Mrv1652305221921012D
31 32 0 0 1 0 999 V2000
-5.5243 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6993 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9007 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7257 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4618 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4882 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6632 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1618 2.6516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 0.7145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2507 2.1434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5743 2.1434 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6632 2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9868 2.8579 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3757 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9632 -1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2243 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2507 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 3.5724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6368 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0757 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1618 1.4289 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3776 3.2704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 2.8579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 1 0 0 0 0
5 4 1 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 1 0 0 0 0
9 6 1 0 0 0 0
7 10 1 4 0 0 0
11 8 1 0 0 0 0
13 12 2 3 0 0 0
15 9 1 0 0 0 0
15 12 1 0 0 0 0
16 10 1 6 0 0 0
17 13 1 1 0 0 0
17 16 1 0 0 0 0
18 14 1 0 0 0 0
18 16 1 0 0 0 0
19 14 1 0 0 0 0
19 17 1 0 0 0 0
20 11 1 0 0 0 0
21 20 2 0 0 0 0
22 20 1 0 0 0 0
15 24 1 6 0 0 0
24 23 1 0 0 0 0
25 18 1 0 0 0 0
26 19 1 0 0 0 0
26 25 1 0 0 0 0
15 27 1 6 0 0 0
16 28 1 1 0 0 0
17 29 1 6 0 0 0
18 30 1 1 0 0 0
19 31 1 1 0 0 0
M END
> <DATABASE_ID>
FDB023127
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@](CCCCC)(OO)C=C[C@@]1([H])[C@@]2([H])C[C@]([H])(OO2)[C@]1([H])CC=CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/t15-,16+,17+,18-,19+/m0/s1
> <INCHI_KEY>
SGUKUZOVHSFKPH-BRIYLRKRSA-N
> <FORMULA>
C20H32O6
> <MOLECULAR_WEIGHT>
368.4645
> <EXACT_MASS>
368.219888756
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
41.30194142361196
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
> <ALOGPS_LOGP>
4.31
> <JCHEM_LOGP>
4.406262963333332
> <ALOGPS_LOGS>
-4.15
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.712417615263744
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355293577134534
> <JCHEM_PKA_STRONGEST_BASIC>
-4.23678854343082
> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001
> <JCHEM_REFRACTIVITY>
99.3921
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.64e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,4S,5R,6R)-6-[(3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023127
> <GENERIC_NAME>
Prostaglandin G2
$$$$