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Hemiphroside B

CAT: 0804-HY-N4056-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N4056-02Size:10 mg
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Description
Hemiphroside B is found in Lagotis integra[1].
CAS Number
165338-28-3
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/hemiphroside-b.html
Solubility
10 mM in DMSO
Smiles
O=C(/C=C/C(C=C1)=CC(O)=C1O)OC(C(O2)CO)C(C(C2OCCC(C=C3)=CC(O)=C3O)O)OC(C(C4O)O)OC(C4O)COC(C)=O
Molecular Formula
C31H38O17
Molecular Weight
682.62
References & Citations
[1]Bi-Xing GAO.Comparation of HPLC fingerprints of Lagotis integra and Lagotis brevituba between different origins. Chinese Traditional and Herbal Drugs. 2020, (24) : 4019-4024.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Hemiphroside B
CAS Number165338-28-3
PubChem CID124222272
IUPAC Name[4-[6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC31H38O17
Molecular Weight682.6
XLogP-1
Topological Polar Surface Area272
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Heavy Atom Count48
Formal Charge0
Complexity1060
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
InChI
InChI=1S/C31H38O17/c1-14(33)44-13-22-24(39)25(40)26(41)31(46-22)48-29-27(42)30(43-9-8-16-3-6-18(35)20(37)11-16)45-21(12-32)28(29)47-23(38)7-4-15-2-5-17(34)19(36)10-15/h2-7,10-11,21-22,24-32,34-37,39-42H,8-9,12-13H2,1H3
InChIKey
MMSLLYRTBSZHLL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hemiphroside B
CAS: 165338-28-3
CID: 124222272
Formula: C31H38O17
MW: 682.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight682.6
XLogP3-1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count17
Rotatable Bond Count14
Exact Mass682.21089974
Monoisotopic Mass682.21089974
Topological Polar Surface Area272 Ų
Heavy Atom Count48
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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