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15265-26-6 molecular structure
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(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(4-hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenoxy}oxane-2-carboxylic acid

ChemBase ID: 132523
Molecular Formular: C26H22O10
Molecular Mass: 494.44688
Monoisotopic Mass: 494.1212969
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)OC2(c1ccc(cc1)O)c1ccc(cc1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
Canonical SMILES:
Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C26H22O10/c27-15-9-5-13(6-10-15)26(18-4-2-1-3-17(18)24(33)36-26)14-7-11-16(12-8-14)34-25-21(30)19(28)20(29)22(35-25)23(31)32/h1-12,19-22,25,27-30H,(H,31,32)/t19-,20-,21+,22-,25+,26?/m0/s1
InChIKey:
FXJYOZKDDSONLX-XADSOVDISA-N

Cite this record

CBID:132523 http://www.chembase.cn/molecule-132523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(4-hydroxyphenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]phenoxy}oxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy}oxane-2-carboxylic acid
Synonyms
Phenolphthalein β-D-glucosiduronic acid
Phenolphthalein mono-β-D-glucosiduronic acid
Phenolphthalein-mono-β-glucuronic acid from rabbit urine
Phenolphthalein β-D-glucuronide
酚酞葡糖醛酸
苯酚 β-D-葡萄糖醛酸
CAS Number
15265-26-6
MDL Number
MFCD00135881
Beilstein Number
68526
PubChem SID
24898108
162226800
PubChem CID
3032634

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P0501 external link Add to cart Please log in.
Data Source Data ID
PubChem 3032634 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1979644  H Acceptors
H Donor LogD (pH = 5.5) 0.12625562 
LogD (pH = 7.4) -1.0440563  Log P 2.4055078 
Molar Refractivity 123.0491 cm3 Polarizability 47.98504 Å3
Polar Surface Area 162.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Biological Source
from rabbit urine expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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