Mrv0541 05061306512D          

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    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB010998

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2CC(O)(CC(O)C2OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O12/c1-36-20-11-15(3-7-17(20)28)5-8-22(31)37-21-13-26(35,25(33)34)12-19(30)24(21)38-23(32)9-4-14-2-6-16(27)18(29)10-14/h2-11,19,21,24,27-30,35H,12-13H2,1H3,(H,33,34)/b8-5-,9-4-

> <INCHI_KEY>
SDMADMBVKYOYQN-QWUBYWPLSA-N

> <FORMULA>
C26H26O12

> <MOLECULAR_WEIGHT>
530.4774

> <EXACT_MASS>
530.142426296

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
50.46603623788028

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.3041243726666663

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.122510794009512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.308729954410126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.246879196378373

> <JCHEM_POLAR_SURFACE_AREA>
200.27999999999994

> <JCHEM_REFRACTIVITY>
131.24649999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3-dihydroxy-5-{[(2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}cyclohexane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB010998

> <GENERIC_NAME>
3-Feruloyl-4-caffeoylquinic acid

$$$$