Mrv1652309182122042D
47 47 0 0 1 0 999 V2000
2.2835 -0.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 0.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5744 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -1.5215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -1.9340 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5352 -1.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0169 -2.2115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3956 -2.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0601 -3.6797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 -2.7545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8157 -3.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 -3.0516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 -3.6036 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0419 -4.4106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9981 -3.3487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6111 -3.9007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 -3.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 -4.1978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7935 -3.9429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7124 -0.6965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4269 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 -0.6965 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 0.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5703 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2848 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7137 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4282 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5716 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2861 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0006 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7150 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4295 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1440 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8584 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5729 -0.6965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2874 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7124 -1.5215 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 2 0 0 0 0
8 9 1 0 0 0 0
10 9 1 1 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
10 15 1 0 0 0 0
15 16 1 6 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 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 1 0 0 0 0
1 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 2 0 0 0 0
29 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
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 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
43 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
26 47 1 6 0 0 0
M END
> <DATABASE_ID>
HMDB0295674
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCC(=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/C40H68O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-22-26-39(44)46-32-36(42)33-47-40(45)27-23-19-18-21-24-34-28-31-38(43)37(34)30-29-35(41)25-20-6-4-2/h18,21,28-31,34-37,41-42H,3-17,19-20,22-27,32-33H2,1-2H3/b21-18-,30-29+/t34-,35-,36-,37+/m0/s1
> <INCHI_KEY>
XZMOZNAAXNIRMW-SWENOBLOSA-N
> <FORMULA>
C40H68O7
> <MOLECULAR_WEIGHT>
660.977
> <EXACT_MASS>
660.49650453
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
115
> <JCHEM_AVERAGE_POLARIZABILITY>
82.9582023041644
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-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 heptadecanoate
> <ALOGPS_LOGP>
8.32
> <JCHEM_LOGP>
10.567030633000002
> <ALOGPS_LOGS>
-6.87
> <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>
194.3062
> <JCHEM_ROTATABLE_BOND_COUNT>
33
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.92e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-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 heptadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$