Mrv0541 03191306242D
56 61 0 0 0 0 999 V2000
-3.9777 3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2632 3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 3.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 2.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 2.5045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 4.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 3.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 3.7420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 4.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 3.7420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 1.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 1.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 5.8045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3091 6.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0236 4.9795 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 0.8545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8343 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1198 -0.3830 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4053 0.0295 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4053 0.8545 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1198 1.2670 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1198 2.0920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -0.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1198 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3092 -0.3830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 -1.2080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6921 -1.6205 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6921 -2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9777 -2.8581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2632 -2.4455 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2632 -1.6205 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5487 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 -1.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4066 -2.8580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9777 -3.6831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1211 -1.6205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3487 0.2274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1737 0.2274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 1.0119 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7612 1.4969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0938 1.0120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3091 1.2670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 2.3219 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2132 1.2669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5577 1.8268 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3848 2.0738 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 6 1 0 0 0 0
2 3 1 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
7 6 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
7 10 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
13 11 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 16 2 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
2 17 1 0 0 0 0
3 18 1 0 0 0 0
18 19 1 0 0 0 0
4 20 1 0 0 0 0
8 21 2 0 0 0 0
9 31 1 0 0 0 0
12 22 1 0 0 0 0
22 23 1 0 0 0 0
16 24 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
26 27 1 0 0 0 0
26 32 1 1 0 0 0
28 27 1 0 0 0 0
27 33 1 6 0 0 0
28 29 1 0 0 0 0
28 34 1 1 0 0 0
29 30 1 0 0 0 0
29 52 1 6 0 0 0
30 31 1 1 0 0 0
32 35 1 0 0 0 0
41 35 1 1 0 0 0
36 37 1 0 0 0 0
36 41 1 0 0 0 0
37 38 1 0 0 0 0
37 43 1 1 0 0 0
39 38 1 0 0 0 0
38 44 1 6 0 0 0
39 40 1 0 0 0 0
39 45 1 1 0 0 0
40 41 1 0 0 0 0
40 42 1 6 0 0 0
43 46 1 0 0 0 0
47 48 1 0 0 0 0
47 51 1 0 0 0 0
48 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 1 1 0 0 0
50 53 1 6 0 0 0
49 54 1 1 0 0 0
49 55 1 6 0 0 0
54 56 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003503
> <DATABASE_NAME>
foodb
> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)C(=O)C2=C(O1)C=C(O)C(OC)=C2O
> <INCHI_IDENTIFIER>
InChI=1S/C34H42O22/c1-48-14-5-11(3-4-12(14)37)26-28(22(42)18-15(52-26)6-13(38)27(49-2)21(18)41)55-32-29(56-33-30(46)34(47,9-36)10-51-33)24(44)20(40)17(54-32)8-50-31-25(45)23(43)19(39)16(7-35)53-31/h3-6,16-17,19-20,23-25,29-33,35-41,43-47H,7-10H2,1-2H3/t16-,17-,19-,20-,23+,24+,25-,29-,30+,31-,32+,33+,34-/m1/s1
> <INCHI_KEY>
NVYWCFHFPXGDKS-CWKIFMPXSA-N
> <FORMULA>
C34H42O22
> <MOLECULAR_WEIGHT>
802.6841
> <EXACT_MASS>
802.216773028
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
75.69753260097853
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.67
> <JCHEM_LOGP>
-3.2039472113333325
> <ALOGPS_LOGS>
-2.04
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.928238714252894
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.957613727546949
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678613072130494
> <JCHEM_POLAR_SURFACE_AREA>
342.90000000000003
> <JCHEM_REFRACTIVITY>
179.30450000000008
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.33e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxychromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB003503
> <GENERIC_NAME>
Spinacetin 3-(2''-apiosylgentiobioside)
$$$$