Home > Compound List > Compound details
15674-58-5 molecular structure
click picture or here to close

2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol

ChemBase ID: 130052
Molecular Formular: C27H34O16
Molecular Mass: 614.54926
Monoisotopic Mass: 614.18468501
SMILES and InChIs

SMILES:
Oc1c(O)cc(cc1O)C1Oc2cc(O)cc(O)c2CC1OC1OC(C(O)C(O)C1O)COC1C(O)C(C(C(O1)C)O)O
Canonical SMILES:
Oc1cc(O)c2c(c1)OC(C(C2)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1cc(O)c(c(c1)O)O
InChI:
InChI=1S/C27H34O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-5,8,16-18,20-38H,6-7H2,1H3
InChIKey:
PMQKTVVTKAAZHC-UHFFFAOYSA-N

Cite this record

CBID:130052 http://www.chembase.cn/molecule-130052.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol
IUPAC Traditional name
2-{[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl]oxy}-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxane-3,4,5-triol
Synonyms
Delphinidin-3-rutinoside
Delphinidin 3-O-rutinoside
Delphinidin-3-glucorhamnoside
Tulipanin
CAS Number
15674-58-5
PubChem SID
162224337
PubChem CID
71308288
5492231
Wikipedia Title
Tulipanin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.727959  H Acceptors 16 
H Donor 11  LogD (pH = 5.5) -1.0034747 
LogD (pH = 7.4) -1.0231746  Log P -1.0032196 
Molar Refractivity 139.2635 cm3 Polarizability 55.956097 Å3
Polar Surface Area 268.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle