Mrv1652309192102322D
51 51 0 0 1 0 999 V2000
5.3068 -2.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -3.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1634 -3.7769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -4.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8779 -5.0144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -5.4269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5923 -6.2519 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2598 -6.7368 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0444 -6.4818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -7.5214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -7.5214 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6949 -8.1888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9249 -6.7368 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1403 -6.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -5.6749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1841 -5.4199 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5710 -5.9720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0126 -4.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2280 -4.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0564 -3.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2718 -3.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 -2.4891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0213 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -2.5394 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4502 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1647 -2.5394 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8791 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8791 -3.7769 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5936 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3081 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0226 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7370 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4515 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1660 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8804 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5949 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3094 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0239 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7383 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4528 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1673 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8817 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5962 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3107 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0252 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.7396 -2.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4541 -2.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7357 -1.7144 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 1 1 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 1 0 0 0
14 16 1 0 0 0 0
10 16 1 0 0 0 0
16 17 1 6 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 20 1 1 0 0 0
19 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
24 25 1 0 0 0 0
1 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 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
49 50 1 0 0 0 0
27 51 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0296294
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H78O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-42(48)50-34-37(45)35-51-43(49)30-26-22-21-24-28-38-39(41(47)33-40(38)46)32-31-36(44)27-23-6-4-2/h21,24,31-32,36-41,44-47H,3-20,22-23,25-30,33-35H2,1-2H3/b24-21+,32-31+/t36-,37-,38+,39+,40-,41+/m0/s1
> <INCHI_KEY>
RWNKGLJDXQYRLZ-FONUXHDMSA-N
> <FORMULA>
C43H78O8
> <MOLECULAR_WEIGHT>
723.089
> <EXACT_MASS>
722.569669472
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
129
> <JCHEM_AVERAGE_POLARIZABILITY>
91.71800641345256
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl icosanoate
> <ALOGPS_LOGP>
8.18
> <JCHEM_LOGP>
10.135840081666666
> <ALOGPS_LOGS>
-6.41
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.556461983042261
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577760466400814
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263114934032763
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
209.48999999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.78e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-2-hydroxypropyl icosanoate
> <JCHEM_VEBER_RULE>
0
$$$$