Mrv1652305221921282D
29 29 0 0 1 0 999 V2000
-0.5662 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1483 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8628 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6332 8.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 8.6988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5772 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4617 7.3398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1916 9.5057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2917 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0748 6.7877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 10.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7206 5.6452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4351 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0428 4.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 6.0577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9033 5.9808 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1496 5.6452 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4553 5.3677 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2358 4.8247 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7501 10.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0062 6.8827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2758 5.4539 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6227 4.2727 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1370 11.4168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5347 11.1197 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7001 6.1943 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1928 6.4691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9046 4.6758 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4656 5.1204 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 1 0 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 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
21 15 2 0 0 0 0
18 22 1 1 0 0 0
19 23 1 1 0 0 0
24 20 2 0 0 0 0
25 20 1 0 0 0 0
16 26 1 1 0 0 0
17 27 1 1 0 0 0
18 28 1 6 0 0 0
19 29 1 6 0 0 0
M END
> <DATABASE_ID>
FDB023973
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@@]1(O)C[C@]([H])(O)[C@@]([H])(CC=CCCCC(O)=O)[C@@]1([H])CCC(=O)CCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C20H34O5/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/h4,7,16-19,22-23H,2-3,5-6,8-14H2,1H3,(H,24,25)/t16-,17+,18-,19+/m0/s1
> <INCHI_KEY>
VKTIONYPMSCHQI-ZSYWTGECSA-N
> <FORMULA>
C20H34O5
> <MOLECULAR_WEIGHT>
354.481
> <EXACT_MASS>
354.240624198
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
59
> <JCHEM_AVERAGE_POLARIZABILITY>
41.758272467401554
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
> <ALOGPS_LOGP>
3.12
> <JCHEM_LOGP>
3.024569415666666
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.546683647943198
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.30630545882051
> <JCHEM_PKA_STRONGEST_BASIC>
-2.86345736064329
> <JCHEM_POLAR_SURFACE_AREA>
94.83
> <JCHEM_REFRACTIVITY>
98.47999999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.07e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023973
> <GENERIC_NAME>
8-iso-13,14-dihydro-15-keto-PGF2a
$$$$