Mrv0541 02241219492D
30 33 0 0 0 0 999 V2000
0.0007 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4281 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1430 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7144 -1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8580 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
3 4 2 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 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
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 0 0 0 0
22 23 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 29 1 0 0 0 0
29 30 1 0 0 0 0
M END
> <DATABASE_ID>
FDB000601
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC1=C(C=C(O)C(O)=C1)C2=O
> <INCHI_IDENTIFIER>
InChI=1S/C19H18O11/c20-4-11-15(26)16(27)17(28)19(30-11)13-9(24)2-8(23)12-14(25)5-1-6(21)7(22)3-10(5)29-18(12)13/h1-3,11,15-17,19-24,26-28H,4H2
> <INCHI_KEY>
CDYBOKJASDEORM-UHFFFAOYSA-N
> <FORMULA>
C19H18O11
> <MOLECULAR_WEIGHT>
422.3396
> <EXACT_MASS>
422.084911418
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
39.29710274126906
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
1,3,6,7-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9H-xanthen-9-one
> <ALOGPS_LOGP>
-0.13
> <JCHEM_LOGP>
-0.3619419713333333
> <ALOGPS_LOGS>
-1.92
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
7.706220166860153
> <JCHEM_PKA_STRONGEST_ACIDIC>
7.021294252656439
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9791926292654223
> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998
> <JCHEM_REFRACTIVITY>
97.85819999999997
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,7-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000601
> <GENERIC_NAME>
Isomangiferin
$$$$