Mrv1652309192117362D
43 43 0 0 1 0 999 V2000
5.6029 -14.2030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8885 -12.9655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1740 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7450 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0306 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3161 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6016 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1128 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8273 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2563 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5418 -15.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3174 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0319 -14.2030 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
7.0319 -15.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7463 -15.4405 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7463 -13.7905 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4608 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4608 -15.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1753 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8898 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6042 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3187 -14.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -13.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0332 -12.9655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7476 -12.5530 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8339 -11.7326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2208 -11.1805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6408 -11.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0533 -12.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8738 -12.3617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5013 -12.8886 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
13.6728 -13.6956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0597 -14.2476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2313 -15.0546 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.6182 -15.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0159 -15.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1874 -16.1165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9720 -16.3714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1436 -17.1784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9282 -17.4333 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
12 13 1 0 0 0 0
12 14 1 0 0 0 0
1 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
16 19 1 1 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
28 27 1 1 0 0 0
28 29 1 0 0 0 0
29 30 1 1 0 0 0
29 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
28 34 1 0 0 0 0
34 35 1 6 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
37 38 1 6 0 0 0
37 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
42 43 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0298362
> <DATABASE_NAME>
hmdb
> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C)[C@@H](O)CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H60O8/c1-4-5-12-18-28(37)22-23-31-30(32(38)24-33(31)39)19-14-10-11-16-21-35(41)43-29(25-36)26-42-34(40)20-15-9-7-6-8-13-17-27(2)3/h10,14,22-23,27-32,36-38H,4-9,11-13,15-21,24-26H2,1-3H3/b14-10-,23-22+/t28-,29-,30+,31+,32-/m0/s1
> <INCHI_KEY>
XDEUXEXOVRGIAR-BJTXCJSMSA-N
> <FORMULA>
C35H60O8
> <MOLECULAR_WEIGHT>
608.857
> <EXACT_MASS>
608.428818892
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
103
> <JCHEM_AVERAGE_POLARIZABILITY>
73.222338780544
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl 10-methylundecanoate
> <ALOGPS_LOGP>
5.90
> <JCHEM_LOGP>
7.035956912666666
> <ALOGPS_LOGS>
-5.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.584195125013554
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.884573917437613
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5973943811951514
> <JCHEM_POLAR_SURFACE_AREA>
130.36
> <JCHEM_REFRACTIVITY>
171.59399999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.47e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-oxocyclopentyl]hept-5-enoyl]oxy}propyl 10-methylundecanoate
> <JCHEM_VEBER_RULE>
0
$$$$