Mrv1652309192107022D
34 34 0 0 1 0 999 V2000
-0.0285 -9.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4575 -9.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7430 -10.2509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6859 -9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -9.0134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1149 -9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8294 -9.0134 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 -9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5438 -10.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2583 -9.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9728 -9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6872 -9.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4017 -9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1162 -9.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1162 -8.1884 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8306 -9.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5451 -9.0134 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6314 -8.1929 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.0183 -7.6408 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4383 -8.0213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8508 -8.7358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.6713 -8.8221 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2988 -9.3489 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9.4703 -10.1559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8572 -10.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0288 -11.5149 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4157 -12.0669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8134 -11.7698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9849 -12.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7695 -12.8317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9411 -13.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7257 -13.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -8.1884 0.0000 O 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
1 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 2 0 0 0 0
9 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 2 0 0 0 0
15 17 1 0 0 0 0
18 17 1 1 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 1 0 0 0
22 24 1 0 0 0 0
18 24 1 0 0 0 0
24 25 1 6 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 1 6 0 0 0
27 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
6 34 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0296913
> <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](O)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H42O9/c1-3-4-5-8-18(27)11-12-21-22(24(31)14-23(21)30)13-19(28)9-6-7-10-25(32)34-16-20(29)15-33-17(2)26/h11-12,18,20-24,27,29-31H,3-10,13-16H2,1-2H3/b12-11+/t18-,20+,21+,22+,23+,24-/m0/s1
> <INCHI_KEY>
YCTHSUUVXIZOJA-OWAHDRKASA-N
> <FORMULA>
C25H42O9
> <MOLECULAR_WEIGHT>
486.602
> <EXACT_MASS>
486.282882932
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
54.007678331402026
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(acetyloxy)-2-hydroxypropyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoate
> <ALOGPS_LOGP>
1.54
> <JCHEM_LOGP>
1.0603408609999994
> <ALOGPS_LOGS>
-3.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.551721613999273
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577163173294164
> <JCHEM_PKA_STRONGEST_BASIC>
-1.626310523522235
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
126.1709
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(acetyloxy)-2-hydroxypropyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoate
> <JCHEM_VEBER_RULE>
0
$$$$