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20315-25-7 molecular structure
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(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

ChemBase ID: 157296
Molecular Formular: C30H26O12
Molecular Mass: 578.52024
Monoisotopic Mass: 578.14242627
SMILES and InChIs

SMILES:
c1cc(c(cc1[C@@H]1[C@H](Cc2c(cc(c(c2O1)[C@H]1c2c(cc(cc2O[C@@H]([C@@H]1O)c1ccc(c(c1)O)O)O)O)O)O)O)O)O
Canonical SMILES:
Oc1cc(O)c2c(c1)O[C@@H]([C@@H]([C@H]2c1c(O)cc(c2c1O[C@@H]([C@H](C2)O)c1ccc(c(c1)O)O)O)O)c1ccc(c(c1)O)O
InChI:
InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
InChIKey:
XFZJEEAOWLFHDH-UKWJTHFESA-N

Cite this record

CBID:157296 http://www.chembase.cn/molecule-157296.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
IUPAC Traditional name
procyanidin B1
Synonyms
cis,trans′′-4,8′′-Bi-(3,3′,4′,5,7-Pentahydroxyflavane)
Procyanidin B1
顺式,反式′′-4,8′′-二-(3,3′,4′,5,7-五羟基黄烷)
原花青素 B1
CAS Number
20315-25-7
MDL Number
MFCD01861512
PubChem SID
24851692
162251433
PubChem CID
11250133

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
19542 external link Add to cart Please log in.
Data Source Data ID
PubChem 11250133 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.693249  H Acceptors 12 
H Donor 10  LogD (pH = 5.5) 3.1154685 
LogD (pH = 7.4) 3.093928  Log P 3.115745 
Molar Refractivity 146.508 cm3 Polarizability 56.124237 Å3
Polar Surface Area 220.76 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (HPLC) expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C30H26O12 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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