 0
34 36 1 0 0 0 0
30 36 1 0 0 0 0
36 37 1 6 0 0 0
37 38 2 0 0 0 0
38 39 1 0 0 0 0
39 40 1 6 0 0 0
39 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
M END
> <DATABASE_ID>
HMDB0298573
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C36H64O9/c1-4-5-11-17-28(38)21-22-31-32(34(41)24-33(31)40)23-29(39)18-14-15-20-36(43)45-30(25-37)26-44-35(42)19-13-10-8-6-7-9-12-16-27(2)3/h21-22,27-28,30-34,37-38,40-41H,4-20,23-26H2,1-3H3/b22-21+/t28-,30-,31+,32+,33+,34-/m0/s1
> <INCHI_KEY>
NKSAMQHFHOQKKG-MHODNDNJSA-N
> <FORMULA>
C36H64O9
> <MOLECULAR_WEIGHT>
640.899
> <EXACT_MASS>
640.455033641
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
109
> <JCHEM_AVERAGE_POLARIZABILITY>
77.18404311444121
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropyl 11-methyldodecanoate
> <ALOGPS_LOGP>
5.03
> <JCHEM_LOGP>
6.049013789333332
> <ALOGPS_LOGS>
-5.46
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.756330443945384
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.240851878973878
> <JCHEM_PKA_STRONGEST_BASIC>
-1.626310731533331
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
176.7554
> <JCHEM_ROTATABLE_BOND_COUNT>
29
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.21e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropyl 11-methyldodecanoate
> <JCHEM_VEBER_RULE>
0
$$$$