Mrv1652309182103372D
42 42 0 0 1 0 999 V2000
6.1941 -11.0921 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4641 -9.6889 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
4.8439 -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
7.0042 -11.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2743 -12.0275 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7342 -12.6512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0042 -13.4307 0.0000 O 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
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
14 17 1 1 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 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 1 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 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
26 33 1 0 0 0 0
33 34 1 6 0 0 0
34 35 2 0 0 0 0
35 36 1 0 0 0 0
36 37 1 6 0 0 0
36 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
M END
> <DATABASE_ID>
HMDB0294481
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCC(=O)OC[C@H](CO)OC(=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)40-25-27(24-34)41-32(38)20-16-12-11-14-18-28-29(36)23-33(39)42-30(28)22-21-26(35)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>
NXVZOLOMACOZND-IFNLFKLTSA-N
> <FORMULA>
C33H58O9
> <MOLECULAR_WEIGHT>
598.818
> <EXACT_MASS>
598.408083448
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
70.73314548823681
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl decanoate
> <ALOGPS_LOGP>
5.05
> <JCHEM_LOGP>
6.0020837559999975
> <ALOGPS_LOGS>
-5.16
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.259915669595646
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.368724125674337
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003
> <JCHEM_REFRACTIVITY>
164.1937
> <JCHEM_ROTATABLE_BOND_COUNT>
26
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.16e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoyl]oxy}-3-hydroxypropyl decanoate
> <JCHEM_VEBER_RULE>
0
$$$$