Mrv0541 02241220402D
49 54 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
-2.7427 -0.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7019 0.5823 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3950 1.0297 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1291 0.6531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1700 -0.1708 0.0000 C 0 0 2 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
-4.9040 -0.5474 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8222 1.1005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3542 1.8537 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9678 0.9589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9270 1.7829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6524 -2.8429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1679 -3.4871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7146 -4.1763 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9189 -3.9582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8805 -3.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 -4.4736 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0057 -4.9482 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9920 -3.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4373 -4.1432 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
2.5499 -1.2592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3749 -1.2703 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6403 -0.4893 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9795 0.0046 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3056 -0.4712 0.0000 C 0 0 2 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
2.9906 0.8295 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4283 -0.2449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8508 -1.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6723 -1.8690 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
1 2 2 0 0 0 0
1 5 1 0 0 0 0
2 49 1 0 0 0 0
49 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
17 18 1 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 26 1 1 0 0 0
19 20 1 0 0 0 0
19 25 1 6 0 0 0
20 21 1 0 0 0 0
20 24 1 1 0 0 0
21 22 1 0 0 0 0
21 23 1 6 0 0 0
26 27 1 0 0 0 0
15 43 1 0 0 0 0
28 29 1 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 35 1 1 0 0 0
30 31 1 0 0 0 0
30 34 1 6 0 0 0
31 32 1 0 0 0 0
31 33 1 1 0 0 0
35 36 1 0 0 0 0
3 37 1 0 0 0 0
38 39 1 0 0 0 0
38 42 1 0 0 0 0
39 40 1 0 0 0 0
39 46 1 1 0 0 0
40 41 1 0 0 0 0
40 45 1 6 0 0 0
41 42 1 0 0 0 0
41 44 1 1 0 0 0
42 43 1 1 0 0 0
46 47 1 0 0 0 0
2 48 1 0 0 0 0
32 49 1 0 0 0 0
1 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB005457
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=CC(=O)C3=C(O2)C(C2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C(C2O[C@H](CO)[C@@H](O)[C@@H]2O)=C3O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C31H36O18/c32-6-13-19(36)24(41)26(43)30(48-13)18-23(40)17(29-25(42)20(37)14(7-33)47-29)22(39)16-11(35)5-12(46-28(16)18)9-1-3-10(4-2-9)45-31-27(44)21(38)15(8-34)49-31/h1-5,13-15,19-21,24-27,29-34,36-44H,6-8H2/t13-,14-,15-,19-,20-,21-,24+,25+,26-,27+,29?,30?,31-/m1/s1
> <INCHI_KEY>
UNUHPRIQUMNECB-AJWCUTEPSA-N
> <FORMULA>
C31H36O18
> <MOLECULAR_WEIGHT>
696.6067
> <EXACT_MASS>
696.190164348
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
67.75305778325409
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phenyl)-5,7-dihydroxy-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.92
> <JCHEM_LOGP>
-3.8153508856666654
> <ALOGPS_LOGS>
-1.94
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
8.839928722362973
> <JCHEM_PKA_STRONGEST_ACIDIC>
5.7639063773538135
> <JCHEM_PKA_STRONGEST_BASIC>
-3.647937490040448
> <JCHEM_POLAR_SURFACE_AREA>
305.98
> <JCHEM_REFRACTIVITY>
159.3699
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.01e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(4-{[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}phenyl)-5,7-dihydroxy-8-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB005457
> <GENERIC_NAME>
Apigenin 6-C-arabinosyl-8-C-glucoside
$$$$