Mrv1652309272007462D          

 30 32  0  0  0  0            999 V2000
10002.1585 9999.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8722 9999.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8722 9998.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1564 9997.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5901 9997.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7227 9999.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2892 9999.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.853910002.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.853910000.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.137310000.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.420610000.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.704010000.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4206 9999.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.590110000.4137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.305910000.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.590110002.0688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.718010002.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.003610001.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.003610000.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.718010000.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.292710002.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.578210001.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.578210000.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.292610000.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.866510001.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.866510000.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.155610002.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.441110001.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.441110000.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.155510000.4157    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
  9 10  1  0  0  0  0
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 14 15  1  0  0  0  0
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 20 29  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB014546

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(CC=C(C)C)C2=C(OC3=CC(O)=C(CC=C(C)C)C(O)=C3C2=O)C=C1O

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

> <INCHI_KEY>
GNRIZKKCNOBBMO-UHFFFAOYSA-N

> <FORMULA>
C24H26O6

> <MOLECULAR_WEIGHT>
410.4596

> <EXACT_MASS>
410.172938564

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.197552419701225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
5.998406988333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9434027433958425

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.236240929314467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.738117402425782

> <JCHEM_POLAR_SURFACE_AREA>
96.22

> <JCHEM_REFRACTIVITY>
117.70779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mangostin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014546

> <GENERIC_NAME>
alpha-Mangostin

$$$$