Mrv1652309192122142D
46 46 0 0 1 0 999 V2000
5.7663 -2.1672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0519 -0.9297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6229 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9084 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -3.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1940 -4.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4795 -4.6422 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3933 -5.4627 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0064 -6.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 -5.6342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1738 -4.9198 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6467 -4.8335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7258 -4.3067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5543 -3.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1674 -2.9477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 -2.1407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2112 -1.8858 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6090 -1.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4374 -0.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0505 -0.2297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4921 1.1293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4808 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1953 -2.1672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1953 -2.9922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9097 -3.4047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9097 -1.7547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6242 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6242 -2.9922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3387 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0532 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7676 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4821 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1966 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9110 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6255 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3400 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0544 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7689 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4834 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1979 -2.1672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9123 -1.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1979 -2.9922 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 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 1 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
44 46 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0298994
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C\CCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C38H68O8/c1-4-5-15-21-31(40)25-26-34-33(35(41)27-36(34)42)22-17-13-14-18-23-37(43)45-29-32(28-39)46-38(44)24-19-12-10-8-6-7-9-11-16-20-30(2)3/h13,17,25-26,30-36,39-42H,4-12,14-16,18-24,27-29H2,1-3H3/b17-13+,26-25+/t31-,32-,33+,34+,35-,36+/m0/s1
> <INCHI_KEY>
QXQKZZQNEIEBAJ-CHDVLYBXSA-N
> <FORMULA>
C38H68O8
> <MOLECULAR_WEIGHT>
652.954
> <EXACT_MASS>
652.49141915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
80.49988656800784
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-1-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropan-2-yl 13-methyltetradecanoate
> <ALOGPS_LOGP>
6.70
> <JCHEM_LOGP>
7.755447188
> <ALOGPS_LOGS>
-5.80
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565622305352
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672940422684
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115438208553
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
186.43259999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.03e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropan-2-yl 13-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$