Mrv0541 02271201312D          

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M  CHG  1  21   1
M  END
> <DATABASE_ID>
HMDB0041765

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)C=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=CC2=[O+]1

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O20/c1-46-17-4-11(2-3-14(17)38)29-18(49-33-30(26(43)23(40)20(9-35)52-33)53-32-27(44)24(41)21(10-36)51-32)7-13-15(47-29)5-12(37)6-16(13)48-31-28(45)25(42)22(39)19(8-34)50-31/h2-7,19-28,30-36,39-45H,8-10H2,1H3,(H-,37,38)/p+1/t19-,20-,21-,22-,23-,24+,25+,26+,27-,28-,30-,31-,32+,33-/m1/s1

> <INCHI_KEY>
SAYKPBCLCFGKFE-YHZZWPFKSA-O

> <FORMULA>
C33H41O20

> <MOLECULAR_WEIGHT>
757.6666

> <EXACT_MASS>
757.219118752

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
73.41562114766893

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.53

> <JCHEM_LOGP>
-3.6888000000000023

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.39877030327718

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.661493247385527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648692264801948

> <JCHEM_POLAR_SURFACE_AREA>
320.51

> <JCHEM_REFRACTIVITY>
179.33500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.60e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0041765

> <GENERIC_NAME>
Peonidin 3-sambubioside 5-glucoside

> <SYNONYMS>
Peonidin 3-O-sambubioside 5-O-glucoside

$$$$