Mrv1652309182117322D
46 46 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
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
1 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
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
18 46 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295087
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCC(=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/C37H66O9/c1-3-5-7-8-9-10-11-12-13-14-16-21-36(43)45-27-31(40)28-46-37(44)22-18-17-20-30(39)25-33-32(34(41)26-35(33)42)24-23-29(38)19-15-6-4-2/h23-24,29,31-35,38,40-42H,3-22,25-28H2,1-2H3/b24-23+/t29-,31+,32+,33+,34+,35-/m0/s1
> <INCHI_KEY>
WGGFLRXUNUWAMK-RVPQMAKVSA-N
> <FORMULA>
C37H66O9
> <MOLECULAR_WEIGHT>
654.926
> <EXACT_MASS>
654.470683705
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
112
> <JCHEM_AVERAGE_POLARIZABILITY>
79.67529530304583
> <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 tetradecanoate
> <ALOGPS_LOGP>
5.79
> <JCHEM_LOGP>
6.651132022999999
> <ALOGPS_LOGS>
-5.61
> <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>
181.4088
> <JCHEM_ROTATABLE_BOND_COUNT>
31
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.62e-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 tetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$