Lupinalbin B

CAT: 0926-XL161802-03Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-XL161802-03Size:1 mg

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CAS Number

98113-96-3

Synonyms

1,3,8-Trihydroxy-2- (3-methyl-2-buten-1-yl) -11H-benzofuro[2,3-b][1]benzopyran-11-one;5,7,4′-Trihydroxy-6-prenylcoumaronochrome

Molecular Formula

C20H16O6

Molecular Weight

352.34 g/mol

Controlled

Chemical Information

Lupinalbin B

lupinalbin B has been reported in Lupinus luteus, Lupinus albus, and Lotus creticus with data available.

CAS Number	98113-96-3
PubChem CID	14309761
IUPAC Name	1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
Molecular Formula	C20H16O6
Molecular Weight	352.3
XLogP	5.1
Topological Polar Surface Area	100
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	26
Formal Charge	0
Complexity	585

SMILES

CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C4=C(O3)C=C(C=C4)O)O)C

InChI

InChI=1S/C20H16O6/c1-9(2)3-5-11-13(22)8-15-17(18(11)23)19(24)16-12-6-4-10(21)7-14(12)25-20(16)26-15/h3-4,6-8,21-23H,5H2,1-2H3

InChIKey

NOYRXEKDLRHOOL-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 98113-96-3

CID: 14309761

Formula: C20H16O6

MW: 352.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	352.3
XLogP3	5.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	352.09468823
Monoisotopic Mass	352.09468823
Topological Polar Surface Area	100 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	585
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
TN6366	Lupinalbin A