Mrv0541 02251208072D
25 24 0 0 1 0 999 V2000
10.8748 -11.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6998 -11.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1123 -12.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9373 -12.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3498 -11.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1748 -11.3878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
14.5873 -10.6733 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5873 -12.1022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.4123 -12.1022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1748 -12.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3498 -12.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9373 -13.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1123 -13.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6998 -14.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8748 -14.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4623 -13.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6373 -13.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2248 -12.8167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3998 -12.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6373 -12.1022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2248 -11.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6373 -10.6733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2248 -9.9588 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6373 -9.2443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3998 -9.9588 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
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 1 0 0 0
6 8 1 0 0 0 0
8 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 6 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
M END
> <DATABASE_ID>
FDB029136
> <DATABASE_NAME>
foodb
> <SMILES>
CC\C=C/C[C@@H](O)[C@H](O)\C=C\C=C\C=C/C=C/[C@H](O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-8-14-18(22)19(23)15-10-7-5-4-6-9-12-17(21)13-11-16-20(24)25/h3-10,12,15,17-19,21-23H,2,11,13-14,16H2,1H3,(H,24,25)/b6-4-,7-5+,8-3-,12-9+,15-10+/t17-,18+,19+/m0/s1
> <INCHI_KEY>
VLLDKSJDBRLUOY-XIFXWWOOSA-N
> <FORMULA>
C20H30O5
> <MOLECULAR_WEIGHT>
350.4492
> <EXACT_MASS>
350.20932407
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
39.957342772537
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(5R,6E,8Z,10E,12E,14R,15R,17Z)-5,14,15-trihydroxyicosa-6,8,10,12,17-pentaenoic acid
> <ALOGPS_LOGP>
4.32
> <JCHEM_LOGP>
2.688723413333333
> <ALOGPS_LOGS>
-3.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
13.63192684397179
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344730749973
> <JCHEM_PKA_STRONGEST_BASIC>
-1.5455178992223586
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
105.46309999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.93e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(5R,6E,8Z,10E,12E,14R,15R,17Z)-5,14,15-trihydroxyicosa-6,8,10,12,17-pentaenoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB029136
> <GENERIC_NAME>
15-Epi-lipoxin B5
$$$$