Mrv0541 05061307482D
30 33 0 0 0 0 999 V2000
4.2868 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2868 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5724 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7158 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 1 1 0 0 0 0
6 1 2 0 0 0 0
7 2 2 0 0 0 0
7 6 1 0 0 0 0
8 3 2 0 0 0 0
9 2 1 0 0 0 0
9 5 2 0 0 0 0
10 3 1 0 0 0 0
11 4 1 0 0 0 0
12 8 1 0 0 0 0
13 10 2 0 0 0 0
14 5 1 0 0 0 0
14 13 1 0 0 0 0
15 11 1 0 0 0 0
16 12 2 0 0 0 0
16 13 1 0 0 0 0
17 15 1 0 0 0 0
18 17 1 0 0 0 0
19 12 1 0 0 0 0
19 18 1 0 0 0 0
20 4 1 0 0 0 0
21 6 1 0 0 0 0
22 7 1 0 0 0 0
23 8 1 0 0 0 0
24 14 2 0 0 0 0
25 15 1 0 0 0 0
26 16 1 0 0 0 0
27 17 1 0 0 0 0
28 18 1 0 0 0 0
29 9 1 0 0 0 0
29 10 1 0 0 0 0
30 11 1 0 0 0 0
30 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB012803
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O
> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2
> <INCHI_KEY>
AEDDIBAIWPIIBD-UHFFFAOYSA-N
> <FORMULA>
C19H18O11
> <MOLECULAR_WEIGHT>
422.3396
> <EXACT_MASS>
422.084911418
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
40.0030531428138
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,3,6,7-tetrahydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one
> <ALOGPS_LOGP>
-0.09
> <JCHEM_LOGP>
-0.3619419713333333
> <ALOGPS_LOGS>
-1.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.705292920734624
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.0200909635825255
> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192626943851
> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998
> <JCHEM_REFRACTIVITY>
97.8582
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.02e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
mangiferin
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB012803
> <GENERIC_NAME>
Mangiferin
$$$$