Mrv1652301212022283D
28 30 0 0 0 0 999 V2000
4.1461 -1.3947 -2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9690 -0.9752 -2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6067 -1.2336 0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3260 -1.0211 -1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4886 -0.9927 1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2106 -0.7827 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 0.7977 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7262 -0.5672 -1.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 1.0517 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1246 -1.6456 1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 -1.2592 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0872 -0.2120 -1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8126 -0.7633 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 1.4211 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2208 0.0400 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2152 -0.4808 1.4011 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0543 0.6381 0.9549 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6877 1.3136 -0.3107 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7106 0.5678 -1.1678 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6527 0.0018 -0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3882 -2.6699 2.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7343 -0.5171 2.1844 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8284 2.4609 1.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0568 1.6208 1.9745 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8136 1.5830 -1.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4190 -0.5066 -1.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5046 -0.3892 -0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3141 -0.9855 0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
3 5 2 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 11 2 0 0 0 0
5 13 1 0 0 0 0
6 13 2 0 0 0 0
7 12 2 0 0 0 0
7 14 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
13 22 1 0 0 0 0
14 23 1 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 1 0 0 0
18 19 1 0 0 0 0
18 25 1 6 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 6 0 0 0
20 28 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0304725
> <DATABASE_NAME>
hmdb
> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(\C=C/C3=CC=C(O)C=C3)=CC(O)=C2)[C@@H](O)[C@@H](O)[C@@H]1O
> <INCHI_IDENTIFIER>
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1-/t16-,17-,18+,19+,20-/m1/s1
> <INCHI_KEY>
HSTZMXCBWJGKHG-QQZCGJIKSA-N
> <FORMULA>
C20H22O8
> <MOLECULAR_WEIGHT>
390.388
> <EXACT_MASS>
390.131467668
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
50
> <JCHEM_AVERAGE_POLARIZABILITY>
39.29534902958126
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
6
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
1.134322793
> <ALOGPS_LOGS>
-2.71
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
9.720117631170218
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.101978168495853
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343730565
> <JCHEM_POLAR_SURFACE_AREA>
139.84
> <JCHEM_REFRACTIVITY>
99.59989999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.66e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5S,6R)-2-{3-hydroxy-5-[(Z)-2-(4-hydroxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
> <JCHEM_VEBER_RULE>
0
$$$$