Mrv1652309192108462D
37 37 0 0 1 0 999 V2000
4.7682 -11.4076 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 -10.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0537 -10.1701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3392 -11.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6248 -10.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 -11.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1958 -10.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4813 -11.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2331 -10.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9476 -11.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4826 -10.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1971 -11.4076 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1971 -12.2326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9116 -12.6451 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9116 -10.9951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6261 -11.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6261 -12.2326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3405 -10.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0550 -11.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7695 -10.9951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7695 -10.1701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4839 -9.7576 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.5702 -8.9371 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9.9571 -8.3851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.3771 -8.7656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7896 -9.4801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6101 -9.5663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2376 -10.0932 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4091 -10.9001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7960 -11.4522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9676 -12.2591 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3545 -12.8112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7522 -12.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9237 -13.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7083 -13.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8799 -14.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6645 -14.6379 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
1 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
12 15 1 1 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
22 21 1 6 0 0 0
22 23 1 0 0 0 0
23 24 1 1 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 1 0 0 0
26 28 1 0 0 0 0
22 28 1 0 0 0 0
28 29 1 6 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 1 0 0 0
31 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0297151
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCC(=O)OC[C@H](CO)OC(=O)C\C=C/C[C@@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C29H50O8/c1-3-5-7-8-10-15-28(34)36-21-23(20-30)37-29(35)16-12-11-14-24-25(27(33)19-26(24)32)18-17-22(31)13-9-6-4-2/h11-12,17-18,22-27,30-33H,3-10,13-16,19-21H2,1-2H3/b12-11-,18-17+/t22-,23+,24+,25-,26+,27-/m1/s1
> <INCHI_KEY>
LVMMPNIBPFVLHO-GCSSZAABSA-N
> <FORMULA>
C29H50O8
> <MOLECULAR_WEIGHT>
526.711
> <EXACT_MASS>
526.35056857
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
87
> <JCHEM_AVERAGE_POLARIZABILITY>
61.8072877823843
> <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 octanoate
> <ALOGPS_LOGP>
4.11
> <JCHEM_LOGP>
3.9118787716666654
> <ALOGPS_LOGS>
-4.72
> <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>
145.07600000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
22
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.01e-02 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 octanoate
> <JCHEM_VEBER_RULE>
0
$$$$