Mrv0541 02241201472D
21 21 0 0 0 0 999 V2000
9.8847 -6.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8847 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5992 -7.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5992 -8.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8847 -8.7697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1702 -8.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1702 -7.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0117 -9.0717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4242 -8.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3137 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0282 -7.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7426 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4571 -7.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1716 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8861 -7.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6006 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6006 -6.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3150 -7.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0295 -7.1197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7440 -7.5322 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.7426 -6.2947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
6 7 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
12 21 1 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 1 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028323
> <DATABASE_NAME>
foodb
> <SMILES>
CC(CCO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+
> <INCHI_KEY>
OVBOQVAIYMSUDT-HRYGCDPOSA-N
> <FORMULA>
C20H32O
> <MOLECULAR_WEIGHT>
288.4675
> <EXACT_MASS>
288.245315646
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
37.129618698905276
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-4,6,8-trien-1-ol
> <ALOGPS_LOGP>
6.11
> <JCHEM_LOGP>
4.9437651943333325
> <ALOGPS_LOGS>
-4.66
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
17.210687470458222
> <JCHEM_PKA_STRONGEST_BASIC>
-1.8318453004215733
> <JCHEM_POLAR_SURFACE_AREA>
20.23
> <JCHEM_REFRACTIVITY>
97.22739999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.34e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
13,14-dihydroretinol
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB028323
> <GENERIC_NAME>
all-trans-13,14-Dihydroretinol
$$$$