Mrv1652309272007312D
43 47 0 0 0 0 999 V2000
9998.584710000.5269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.1557 9999.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.7309 9999.6982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9994.304110002.1831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.728310003.4207 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.0115 9997.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.7262 9997.8598 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.4399 9997.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.1556 9997.8598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.8671 9997.4463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.7258 9999.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10001.4399 9996.6213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.1557 9999.0963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9997.1557 9997.4442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.5826 9996.6192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9995.731010002.1797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.016410001.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.016410000.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9995.730910000.5297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.013610003.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.299210003.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.584610003.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.584610002.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.299110001.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.013710002.1832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.157110002.1796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9996.442610001.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.442610000.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.157110000.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.871610000.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9997.871610001.7671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.5840 9999.0957 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.8695 9998.6832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9997.8695 9997.8581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.5840 9997.4457 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.2985 9997.8581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.2985 9998.6832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10005.0117 9998.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.2972 9999.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.5827 9998.6845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.5826 9997.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.2971 9997.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10005.0117 9997.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 10 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
19 3 1 0 0 0 0
17 4 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 20 1 0 0 0 0
20 5 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
1 30 1 0 0 0 0
31 23 1 0 0 0 0
29 2 2 0 0 0 0
27 16 2 0 0 0 0
19 28 2 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
32 37 1 0 0 0 0
36 37 1 0 0 0 0
32 1 1 6 0 0 0
36 6 1 6 0 0 0
35 15 1 1 0 0 0
34 14 1 6 0 0 0
33 13 1 1 0 0 0
38 39 2 0 0 0 0
39 40 1 0 0 0 0
40 41 2 0 0 0 0
41 42 1 0 0 0 0
42 43 2 0 0 0 0
43 38 1 0 0 0 0
10 41 1 0 0 0 0
38 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB007335
> <DATABASE_NAME>
foodb
> <SMILES>
O[C@@H]1[C@@H](COC(=O)\C=C\C2=CC=C(O)C=C2)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
> <INCHI_KEY>
DVGGLGXQSFURLP-VWMSDXGPSA-N
> <FORMULA>
C30H26O13
> <MOLECULAR_WEIGHT>
594.5196
> <EXACT_MASS>
594.137340918
> <JCHEM_ACCEPTOR_COUNT>
12
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
58.64808765628369
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
7
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <ALOGPS_LOGP>
2.97
> <JCHEM_LOGP>
2.8890554219999984
> <ALOGPS_LOGS>
-3.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
7.857451133117486
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.37193983825224
> <JCHEM_PKA_STRONGEST_BASIC>
-3.649110339111198
> <JCHEM_POLAR_SURFACE_AREA>
212.66999999999996
> <JCHEM_REFRACTIVITY>
148.8431999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.78e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB007335
> <GENERIC_NAME>
Kaempferol 3-(p-coumaroyl-glucoside)
$$$$