Mrv1652309192102302D
52 52 0 0 1 0 999 V2000
10.1581 -21.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4436 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4436 -22.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7292 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0147 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3002 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5857 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1568 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7279 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2989 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8700 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1555 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5590 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9879 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7024 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1313 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8726 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5870 -21.5928 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.3015 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0160 -21.5928 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.7305 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7305 -22.8303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4449 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1594 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8739 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5883 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3028 -21.5928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3028 -20.7678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0173 -22.0053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7318 -21.5928 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.8180 -20.7723 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.2049 -20.2203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.6250 -20.6008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0375 -21.3153 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.8579 -21.4015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.4854 -21.9284 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
19.6570 -22.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0439 -23.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2154 -24.0943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
18.6023 -24.6464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.0000 -24.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.1715 -25.1562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.9562 -25.4112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1277 -26.2182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.9123 -26.4731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5870 -20.7678 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
12 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 1 0 0 0 0
18 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
1 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 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
33 34 2 0 0 0 0
33 35 1 0 0 0 0
36 35 1 1 0 0 0
36 37 1 0 0 0 0
37 38 1 1 0 0 0
37 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 1 0 0 0
40 42 1 0 0 0 0
36 42 1 0 0 0 0
42 43 1 6 0 0 0
43 44 2 0 0 0 0
44 45 1 0 0 0 0
45 46 1 6 0 0 0
45 47 1 0 0 0 0
47 48 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
24 52 1 1 0 0 0
M END
> <DATABASE_ID>
HMDB0296289
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCC(=O)C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C43H78O9/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27-42(49)51-33-37(46)34-52-43(50)28-24-23-26-36(45)31-39-38(40(47)32-41(39)48)30-29-35(44)25-21-6-4-2/h29-30,35,37-41,44,46-48H,3-28,31-34H2,1-2H3/b30-29+/t35-,37+,38+,39+,40+,41-/m0/s1
> <INCHI_KEY>
VZENZIAPAKPZEV-VVHKHYGKSA-N
> <FORMULA>
C43H78O9
> <MOLECULAR_WEIGHT>
739.088
> <EXACT_MASS>
738.564584092
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
130
> <JCHEM_AVERAGE_POLARIZABILITY>
92.55268385658769
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl icosanoate
> <ALOGPS_LOGP>
7.29
> <JCHEM_LOGP>
9.318544013000002
> <ALOGPS_LOGS>
-6.23
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.551720251269249
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.577150079549806
> <JCHEM_PKA_STRONGEST_BASIC>
-1.626310681116017
> <JCHEM_POLAR_SURFACE_AREA>
150.59
> <JCHEM_REFRACTIVITY>
209.01480000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.32e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]-6-oxoheptanoyl}oxy)-2-hydroxypropyl icosanoate
> <JCHEM_VEBER_RULE>
0
$$$$