Mrv1652309182117362D
44 44 0 0 1 0 999 V2000
7.1522 -16.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4377 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4377 -17.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0087 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2943 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5798 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1509 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7219 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0074 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7070 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1360 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8666 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5811 -16.5860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2956 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0100 -16.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7245 -17.8235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4390 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1534 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8679 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5824 -16.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 -16.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2969 -15.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0113 -15.3485 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0976 -14.5280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9045 -14.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3170 -15.0709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1375 -15.1572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7650 -15.6840 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9365 -16.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3234 -17.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4950 -17.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.8819 -18.4020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2796 -18.1049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4511 -18.9119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2357 -19.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4073 -19.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1919 -20.2288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5811 -15.7610 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 2 0 0 0 0
27 28 1 0 0 0 0
29 28 1 1 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
29 34 1 0 0 0 0
34 35 1 6 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
37 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
18 44 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0295095
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C37H62O7/c1-3-5-7-8-9-10-11-12-13-14-19-23-36(41)43-29-33(39)30-44-37(42)24-20-16-15-18-21-31-25-28-35(40)34(31)27-26-32(38)22-17-6-4-2/h15,18,25-28,31-34,38-39H,3-14,16-17,19-24,29-30H2,1-2H3/b18-15-,27-26+/t31-,32-,33+,34+/m0/s1
> <INCHI_KEY>
IYANSVAMDZFYSB-OSOYZYSISA-N
> <FORMULA>
C37H62O7
> <MOLECULAR_WEIGHT>
618.896
> <EXACT_MASS>
618.449554336
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
106
> <JCHEM_AVERAGE_POLARIZABILITY>
76.45200998851415
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl tetradecanoate
> <ALOGPS_LOGP>
7.56
> <JCHEM_LOGP>
9.233324638
> <ALOGPS_LOGS>
-6.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.998491057815826
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631034956642797
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555245557833
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001
> <JCHEM_REFRACTIVITY>
180.50320000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.96e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-hydroxy-3-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl tetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$