Mrv1652309192117412D
42 42 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 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 2 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
28 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>
HMDB0298374
> <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=CC1=O
> <INCHI_IDENTIFIER>
InChI=1S/C35H58O7/c1-4-5-12-19-30(37)23-24-32-29(22-25-33(32)38)18-14-10-11-16-21-35(40)42-31(26-36)27-41-34(39)20-15-9-7-6-8-13-17-28(2)3/h10,14,22-25,28-32,36-37H,4-9,11-13,15-21,26-27H2,1-3H3/b14-10-,24-23+/t29-,30-,31-,32+/m0/s1
> <INCHI_KEY>
VZIGROYEPWWQDA-CUMIYFGBSA-N
> <FORMULA>
C35H58O7
> <MOLECULAR_WEIGHT>
590.842
> <EXACT_MASS>
590.418254208
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
100
> <JCHEM_AVERAGE_POLARIZABILITY>
71.17081681866173
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 10-methylundecanoate
> <ALOGPS_LOGP>
6.75
> <JCHEM_LOGP>
8.186637739333335
> <ALOGPS_LOGS>
-6.09
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.999950628525156
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.576137968775171
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972555716981058
> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001
> <JCHEM_REFRACTIVITY>
171.24879999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
27
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.76e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-hydroxy-2-{[(5Z)-7-[(1S,5R)-5-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxy}propyl 10-methylundecanoate
> <JCHEM_VEBER_RULE>
0
$$$$