Mrv0541 05061310022D          

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    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
 10  1  2  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0037852

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2C(O)C(O)C(OC3=CC(O)=C4C(=O)C=C(OC4=C3)C3=CC=C(O)C=C3)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O15/c28-8-17-20(33)21(34)23(36)27(40-17)42-25-18(9-29)41-26(24(37)22(25)35)38-12-5-13(31)19-14(32)7-15(39-16(19)6-12)10-1-3-11(30)4-2-10/h1-7,17-18,20-31,33-37H,8-9H2

> <INCHI_KEY>
YONLJLRPNAUKHY-UHFFFAOYSA-N

> <FORMULA>
C27H30O15

> <MOLECULAR_WEIGHT>
594.5181

> <EXACT_MASS>
594.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
58.10539596868989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-1.3322146053333341

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.933224400441443

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.305474723176097

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981386860063827

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999994

> <JCHEM_REFRACTIVITY>
137.47159999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0037852

> <GENERIC_NAME>
Apigenin 7-[galactosyl-(1->4)-mannoside]

$$$$