Mrv1652305221921002D
29 29 0 0 1 0 999 V2000
4.5895 6.3866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 6.6416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1918 6.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1406 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8551 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4072 6.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4261 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5695 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7941 5.7924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7117 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2840 2.2539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 4.4334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 3.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3085 2.5315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 4.9855 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9972 2.2539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9110 3.0744 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2435 1.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1040 3.2459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9985 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 4.7305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0720 1.1114 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2316 3.9996 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7130 2.2539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9985 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1810 5.2404 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9540 1.4301 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6812 2.7788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 1.7049 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 2 0 0 0 0
7 4 2 0 0 0 0
8 5 1 0 0 0 0
6 9 1 4 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 1 0 0 0
17 13 1 6 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
15 21 1 1 0 0 0
18 22 1 1 0 0 0
23 19 2 0 0 0 0
24 20 2 0 0 0 0
25 20 1 0 0 0 0
15 26 1 1 0 0 0
16 27 1 6 0 0 0
17 28 1 1 0 0 0
18 29 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023097
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@](O)(CC=CCC)C=C[C@@]1([H])C(=O)C[C@]([H])(O)[C@]1([H])CC=CCCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h3-4,6-7,12-13,15-18,21-22H,2,5,8-11,14H2,1H3,(H,24,25)/t15-,16+,17+,18-/m0/s1
> <INCHI_KEY>
ANOICLBSJIMQTA-MLHJIOFPSA-N
> <FORMULA>
C20H30O5
> <MOLECULAR_WEIGHT>
350.4492
> <EXACT_MASS>
350.20932407
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
55
> <JCHEM_AVERAGE_POLARIZABILITY>
39.79511715113698
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-[(1R,2R,5S)-5-hydroxy-2-[(3S)-3-hydroxyocta-1,5-dien-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
> <ALOGPS_LOGP>
2.88
> <JCHEM_LOGP>
2.8633484803333324
> <ALOGPS_LOGS>
-3.62
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.980513975690979
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.404553463335216
> <JCHEM_PKA_STRONGEST_BASIC>
-1.635846608129408
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
100.55169999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,2R,5S)-5-hydroxy-2-[(3S)-3-hydroxyocta-1,5-dien-1-yl]-3-oxocyclopentyl]hept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023097
> <GENERIC_NAME>
Prostaglandin D3
$$$$