Mrv1652309192122132D
46 46 0 0 1 0 999 V2000
-5.1734 -6.0974 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8879 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8879 -7.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6023 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3168 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0313 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7458 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4602 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1747 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8892 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6036 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.3181 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.0326 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7471 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4615 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1760 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.4615 -7.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 -6.0974 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7445 -5.2724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -4.8599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -6.5099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 -5.2724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6010 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8866 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2568 -6.5099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -6.0974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9713 -5.2724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3039 -4.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5192 -5.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5588 -4.0029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3838 -4.0029 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8687 -3.3354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6387 -4.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4234 -5.0424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5949 -5.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3795 -6.1043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5510 -6.9113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 -5.5523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7772 -5.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3903 -5.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1750 -5.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7880 -4.9581 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
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
1 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 6 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
31 30 1 1 0 0 0
31 32 1 0 0 0 0
32 33 1 1 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 1 0 0 0
35 37 1 0 0 0 0
31 37 1 0 0 0 0
37 38 1 6 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 1 6 0 0 0
40 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
M END
> <DATABASE_ID>
HMDB0298993
> <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)O[C@@H](CO)COC(=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)22-17-13-14-19-24-38(44)46-32(28-39)29-45-37(43)23-18-12-10-8-6-7-9-11-16-20-30(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>
DUWYCRTWGVOEPN-CHDVLYBXSA-N
> <FORMULA>
C38H68O8
> <MOLECULAR_WEIGHT>
652.954
> <EXACT_MASS>
652.49141915
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
114
> <JCHEM_AVERAGE_POLARIZABILITY>
80.05861347590022
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropyl 13-methyltetradecanoate
> <ALOGPS_LOGP>
6.70
> <JCHEM_LOGP>
7.755447188
> <ALOGPS_LOGS>
-5.81
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759565621763862
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243672939710535
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263115438075015
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
186.4326
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.02e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5E)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoyl]oxy}-3-hydroxypropyl 13-methyltetradecanoate
> <JCHEM_VEBER_RULE>
0
$$$$