Mrv1652309202104232D
51 51 0 0 1 0 999 V2000
4.7744 -1.6527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0599 -0.4152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3454 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6309 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2020 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -2.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2269 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9414 -1.6527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0277 -2.4731 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4146 -3.0252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8346 -2.6447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2471 -1.9302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0676 -1.8440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6951 -1.3171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8666 -0.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2535 0.0419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4250 0.8489 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2097 1.1038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8120 1.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9835 2.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3704 2.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 3.5669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 4.1189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4888 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2033 -1.6527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2033 -2.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9178 -2.8902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9178 -1.2402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6322 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6322 -2.4777 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3467 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0612 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7757 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4901 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2046 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9191 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6335 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3480 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0625 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7769 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4914 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2059 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9204 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6348 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3493 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0638 -1.6527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7782 -1.2402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0638 -2.4777 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 1 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
49 51 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0299820
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C42H76O9/c1-4-5-17-23-34(44)27-28-37-38(40(47)30-39(37)46)29-35(45)24-20-21-25-41(48)50-32-36(31-43)51-42(49)26-19-16-14-12-10-8-6-7-9-11-13-15-18-22-33(2)3/h27-28,33-34,36-40,43-44,46-47H,4-26,29-32H2,1-3H3/b28-27+/t34-,36-,37+,38+,39+,40-/m0/s1
> <INCHI_KEY>
LKRLXGNCAGEFJS-SFGZTICRSA-N
> <FORMULA>
C42H76O9
> <MOLECULAR_WEIGHT>
725.061
> <EXACT_MASS>
724.548934027
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
127
> <JCHEM_AVERAGE_POLARIZABILITY>
89.60562097410906
> <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 17-methyloctadecanoate
> <ALOGPS_LOGP>
6.74
> <JCHEM_LOGP>
8.716425779333335
> <ALOGPS_LOGS>
-6.11
> <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>
204.36139999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
35
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.58e-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 17-methyloctadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$