Mrv0541 02241217192D
32 37 0 0 0 0 999 V2000
-1.8130 -1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 -0.1883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 1.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 1.4617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 -2.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9567 -0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 0.2242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 -1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 -1.4259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3306 -0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 0.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 -0.1883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3726 0.3645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1935 0.2778 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 0.9461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3419 1.6996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 1.7849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2163 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 2.2509 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6703 1.8385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 1.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 -1.0133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0444 -1.4259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 14 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
13 14 2 0 0 0 0
13 18 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
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 27 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
23 30 1 0 0 0 0
24 25 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
31 32 1 0 0 0 0
M END
> <DATABASE_ID>
FDB018249
> <DATABASE_NAME>
foodb
> <SMILES>
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
> <INCHI_KEY>
VGSYCWGXBYZLLE-UHFFFAOYSA-N
> <FORMULA>
C22H22O10
> <MOLECULAR_WEIGHT>
446.4041
> <EXACT_MASS>
446.121296924
> <JCHEM_ACCEPTOR_COUNT>
10
> <JCHEM_AVERAGE_POLARIZABILITY>
43.296010393608334
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy}oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.70
> <JCHEM_LOGP>
0.022060036333333283
> <ALOGPS_LOGS>
-2.45
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
13.196090792974335
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.200140018647128
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437225645
> <JCHEM_POLAR_SURFACE_AREA>
136.3
> <JCHEM_REFRACTIVITY>
104.50919999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.58e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5,7,11,19-tetraoxapentacyclo[10.8.0.0²,¹⁰.0⁴,⁸.0¹³,¹⁸]icosa-2(10),3,8,13,15,17-hexaen-16-yloxy}oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB018249
> <GENERIC_NAME>
Maackiain O-beta-D-galactopyranoside
$$$$