Mrv1652309182121262D
47 47 0 0 1 0 999 V2000
7.8944 -18.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1799 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1799 -20.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4655 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7510 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0365 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3221 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6076 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8931 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1786 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4642 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0352 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3937 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8227 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5371 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6089 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3233 -18.7974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0378 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7523 -18.7974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4668 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4668 -20.0349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1812 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8957 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6102 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3246 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0391 -18.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7536 -19.2099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4681 -18.7974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5543 -17.9769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9412 -17.4249 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.3613 -17.8054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7738 -18.5198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.5942 -18.6061 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2217 -19.1329 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.3933 -19.9399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7802 -20.4919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9517 -21.2989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.3386 -21.8509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7363 -21.5538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9078 -22.3608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6925 -22.6158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8640 -23.4227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.6486 -23.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3233 -17.9724 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
1 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 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 1 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
31 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 6 0 0 0
40 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
20 47 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295585
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCC[C@@H]1[C@@H](\C=C\[C@@H](O)CCCCC)[C@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C39H70O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(44)46-30-33(41)31-47-39(45)26-22-18-17-20-24-34-35(37(43)29-36(34)42)28-27-32(40)23-19-6-4-2/h27-28,32-35,37,40-41,43H,3-26,29-31H2,1-2H3/b28-27+/t32-,33+,34+,35+,37+/m0/s1
> <INCHI_KEY>
FDSSTZVZHPSMAJ-KWONSCKJSA-N
> <FORMULA>
C39H70O8
> <MOLECULAR_WEIGHT>
666.981
> <EXACT_MASS>
666.507069214
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
117
> <JCHEM_AVERAGE_POLARIZABILITY>
83.88600784699176
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl hexadecanoate
> <ALOGPS_LOGP>
7.38
> <JCHEM_LOGP>
9.333702798000001
> <ALOGPS_LOGS>
-6.26
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.717543600790389
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.594082490943286
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263136977592167
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
188.93380000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.64e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-({7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoyl}oxy)propyl hexadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$