Mrv0541 02241212172D          

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   -0.0516    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.3000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    0.6629    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8063    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6306   -0.2145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.7122    5.2230    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  2  0  0  0  0
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  4 27  1  0  0  0  0
 28 29  2  0  0  0  0
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 31 34  1  0  0  0  0
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 36 38  2  0  0  0  0
 26 37  1  0  0  0  0
 29 39  1  0  0  0  0
 28 40  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
CHEM023829

> <DATABASE_NAME>
chemdb

> <SMILES>
O[C@H]1[C@H](COC(=O)\C=C\C2=CC(O)=C(O)C=C2)O[C@@H](OC2=CC(O)=CC3=C2C=CC(=[O+]3)C2=CC=C(O)C=C2)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O11/c30-17-5-3-16(4-6-17)22-9-7-19-23(38-22)12-18(31)13-24(19)39-29-28(36)27(35)25(40-29)14-37-26(34)10-2-15-1-8-20(32)21(33)11-15/h1-13,25,27-29,35-36H,14H2,(H3-,30,31,32,33,34)/p+1/t25-,27-,28+,29+/m0/s1

> <INCHI_KEY>
BBZCRSFPHPHYKT-ANHREMPLSA-O

> <FORMULA>
C29H25O11

> <MOLECULAR_WEIGHT>
549.5022

> <EXACT_MASS>
549.139686642

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
55.98315905529735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,3R,4R,5S)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
4.7576

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.458595049473091

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.841584862351974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6803150134013283

> <JCHEM_POLAR_SURFACE_AREA>
179.28

> <JCHEM_REFRACTIVITY>
149.86270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,3R,4R,5S)-5-({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]oxy}-7-hydroxy-2-(4-hydroxyphenyl)-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
Apigeninidin 5-(5''-caffeylarabinoside)

> <CAS>
131400-98-1

$$$$