Mrv0541 02241221522D
38 41 0 0 0 0 999 V2000
-1.4883 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 0.7896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 -0.0362 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 0.7882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7736 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4883 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 3.6743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3676 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 2.4388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 2.4374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 3.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 3.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0603 2.4374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 2.0265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3690 0.7883 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0833 1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 1.2006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 2.0251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 2.2800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 4.4993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7967 4.9118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7490 2.9598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5740 2.9598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9865 3.6743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5740 4.3888 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7490 4.3888 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3365 3.6743 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3365 5.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9865 2.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8115 3.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9865 5.1033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8115 2.2454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5740 1.5309 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9170 0.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6318 1.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 20 2 0 0 0 0
2 5 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
4 17 1 0 0 0 0
5 6 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
7 21 2 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
21 22 1 0 0 0 0
20 21 1 0 0 0 0
8 23 1 0 0 0 0
23 24 1 0 0 0 0
30 14 1 1 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
28 27 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 6 0 0 0
26 32 1 1 0 0 0
27 33 1 6 0 0 0
28 34 1 1 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
20 37 1 0 0 0 0
37 38 1 0 0 0 0
M END
> <DATABASE_ID>
FDB008316
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC=C1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=C(OC)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C24H24O14/c1-33-11-6-8(4-5-10(11)37-24-18(30)16(28)17(29)22(38-24)23(31)32)19-21(35-3)15(27)13-12(36-19)7-9(25)20(34-2)14(13)26/h4-7,16-18,22,24-26,28-30H,1-3H3,(H,31,32)/t16-,17-,18+,22-,24+/m0/s1
> <INCHI_KEY>
IXUDTZUOBGRRSD-NKUGBYDDSA-N
> <FORMULA>
C24H24O14
> <MOLECULAR_WEIGHT>
536.439
> <EXACT_MASS>
536.116605476
> <JCHEM_ACCEPTOR_COUNT>
14
> <JCHEM_AVERAGE_POLARIZABILITY>
50.899472936250454
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.33
> <JCHEM_LOGP>
0.309556088333333
> <ALOGPS_LOGS>
-2.74
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.966971849710865
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0578068641926737
> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827976063914
> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998
> <JCHEM_REFRACTIVITY>
124.57069999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
9.80e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-3,6-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB008316
> <GENERIC_NAME>
Jaceidin 4'-glucuronide
$$$$