Mrv0541 02241220372D
51 56 0 0 0 0 999 V2000
-3.4768 -1.4432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -1.4432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3334 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -0.2057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 -1.8558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8100 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0479 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4768 -3.9183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9057 -1.4433 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1913 -2.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6164 -2.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 -3.0803 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3421 -3.9053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6314 -4.3243 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9132 -3.9183 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9057 -3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2025 -4.3372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6389 -5.1492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0603 -4.3113 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0453 -2.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7635 -3.0673 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 -0.2764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6857 0.1003 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7264 0.9243 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0332 1.3716 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2993 0.9949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2585 0.1709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6060 1.4422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 2.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4604 1.3010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3789 -0.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1129 0.0297 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 -0.1093 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 0.6655 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9354 0.6353 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1615 -0.1581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4768 -0.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 -0.4415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4444 1.2846 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6508 1.3502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0137 2.0911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5245 -0.2057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 5 1 0 0 0 0
2 19 1 0 0 0 0
19 3 2 0 0 0 0
3 4 1 0 0 0 0
6 5 1 0 0 0 0
5 4 2 0 0 0 0
4 7 1 0 0 0 0
6 9 1 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
12 10 2 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
7 16 2 0 0 0 0
3 17 1 0 0 0 0
2 18 1 0 0 0 0
1 46 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 29 1 1 0 0 0
22 23 1 0 0 0 0
22 28 1 6 0 0 0
23 24 1 0 0 0 0
23 27 1 1 0 0 0
24 25 1 0 0 0 0
24 26 1 6 0 0 0
29 30 1 0 0 0 0
19 25 1 0 0 0 0
31 32 1 0 0 0 0
31 36 1 0 0 0 0
32 33 1 0 0 0 0
32 40 1 1 0 0 0
33 34 1 0 0 0 0
33 39 1 6 0 0 0
34 35 1 0 0 0 0
34 38 1 1 0 0 0
35 36 1 0 0 0 0
35 37 1 6 0 0 0
40 41 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
43 49 1 1 0 0 0
44 45 1 0 0 0 0
44 48 1 6 0 0 0
45 46 1 0 0 0 0
45 47 1 1 0 0 0
49 50 1 0 0 0 0
15 51 1 0 0 0 0
36 51 1 1 0 0 0
M END
> <DATABASE_ID>
FDB005458
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1OC([C@@H](O)[C@@H]1O)C1=C(O)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C2=C1OC(=CC2=O)C1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C32H38O19/c33-6-13-19(37)24(42)27(45)30(49-13)17-22(40)16-11(36)5-12(48-29(16)18(23(17)41)31-26(44)21(39)14(7-34)50-31)9-1-3-10(4-2-9)47-32-28(46)25(43)20(38)15(8-35)51-32/h1-5,13-15,19-21,24-28,30-35,37-46H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26+,27-,28-,30?,31?,32-/m1/s1
> <INCHI_KEY>
LXRDQACNDLNSQJ-RCNVSCNCSA-N
> <FORMULA>
C32H38O19
> <MOLECULAR_WEIGHT>
726.6327
> <EXACT_MASS>
726.200729034
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_AVERAGE_POLARIZABILITY>
70.5728706784632
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
> <ALOGPS_LOGP>
-1.11
> <JCHEM_LOGP>
-4.445685827666665
> <ALOGPS_LOGS>
-1.84
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.839928743596252
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.763906377372466
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953456291944
> <JCHEM_POLAR_SURFACE_AREA>
326.21000000000004
> <JCHEM_REFRACTIVITY>
165.33239999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.05e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,7-dihydroxy-6-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005458
> <GENERIC_NAME>
Apigenin 6-C-glucosyl-8-C-arabinoside
$$$$