Mrv1652309192107102D
34 34 0 0 1 0 999 V2000
1.4289 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 -6.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 -5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -7.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 -7.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 -7.5355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7792 -8.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5893 -8.4709 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 -7.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9395 -8.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8593 -7.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3994 -6.4441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -5.9764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5598 -6.1323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8298 -6.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6400 -7.0677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1801 -6.4441 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9100 -5.6645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9902 -6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2602 -7.3796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0704 -7.5355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7201 -8.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9100 -7.8473 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3699 -8.4709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5598 -8.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 -8.9387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2096 -8.7827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2897 -9.7182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -10.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0197 -11.1214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4796 -11.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 -12.5246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0492 -6.9118 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 2 0 0 0 0
15 16 1 0 0 0 0
17 16 1 1 0 0 0
17 18 1 0 0 0 0
18 19 1 1 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 1 0 0 0 0
17 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>
HMDB0296933
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1C\C=C/CCCC(=O)OC[C@H](O)COC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C25H42O9/c1-3-4-7-10-19(27)13-14-23-21(22(29)15-25(31)34-23)11-8-5-6-9-12-24(30)33-17-20(28)16-32-18(2)26/h5,8,13-14,19-23,25,27-29,31H,3-4,6-7,9-12,15-17H2,1-2H3/b8-5-,14-13+/t19-,20+,21-,22-,23+,25?/m0/s1
> <INCHI_KEY>
LSYCJFUFGJVEMQ-DVRBZSMKSA-N
> <FORMULA>
C25H42O9
> <MOLECULAR_WEIGHT>
486.602
> <EXACT_MASS>
486.282882932
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
76
> <JCHEM_AVERAGE_POLARIZABILITY>
52.90910619868246
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-(acetyloxy)-2-hydroxypropyl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate
> <ALOGPS_LOGP>
2.48
> <JCHEM_LOGP>
2.1895672539999986
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.603905526038766
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.348173163659503
> <JCHEM_PKA_STRONGEST_BASIC>
-2.8468754969989556
> <JCHEM_POLAR_SURFACE_AREA>
142.75
> <JCHEM_REFRACTIVITY>
127.35979999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.89e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-(acetyloxy)-2-hydroxypropyl (5Z)-7-[(2R,3S,4S)-4,6-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]oxan-3-yl]hept-5-enoate
> <JCHEM_VEBER_RULE>
0
$$$$