Mrv1652309192101032D
49 49 0 0 1 0 999 V2000
2.8859 -2.0248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1714 -3.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4569 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6865 -3.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -3.6748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -4.4998 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6954 -4.9847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4405 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 -5.7693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8694 -6.4368 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 -4.9847 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4241 -4.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5956 -3.9228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3802 -3.6678 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5517 -2.8609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9933 -4.2199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8218 -5.0269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4349 -5.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2633 -6.3859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -6.9379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 -2.0248 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3148 -1.1998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -0.7873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0293 -2.4373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7438 -1.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4582 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1727 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8872 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6016 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3161 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0306 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7451 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4595 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1740 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8885 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6029 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3174 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0319 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7464 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4608 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1753 -2.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8898 -2.4373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6042 -2.0248 0.0000 C 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 6 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
26 29 1 6 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
30 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
46 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0296088
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC\C=C/C[C@H]1C=CC(=O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C42H72O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-25-29-42(47)49-38(34-43)35-48-41(46)28-24-21-20-23-26-36-30-33-40(45)39(36)32-31-37(44)27-22-6-4-2/h20,23,30-33,36-39,43-44H,3-19,21-22,24-29,34-35H2,1-2H3/b23-20-,32-31+/t36-,37-,38-,39+/m0/s1
> <INCHI_KEY>
VKCYKXYBSALMQG-ACTFZBAQSA-N
> <FORMULA>
C42H72O7
> <MOLECULAR_WEIGHT>
689.031
> <EXACT_MASS>
688.527804658
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
121
> <JCHEM_AVERAGE_POLARIZABILITY>
86.2104187094795
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-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}propan-2-yl nonadecanoate
> <ALOGPS_LOGP>
8.70
> <JCHEM_LOGP>
11.456167962999999
> <ALOGPS_LOGS>
-7.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.999950628531664
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.576137970306391
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555717105954
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000002
> <JCHEM_REFRACTIVITY>
203.50819999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.66e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-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}propan-2-yl nonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$