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Procyanidin A5'

CAT: 0804-HY-N11101Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N11101Size:1 Each
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Description
Procyanidin A5' is A dimerized proanthocyanidin type A[1].
CAS Number
111466-30-9
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/procyanidin-a5.html
Solubility
10 mM in DMSO
Smiles
O[C@@H]1[C@@]2(C3=CC(O)=C(C=C3)O)OC4=C(C5=C(C[C@H]([C@@H](C6=CC(O)=C(C=C6)O)O5)O)C(O)=C4)[C@]1([H])C7=C(O)C=C(O)C=C7O2
Molecular Formula
C30H24O12
Molecular Weight
576.50
References & Citations
[1]Kolodziej H, et al. A-type proanthocyanidins from Prunus spinosa[J]. Phytochemistry, 1991, 30 (6) : 2041-2047.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Proanthocyanidin A5'

Proanthocyanidin A5' is a flavonoid oligomer.

CAS Number111466-30-9
PubChem CID9938091
IUPAC Name(1S,5R,6R,13R,21S)-5,13-bis(3,4-dihydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol
Molecular FormulaC30H24O12
Molecular Weight576.5
XLogP2.4
Topological Polar Surface Area210
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Heavy Atom Count42
Formal Charge0
Complexity986
SMILES
C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@H]4[C@@H]([C@@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC(=C(C=C6)O)O)O)O)C7=CC(=C(C=C7)O)O)O
InChI
InChI=1S/C30H24O12/c31-13-7-20(37)24-22(8-13)41-30(12-2-4-16(33)19(36)6-12)29(39)26(24)25-23(42-30)10-17(34)14-9-21(38)27(40-28(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,21,26-27,29,31-39H,9H2/t21-,26+,27-,29+,30-/m1/s1
InChIKey
NSEWTSAADLNHNH-JXCVSLFXSA-N
Chemical Structure
2D Structure
2D structure of Proanthocyanidin A5'
CAS: 111466-30-9
CID: 9938091
Formula: C30H24O12
MW: 576.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.5
XLogP32.4
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count12
Rotatable Bond Count2
Exact Mass576.12677620
Monoisotopic Mass576.12677620
Topological Polar Surface Area210 Ų
Heavy Atom Count42
Formal Charge0
Complexity986
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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