Mrv1652309182119012D
47 47 0 0 1 0 999 V2000
6.7626 -17.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 -18.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3336 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6191 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9047 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4757 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0468 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0966 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5256 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2400 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9545 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4770 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -17.3997 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.9060 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6204 -17.3997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3349 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3349 -18.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0494 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7639 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4783 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1928 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9073 -17.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9073 -16.5747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.6217 -17.8122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3362 -17.3997 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4224 -16.5792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8094 -16.0271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2294 -16.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6419 -17.1221 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.4624 -17.2084 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0899 -17.7352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.2614 -18.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6483 -19.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8198 -19.9012 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2068 -20.4532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6045 -20.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7760 -20.9631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5606 -21.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7321 -22.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5168 -22.2799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1915 -16.5747 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
1 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
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 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
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 1 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
19 47 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295249
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCC(=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/C38H68O9/c1-3-5-7-8-9-10-11-12-13-14-15-17-22-37(44)46-28-32(41)29-47-38(45)23-19-18-21-31(40)26-34-33(35(42)27-36(34)43)25-24-30(39)20-16-6-4-2/h24-25,30,32-36,39,41-43H,3-23,26-29H2,1-2H3/b25-24+/t30-,32+,33+,34+,35+,36-/m0/s1
> <INCHI_KEY>
JCMONEPJMQTFJE-RUMANZIPSA-N
> <FORMULA>
C38H68O9
> <MOLECULAR_WEIGHT>
668.953
> <EXACT_MASS>
668.48633377
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
115
> <JCHEM_AVERAGE_POLARIZABILITY>
81.8208962928997
> <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]-6-oxoheptanoyl}oxy)-2-hydroxypropyl pentadecanoate
> <ALOGPS_LOGP>
6.11
> <JCHEM_LOGP>
7.095700687999998
> <ALOGPS_LOGS>
-5.72
> <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>
186.0098
> <JCHEM_ROTATABLE_BOND_COUNT>
32
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.27e-03 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]-6-oxoheptanoyl}oxy)-2-hydroxypropyl pentadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$