Mrv1652309192105322D
54 54 0 0 1 0 999 V2000
3.9907 0.4371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2529 0.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2038 -0.7556 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 0.5223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 0.1531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1379 0.6075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4001 0.2383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3510 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3868 -0.9544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9904 -1.8631 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6277 -2.3869 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4261 -2.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 -3.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5029 -3.1058 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0209 -3.7431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2952 -2.3074 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4728 -2.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1177 -2.5206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8858 -2.2193 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5307 -2.7338 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0089 -1.4036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7769 -1.1023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9000 -0.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6680 0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 0.8305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 -0.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 0.3519 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1057 -0.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8435 0.2667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5321 -0.1876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4830 -1.0112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2699 0.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9585 -0.2728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6963 0.0963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3849 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1227 0.0112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8113 -0.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5491 -0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2377 -0.5284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9755 -0.1592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6641 -0.6136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4019 -0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0905 -0.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8283 -0.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5169 -0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2547 -0.4148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9433 -0.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6811 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3697 -0.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1075 -0.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7961 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7470 -1.8631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4663 1.1755 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 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
11 17 1 0 0 0 0
17 18 1 6 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 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
25 26 1 0 0 0 0
1 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 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
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 0 0 0 0
52 53 1 0 0 0 0
28 54 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0296706
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C45H82O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-29-44(51)53-35-39(48)36-54-45(52)30-26-25-28-38(47)33-41-40(42(49)34-43(41)50)32-31-37(46)27-23-6-4-2/h31-32,37,39-43,46,48-50H,3-30,33-36H2,1-2H3/b32-31+/t37-,39-,40+,41+,42+,43-/m0/s1
> <INCHI_KEY>
YDSMYFZVXBUBMC-KPUDHRSFSA-N
> <FORMULA>
C45H82O9
> <MOLECULAR_WEIGHT>
767.142
> <EXACT_MASS>
766.59588422
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
136
> <JCHEM_AVERAGE_POLARIZABILITY>
96.74387815912678
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl docosanoate
> <ALOGPS_LOGP>
7.72
> <JCHEM_LOGP>
10.207681343
> <ALOGPS_LOGS>
-6.39
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.551720251269249
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577150079549806
> <JCHEM_PKA_STRONGEST_BASIC>
-1.626310681116017
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
218.21679999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
39
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.11e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl docosanoate
> <JCHEM_VEBER_RULE>
0
$$$$