Mrv0541 02241210452D
46 50 0 0 0 0 999 V2000
1.4287 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -0.8272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 -0.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5711 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -0.0014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 -0.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7140 -1.2396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7140 -2.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 -2.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -2.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -4.9475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -4.5352 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -3.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -2.4764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 -2.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8564 -3.2996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5711 -3.7119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -2.0641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 -1.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4286 -0.8258 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 -0.0028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 0.4095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7140 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0021 1.6491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 2.4724 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 2.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 2.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 2.8847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 2.4724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1418 0.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1404 1.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 1.6478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4272 2.4737 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 4.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7153 3.7106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4299 4.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1419 3.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 4.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 1.6491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4287 4.9475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 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 36 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 38 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 41 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 43 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
37 45 1 0 0 0 0
38 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 46 1 0 0 0 0
43 44 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016535
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3
> <INCHI_KEY>
GYMVARJSAYZGSZ-UHFFFAOYSA-N
> <FORMULA>
C29H34O17
> <MOLECULAR_WEIGHT>
654.5701
> <EXACT_MASS>
654.179599662
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
63.09657983180534
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
> <ALOGPS_LOGP>
0.28
> <JCHEM_LOGP>
-0.8805381846666659
> <ALOGPS_LOGS>
-2.40
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.928543508481424
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957618087337804
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6486860437883797
> <JCHEM_POLAR_SURFACE_AREA>
263.74999999999994
> <JCHEM_REFRACTIVITY>
151.09060000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.62e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016535
> <GENERIC_NAME>
Spinacetin 3-rutinoside
$$$$