Mrv1652309202103512D
49 49 0 0 1 0 999 V2000
5.3732 -1.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 -2.0272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7459 -2.8502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9476 -1.6651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 -2.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5221 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8379 -2.2247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0966 -1.8626 0.0000 C 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
0.2983 -0.6774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4304 -1.0643 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5457 -1.8812 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0235 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 0.2505 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0482 0.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 0.1351 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7290 0.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5294 0.5281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1029 1.1212 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8760 1.9144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9032 0.9211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4767 1.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 1.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 1.9072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6509 1.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1144 -1.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7987 -1.4675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7417 -0.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4259 -0.1836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5400 -1.8297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2242 -1.3688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1672 -0.5457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9655 -1.7309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6497 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3910 -1.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0753 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8165 -1.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5008 -1.0725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2421 -1.4346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9263 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6676 -1.3359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3518 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0931 -1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7774 -0.7762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5186 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2029 -0.6774 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
19.6284 -0.5787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0012 -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 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
27 30 1 6 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 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
47 49 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0299748
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C41H76O8/c1-4-5-18-24-34(43)28-29-37-36(38(44)30-39(37)45)25-20-16-17-21-26-40(46)48-32-35(31-42)49-41(47)27-22-15-13-11-9-7-6-8-10-12-14-19-23-33(2)3/h28-29,33-39,42-45H,4-27,30-32H2,1-3H3/b29-28+/t34-,35-,36+,37+,38-,39+/m0/s1
> <INCHI_KEY>
QKIWYFSLSAXMRQ-YZURKOAMSA-N
> <FORMULA>
C41H76O8
> <MOLECULAR_WEIGHT>
697.051
> <EXACT_MASS>
696.554019407
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
125
> <JCHEM_AVERAGE_POLARIZABILITY>
87.71103069309692
> <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]heptanoyl}oxy)-3-hydroxypropan-2-yl 16-methylheptadecanoate
> <ALOGPS_LOGP>
7.26
> <JCHEM_LOGP>
9.451074839666667
> <ALOGPS_LOGS>
-6.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.762953484615075
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.24640528427011
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115224860272
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
199.11899999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
34
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.66e-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]heptanoyl}oxy)-3-hydroxypropan-2-yl 16-methylheptadecanoate
> <JCHEM_VEBER_RULE>
0
$$$$