Mrv0541 05061312392D
39 43 0 0 0 0 999 V2000
-7.6409 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 0.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3556 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7534 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2284 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0701 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6411 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4990 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6409 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2284 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 -1.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9909 -0.6205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6909 0.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2135 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4659 -0.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9284 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6409 -2.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 -1.3349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9909 -2.0494 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1659 -0.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 0.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1435 2.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 2.3479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 0.8085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2784 1.5229 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5 4 2 0 0 0 0
10 1 1 0 0 0 0
11 4 1 0 0 0 0
11 6 2 0 0 0 0
12 6 1 0 0 0 0
12 7 1 0 0 0 0
13 8 2 0 0 0 0
13 11 1 0 0 0 0
14 8 1 0 0 0 0
14 12 2 0 0 0 0
15 9 1 0 0 0 0
16 7 1 0 0 0 0
17 5 1 0 0 0 0
18 10 1 0 0 0 0
19 15 1 0 0 0 0
20 18 1 0 0 0 0
21 19 1 0 0 0 0
22 20 1 0 0 0 0
23 21 1 0 0 0 0
24 22 1 0 0 0 0
25 23 1 0 0 0 0
26 2 1 0 0 0 0
26 3 1 0 0 0 0
26 16 1 0 0 0 0
27 17 2 0 0 0 0
28 18 1 0 0 0 0
29 19 1 0 0 0 0
30 20 1 0 0 0 0
31 21 1 0 0 0 0
32 22 1 0 0 0 0
33 23 1 0 0 0 0
34 9 1 0 0 0 0
34 24 1 0 0 0 0
35 10 1 0 0 0 0
35 24 1 0 0 0 0
36 14 1 0 0 0 0
36 16 1 0 0 0 0
37 13 1 0 0 0 0
37 17 1 0 0 0 0
38 15 1 0 0 0 0
38 25 1 0 0 0 0
39 25 1 0 0 0 0
39 26 1 0 0 0 0
M END
> <DATABASE_ID>
FDB021358
> <DATABASE_NAME>
foodb
> <SMILES>
CC1OC(OCC2OC(OC(C)(C)C3CC4=C(O3)C=C3OC(=O)C=CC3=C4)C(O)C(O)C2O)C(O)C(O)C1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H34O13/c1-10-18(28)20(30)22(32)24(35-10)34-9-15-19(29)21(31)23(33)25(38-15)39-26(2,3)16-7-12-6-11-4-5-17(27)37-13(11)8-14(12)36-16/h4-6,8,10,15-16,18-25,28-33H,7,9H2,1-3H3
> <INCHI_KEY>
YRSYZKMFCFPXRA-UHFFFAOYSA-N
> <FORMULA>
C26H34O13
> <MOLECULAR_WEIGHT>
554.5404
> <EXACT_MASS>
554.199941174
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_AVERAGE_POLARIZABILITY>
55.58941992070769
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H,7H-furo[3,2-g]chromen-7-one
> <ALOGPS_LOGP>
-0.14
> <JCHEM_LOGP>
-0.7623677176666663
> <ALOGPS_LOGS>
-2.31
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.444090883036878
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91715998233573
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606
> <JCHEM_POLAR_SURFACE_AREA>
193.82999999999996
> <JCHEM_REFRACTIVITY>
129.62379999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.72e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]propan-2-yl}-2H,3H-furo[3,2-g]chromen-7-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB021358
> <GENERIC_NAME>
Marmesin rutinoside
$$$$