Mrv1652309192115372D
52 52 0 0 1 0 999 V2000
10.1581 -21.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4436 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4436 -22.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0147 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3002 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5857 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1568 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5590 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 -20.7678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8726 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5870 -21.5928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3015 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0160 -21.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7305 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7305 -22.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4449 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1594 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8739 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5883 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3028 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0173 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7318 -21.5928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8180 -20.7723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2049 -20.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6250 -20.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0375 -21.3153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8579 -21.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4854 -21.9284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6570 -22.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0439 -23.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2154 -24.0943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.6023 -24.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0000 -24.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1715 -25.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9562 -25.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1277 -26.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9123 -26.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5870 -20.7678 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 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
14 15 1 0 0 0 0
15 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
19 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
1 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 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 6 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 6 0 0 0
45 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
25 52 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0298088
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)CC
> <INCHI_IDENTIFIER>
InChI=1S/C44H82O8/c1-4-6-21-27-37(45)31-32-40-39(41(47)33-42(40)48)28-23-19-20-25-30-44(50)52-35-38(46)34-51-43(49)29-24-18-16-14-12-10-8-7-9-11-13-15-17-22-26-36(3)5-2/h31-32,36-42,45-48H,4-30,33-35H2,1-3H3/b32-31+/t36?,37-,38+,39+,40+,41-,42+/m0/s1
> <INCHI_KEY>
NVLVWVRRRQRATG-UYMFIVKTSA-N
> <FORMULA>
C44H82O8
> <MOLECULAR_WEIGHT>
739.132
> <EXACT_MASS>
738.6009696
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
134
> <JCHEM_AVERAGE_POLARIZABILITY>
94.54065128690556
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-2-hydroxypropyl 18-methylicosanoate
> <ALOGPS_LOGP>
8.15
> <JCHEM_LOGP>
10.78478083466667
> <ALOGPS_LOGS>
-6.48
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.561116025777348
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.578348703641513
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114720683878
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
212.92200000000003
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.43e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]heptanoyl}oxy)-2-hydroxypropyl 18-methylicosanoate
> <JCHEM_VEBER_RULE>
0
$$$$