Mrv0541 02241221052D          

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M  END
> <DATABASE_ID>
FDB001558

> <DATABASE_NAME>
foodb

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)=C2OC(=CC(=O)C2=C1O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1

> <INCHI_KEY>
XBGYTZHKGMCEGE-VYUBKLCTSA-N

> <FORMULA>
C26H28O15

> <MOLECULAR_WEIGHT>
580.4915

> <EXACT_MASS>
580.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
55.356325678603504

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.75

> <JCHEM_LOGP>
-2.4811830560000003

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.465580290520894

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.763524865205673

> <JCHEM_PKA_STRONGEST_BASIC>
-3.644730893437341

> <JCHEM_POLAR_SURFACE_AREA>
267.28999999999996

> <JCHEM_REFRACTIVITY>
135.16890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carlinoside

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001558

> <GENERIC_NAME>
Carlinoside

$$$$