Mrv0541 05061308052D
26 28 0 0 0 0 999 V2000
2.8579 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 7.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8739 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 7.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0013 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5724 6.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 5.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7158 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 5.9326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0 0 0 0
7 5 2 0 0 0 0
10 8 1 0 0 0 0
11 9 2 0 0 0 0
13 1 2 0 0 0 0
13 2 1 0 0 0 0
14 3 1 0 0 0 0
14 4 1 0 0 0 0
14 8 2 0 0 0 0
15 5 1 0 0 0 0
15 12 2 0 0 0 0
16 9 1 0 0 0 0
16 12 1 0 0 0 0
17 6 1 0 0 0 0
17 13 1 0 0 0 0
18 7 1 0 0 0 0
19 16 2 0 0 0 0
20 15 1 0 0 0 0
21 19 1 0 0 0 0
21 20 2 0 0 0 0
22 17 1 0 0 0 0
23 18 2 0 0 0 0
24 11 1 0 0 0 0
24 19 1 0 0 0 0
25 10 1 0 0 0 0
25 21 1 0 0 0 0
26 18 1 0 0 0 0
26 20 1 0 0 0 0
M END
> <DATABASE_ID>
FDB013404
> <DATABASE_NAME>
foodb
> <SMILES>
CC(=C)C(O)CC\C(C)=C\COC1=C2OC(=O)C=CC2=CC2=C1OC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C21H22O5/c1-13(2)17(22)6-4-14(3)8-10-25-21-19-16(9-11-24-19)12-15-5-7-18(23)26-20(15)21/h5,7-9,11-12,17,22H,1,4,6,10H2,2-3H3/b14-8+
> <INCHI_KEY>
DBHLROWQWPSCQG-RIYZIHGNSA-N
> <FORMULA>
C21H22O5
> <MOLECULAR_WEIGHT>
354.3964
> <EXACT_MASS>
354.146723814
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
38.30899244391706
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
> <ALOGPS_LOGP>
3.79
> <JCHEM_LOGP>
3.6328947183333327
> <ALOGPS_LOGS>
-4.20
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.098934320166187
> <JCHEM_PKA_STRONGEST_BASIC>
-1.439166808174536
> <JCHEM_POLAR_SURFACE_AREA>
68.9
> <JCHEM_REFRACTIVITY>
100.21669999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.23e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
9-{[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dien-1-yl]oxy}furo[3,2-g]chromen-7-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB013404
> <GENERIC_NAME>
Lansiumarin C
$$$$