Mrv1652309192101002D
51 51 0 0 1 0 999 V2000
4.0047 0.4090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 0.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2064 -0.7762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 0.5077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 0.1456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1536 0.6065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 0.2444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3860 -0.9408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0396 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9825 -1.8626 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6149 -2.3925 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4152 -2.1924 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3063 -3.1576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4833 -3.1006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0466 -3.7329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2832 -2.3002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4819 -1.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1317 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 -2.1914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5466 -2.6998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 -1.3745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7773 -1.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8927 -0.2491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6578 0.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 0.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 -0.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4302 0.3102 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4872 1.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2285 1.4954 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -0.1507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8557 0.2114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9127 1.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5400 -0.2495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2812 0.1127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9655 -0.3482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7068 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3910 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1323 -0.0848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8165 -0.5457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5578 -0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2421 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9833 -0.2824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6676 -0.7433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4089 -0.3811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0931 -0.8420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8344 -0.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5186 -0.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2599 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9442 -1.0396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8871 -1.8626 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 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
11 10 1 1 0 0 0
11 12 1 0 0 0 0
12 13 1 1 0 0 0
12 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 1 0 0 0
15 17 1 0 0 0 0
11 17 1 0 0 0 0
17 18 1 6 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 1 0 0 0
20 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
25 26 1 0 0 0 0
1 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
28 31 1 6 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 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
50 51 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0296080
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)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/C42H76O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-42(49)51-36(32-43)33-50-41(48)26-23-22-25-35(45)30-38-37(39(46)31-40(38)47)29-28-34(44)24-20-6-4-2/h28-29,34,36-40,43-44,46-47H,3-27,30-33H2,1-2H3/b29-28+/t34-,36-,37+,38+,39+,40-/m0/s1
> <INCHI_KEY>
ITWHHKGUOIDDSK-CELYQCHVSA-N
> <FORMULA>
C42H76O9
> <MOLECULAR_WEIGHT>
725.061
> <EXACT_MASS>
724.548934027
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
89.86171278742997
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropan-2-yl nonadecanoate
> <ALOGPS_LOGP>
7.02
> <JCHEM_LOGP>
8.873975348
> <ALOGPS_LOGS>
-6.13
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.756330443947338
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.240851878976375
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263107315335632
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
204.41379999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
36
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.40e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-3-hydroxypropan-2-yl nonadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$