Mrv0541 02241201472D
54 59 0 0 1 0 999 V2000
6.4663 -3.3556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4663 -4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1676 -4.5931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9101 -4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9101 -3.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1676 -2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6113 -4.5931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3126 -4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3126 -3.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6113 -2.9431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0551 -4.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7563 -4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7563 -3.3556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0551 -2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1676 -2.1181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7651 -4.5931 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4576 -2.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4576 -4.5931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6113 -5.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3126 -6.3669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.0138 -5.9544 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10.7151 -6.3669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
11.4163 -5.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1176 -6.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3126 -7.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7151 -7.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0138 -5.1294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9426 -6.3669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
13.7676 -6.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9426 -5.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.9426 -7.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5926 -6.3669 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
15.4176 -6.3669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5926 -5.5419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.5926 -7.1919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8613 -6.3669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1601 -5.9544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1088 -7.1506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
17.9338 -7.1506 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
18.1813 -6.3669 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
17.5213 -5.8719 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6138 -7.8106 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3876 -7.8519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.9026 -3.9744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.9026 -4.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6038 -5.2119 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3463 -4.7994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3463 -3.9744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6038 -3.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1301 -5.0469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5838 -4.3869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1301 -3.7269 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6038 -2.7369 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.0652 -2.1182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 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
5 6 1 0 0 0 0
1 6 1 0 0 0 0
4 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
5 10 2 0 0 0 0
8 11 2 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
9 14 2 0 0 0 0
6 15 2 0 0 0 0
2 16 2 0 0 0 0
13 17 1 0 0 0 0
12 18 1 0 0 0 0
7 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
20 25 1 1 0 0 0
22 26 1 1 0 0 0
21 27 1 6 0 0 0
24 28 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
32 33 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
36 37 1 1 0 0 0
33 37 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
36 41 1 0 0 0 0
38 42 1 6 0 0 0
39 43 1 6 0 0 0
44 45 2 0 0 0 0
45 46 1 0 0 0 0
46 47 2 0 0 0 0
47 48 1 0 0 0 0
48 49 2 0 0 0 0
44 49 1 0 0 0 0
47 50 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
48 52 1 0 0 0 0
40 50 1 1 0 0 0
49 53 1 0 0 0 0
54 14 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028318
> <DATABASE_NAME>
foodb
> <SMILES>
CC1=C(C)C(O)=C2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N3C=NC4=C(N)N=CN=C34)C2=C1
> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O16P2/c1-9-3-11-15(18(39)10(9)2)32-17-24(33-27(44)34-25(17)43)35(11)4-12(37)19(40)13(38)5-49-53(45,46)52-54(47,48)50-6-14-20(41)21(42)26(51-14)36-8-31-16-22(28)29-7-30-23(16)36/h3,7-8,12-14,19-21,26,37-42H,4-6H2,1-2H3,(H,45,46)(H,47,48)(H2,28,29,30)(H,34,43,44)/t12-,13+,14+,19-,20+,21+,26+/m0/s1
> <INCHI_KEY>
BJSUUWFQAMLNKU-OKXKTURISA-N
> <FORMULA>
C27H33N9O16P2
> <MOLECULAR_WEIGHT>
801.5491
> <EXACT_MASS>
801.152049077
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_AVERAGE_POLARIZABILITY>
72.30905515329039
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
10
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]({[(2R,3S,4S)-2,3,4-trihydroxy-5-{6-hydroxy-7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentyl]oxy})phosphinic acid
> <ALOGPS_LOGP>
-1.00
> <JCHEM_LOGP>
-5.600852384533415
> <ALOGPS_LOGS>
-2.24
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3
> <JCHEM_PKA>
2.671022951538899
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8574695974702102
> <JCHEM_PKA_STRONGEST_BASIC>
4.99208820120027
> <JCHEM_POLAR_SURFACE_AREA>
376.6499999999999
> <JCHEM_REFRACTIVITY>
179.41170000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.66e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-fad
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028318
> <GENERIC_NAME>
6-Hydroxy flavin adenine dinucleotide
$$$$