Mrv2104 01192315572D          

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    1.0571   -1.6730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.5141   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5041    0.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB002569

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(O)(CC(O)=O)CC(=O)OCC1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C27H28O14/c1-27(37,9-20(31)32)10-21(33)38-11-19-23(34)24(35)25(36)26(41-19)39-14-6-15(29)22-16(30)8-17(40-18(22)7-14)12-2-4-13(28)5-3-12/h2-8,19,23-26,28-29,34-37H,9-11H2,1H3,(H,31,32)/t19?,23-,24+,25?,26-,27?/s2

> <INCHI_KEY>
WWGLAVUKYJELNJ-HYCKFKQSNA-N

> <FORMULA>
C27H28O14

> <MOLECULAR_WEIGHT>
576.507

> <EXACT_MASS>
576.147905582

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012642100333248244

> <JCHEM_AVERAGE_POLARIZABILITY>
54.96697091106644

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-3-methyl-5-oxo-5-{[(3S,4S,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methoxy}pentanoic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.35485092399999973

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.2977593806695324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.753039199472345

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0083920901482806

> <JCHEM_POLAR_SURFACE_AREA>
229.73999999999995

> <JCHEM_REFRACTIVITY>
135.7038

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chamaemeloside

> <JCHEM_VEBER_RULE>
0

$$$$