Mrv1652309112110082D
30 31 0 0 0 0 999 V2000
0.8212 -2.9491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 -2.5366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1067 -1.7116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 -1.2991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0367 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -0.0616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -0.4741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -1.2991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7982 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8781 -2.5687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 -1.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9177 -1.5291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0892 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8739 -0.4672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0454 0.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8300 0.5947 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4431 0.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2716 -0.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8847 -1.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6693 -1.0614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8408 -0.2544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2277 0.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7131 -2.1233 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.4870 -1.0192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3631 -3.2361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -1.5291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
5 3 1 4 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
8 7 1 4 0 0 0
8 9 2 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
11 15 1 0 0 0 0
16 15 1 4 0 0 0
16 17 2 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 2 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
21 26 1 0 0 0 0
23 27 1 0 0 0 0
18 28 1 0 0 0 0
14 29 1 0 0 0 0
12 30 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0250975
> <DATABASE_NAME>
hmdb
> <SMILES>
COC(=O)C=CCC=CCC1C(O)CC(O)C1C=CC(O)COC1=CC(Cl)=CC=C1
> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClO6/c1-29-23(28)10-5-3-2-4-9-19-20(22(27)14-21(19)26)12-11-17(25)15-30-18-8-6-7-16(24)13-18/h2,4-8,10-13,17,19-22,25-27H,3,9,14-15H2,1H3
> <INCHI_KEY>
FNAMRDZHKYQEBA-UHFFFAOYSA-N
> <FORMULA>
C23H29ClO6
> <MOLECULAR_WEIGHT>
436.93
> <EXACT_MASS>
436.1652664
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
46.55875570589714
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
methyl 7-{2-[4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hepta-2,5-dienoate
> <ALOGPS_LOGP>
3.29
> <JCHEM_LOGP>
3.0231632349999993
> <ALOGPS_LOGS>
-4.40
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.621222603340733
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.948067680877429
> <JCHEM_PKA_STRONGEST_BASIC>
-2.87200415625892
> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001
> <JCHEM_REFRACTIVITY>
118.6145
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.72e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-{2-[4-(3-chlorophenoxy)-3-hydroxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hepta-2,5-dienoate
> <JCHEM_VEBER_RULE>
0
$$$$