Mrv1652309182103392D
42 42 0 0 1 0 999 V2000
5.9240 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1139 -10.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5738 -10.7802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8439 -9.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0337 -9.2211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7637 -8.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 -8.2857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -8.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 -9.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4135 -11.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -11.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1941 -11.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 -11.2480 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2743 -12.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0844 -12.1834 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6245 -11.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4346 -11.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3544 -10.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8945 -10.1566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7047 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2448 -9.6889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0549 -9.8448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3249 -10.6243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1351 -10.7802 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6752 -10.1566 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.4051 -9.3770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4853 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7553 -11.0921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5655 -11.2480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2152 -11.7157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4051 -11.5598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8650 -12.1834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0549 -12.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5148 -12.6512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7047 -12.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7848 -13.4307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2448 -14.0543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5148 -14.8339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9747 -15.4575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2448 -16.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5443 -10.6243 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
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
1 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
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
25 24 1 1 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
25 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 6 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
14 42 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0294483
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCC\C=C/C[C@H]1[C@@H](O)CC(O)O[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C33H58O9/c1-3-5-7-8-9-10-15-19-31(37)40-24-27(35)25-41-32(38)20-16-12-11-14-18-28-29(36)23-33(39)42-30(28)22-21-26(34)17-13-6-4-2/h11,14,21-22,26-30,33-36,39H,3-10,12-13,15-20,23-25H2,1-2H3/b14-11-,22-21+/t26-,27+,28-,29-,30+,33?/m0/s1
> <INCHI_KEY>
PARFEDOXMKOIGA-CVOZYXSZSA-N
> <FORMULA>
C33H58O9
> <MOLECULAR_WEIGHT>
598.818
> <EXACT_MASS>
598.408083448
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
70.44967638886736
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl decanoate
> <ALOGPS_LOGP>
5.12
> <JCHEM_LOGP>
6.0020837559999975
> <ALOGPS_LOGS>
-5.18
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.603893099186966
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348172390836556
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
164.19370000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.99e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-2-hydroxypropyl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$