Mrv1652309192117522D
41 41 0 0 1 0 999 V2000
5.9000 -12.8053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1856 -11.5678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4711 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7566 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3277 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6132 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5302 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9592 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2447 -13.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6145 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3290 -12.8053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3290 -13.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 -14.0428 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0434 -12.3928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7579 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7579 -13.6303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4724 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1868 -12.8053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9013 -12.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9013 -11.5678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6158 -11.1553 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7020 -10.3348 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.0889 -9.7828 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5090 -10.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9215 -10.8778 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.7420 -10.9640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3695 -11.4909 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.5410 -12.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9279 -12.8499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0994 -13.6569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4863 -14.2089 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8840 -13.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0556 -14.7188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8402 -14.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0117 -15.7807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7963 -16.0356 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
12 14 1 0 0 0 0
1 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
16 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
26 25 1 6 0 0 0
26 27 1 0 0 0 0
27 28 1 1 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 1 0 0 0
30 32 1 0 0 0 0
26 32 1 0 0 0 0
32 33 1 6 0 0 0
33 34 2 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
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
M END
> <DATABASE_ID>
HMDB0298398
> <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/CC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C33H58O8/c1-4-5-10-16-26(35)20-21-29-28(30(36)22-31(29)37)17-13-14-19-33(39)41-27(23-34)24-40-32(38)18-12-9-7-6-8-11-15-25(2)3/h13-14,20-21,25-31,34-37H,4-12,15-19,22-24H2,1-3H3/b14-13-,21-20+/t26-,27+,28+,29-,30+,31-/m1/s1
> <INCHI_KEY>
NMEZQKRFUZSXLS-QHBLPWAYSA-N
> <FORMULA>
C33H58O8
> <MOLECULAR_WEIGHT>
582.819
> <EXACT_MASS>
582.413168828
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
99
> <JCHEM_AVERAGE_POLARIZABILITY>
70.09301525553856
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 10-methylundecanoate
> <ALOGPS_LOGP>
5.24
> <JCHEM_LOGP>
5.532603863
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.759559932452326
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.243665496537407
> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263117096474606
> <JCHEM_POLAR_SURFACE_AREA>
133.52
> <JCHEM_REFRACTIVITY>
163.42759999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
25
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.03e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(3Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxyoct-1-en-1-yl]cyclopentyl]pent-3-enoyl]oxy}-3-hydroxypropyl 10-methylundecanoate
> <JCHEM_VEBER_RULE>
0
$$$$