Mrv0541 02241212252D
41 45 0 0 0 0 999 V2000
-3.6241 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 -2.2982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4807 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7662 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 0.1768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7662 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 -1.4732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -1.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6627 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1952 -3.5357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3772 0.1768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0518 1.0018 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2905 -0.3462 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1155 -0.3462 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5280 -1.0607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1155 -1.7752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2905 -1.7752 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8780 -1.0607 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5280 0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3530 -1.0607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5280 -2.4897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3530 0.3682 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8617 -3.5821 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8185 -4.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0217 -4.6195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5724 -3.9276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0915 -3.2865 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.8780 -2.4896 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 -3.8844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7260 -5.3897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7330 -5.1534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6341 -5.9724 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
4 18 1 0 0 0 0
8 19 2 0 0 0 0
16 20 1 0 0 0 0
12 21 1 0 0 0 0
27 17 1 1 0 0 0
22 23 1 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
25 24 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 37 1 6 0 0 0
23 28 1 1 0 0 0
24 29 1 6 0 0 0
25 30 1 1 0 0 0
28 31 1 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 36 1 0 0 0 0
36 37 1 1 0 0 0
35 38 1 6 0 0 0
34 39 1 6 0 0 0
34 40 1 1 0 0 0
40 41 1 0 0 0 0
M END
> <DATABASE_ID>
FDB001541
> <DATABASE_NAME>
foodb
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC(O)=C(O)C=C2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-7-18-20(33)21(34)22(41-25-23(35)26(36,8-28)9-37-25)24(40-18)38-11-4-14(31)19-15(32)6-16(39-17(19)5-11)10-1-2-12(29)13(30)3-10/h1-6,18,20-25,27-31,33-36H,7-9H2/t18-,20-,21+,22-,23+,24-,25+,26-/m1/s1
> <INCHI_KEY>
YSXNEFJASLJGTK-YRCFQSNFSA-N
> <FORMULA>
C26H28O15
> <MOLECULAR_WEIGHT>
580.4915
> <EXACT_MASS>
580.142820226
> <JCHEM_ACCEPTOR_COUNT>
15
> <JCHEM_AVERAGE_POLARIZABILITY>
56.08574575627847
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
9
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxy-4H-chromen-4-one
> <ALOGPS_LOGP>
-0.17
> <JCHEM_LOGP>
-1.1414433413333338
> <ALOGPS_LOGS>
-2.52
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
8.91993637041881
> <JCHEM_PKA_STRONGEST_ACIDIC>
8.2973008561492
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423791405643646
> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994
> <JCHEM_REFRACTIVITY>
133.7094
> <JCHEM_ROTATABLE_BOND_COUNT>
7
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2S,3R,4S,5S,6R)-3-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB001541
> <GENERIC_NAME>
Luteolin 7-(2''-apiosylglucoside)
$$$$