Mrv0541 02241209292D          

 55 60  0  0  0  0            999 V2000
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 51 52  2  0  0  0  0
  1 54  1  0  0  0  0
 29 55  1  6  0  0  0
 24 23  1  1  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
HMDB0038092

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=[O+]C2=C(C=C1O[C@@H]1O[C@H](COC(=O)\C=C\C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]1O)C(O[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1C)=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O17/c1-17-31(44)32(45)28(15-39)54-37(17)52-25-13-21(41)12-24-22(25)14-27(36(51-24)19-6-9-23(42)26(11-19)49-2)53-38-35(48)34(47)33(46)29(55-38)16-50-30(43)10-5-18-3-7-20(40)8-4-18/h3-14,17,28-29,31-35,37-39,44-48H,15-16H2,1-2H3,(H2-,40,41,42,43)/p+1/t17?,28?,29-,31-,32-,33-,34+,35-,37-,38-/m1/s1

> <INCHI_KEY>
UYFNRLODXGXIBD-VEMHFVEPSA-O

> <FORMULA>
C38H41O17

> <MOLECULAR_WEIGHT>
769.7219

> <EXACT_MASS>
769.234374886

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
76.98549626278424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-{[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.491299999999999

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.358345377172359

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6626386300682885

> <JCHEM_PKA_STRONGEST_BASIC>
-3.356036606292041

> <JCHEM_POLAR_SURFACE_AREA>
267.65999999999997

> <JCHEM_REFRACTIVITY>
197.5453

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy}-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}-1λ⁴-chromen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0038092

> <GENERIC_NAME>
Peonidin 3-(6''-p-coumaroyl-glucoside) 5-glucoside

> <SYNONYMS>
3,4',5,7-Tetrahydroxy-3'-methoxyflavylium(1+); 3-O-[4-Hydroxycinnamoyl-(->6)-b-D-glucopyranoside], 5-O-b-D-glucopyranoside; Peonidin 3-(6''-p-coumarylglucoside)-5-glucoside

$$$$