Mrv1652309272007262D          

 30 32  0  0  0  0            999 V2000
 2500.4113 2497.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1242 2497.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1242 2496.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4113 2495.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2495.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9813 2497.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5493 2497.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2496.1194 2499.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2495.2651 2499.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.1194 2498.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2495.4023 2498.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.6874 2498.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2493.9724 2498.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2494.6874 2497.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2498.3186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2501.8392 2499.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5494 2498.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8354 2498.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2496.8354 2499.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2497.5493 2499.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1238 2498.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4099 2498.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2500.4098 2499.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2501.1238 2499.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9801 2498.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2663 2498.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.2663 2499.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2498.9801 2499.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6940 2499.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 2499.6940 2498.7316    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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 24 21  1  0  0  0  0
 21 15  1  0  0  0  0
 24 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19  8  1  0  0  0  0
 18 10  1  0  0  0  0
 17  7  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25  6  2  0  0  0  0
 26 17  2  0  0  0  0
 20 27  2  0  0  0  0
 22 30  1  0  0  0  0
 29 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB093568

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H26O6/c1-12(2)6-8-14-17(29-5)11-19-21(23(14)27)24(28)20-15(9-7-13(3)4)22(26)16(25)10-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3

> <INCHI_KEY>
ZKLPJPFTGPFGBI-UHFFFAOYSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.466

> <EXACT_MASS>
410.172938557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.790636417594726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,7-trihydroxy-3-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
5.998406988333334

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.278803009570394

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.400411996263845

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7359176261087055

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
117.70779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6,7-trihydroxy-3-methoxy-2,8-bis(3-methylbut-2-en-1-yl)xanthen-9-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB093568

> <GENERIC_NAME>
Dulcisxanthone B

$$$$