Margaritene

CAT: 0926-PCA27110-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-PCA27110-03Size:100 mg

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CAS Number

64271-10-9

Smiles

CC1C (C (C (C (O1) OC2C (C (C (OC2C3=C (C=C (C4=C3OC (=CC4=O) C5=CC=C (C=C5) OC) O) O) CO) O) O) O) O) O

Molecular Formula

C28H32O14

Molecular Weight

592.5 g/mol

Controlled

Chemical Information

acacetin-8-C-neohesperidoside

Acacetin-8-C-neohesperidoside is a flavone C-glycoside that is acacetin substituted by an alpha-rhamnosyl-(12)-beta-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Fortunella japonica and Fortunella margarita. It has a role as a plant metabolite. It is a monomethoxyflavone, a dihydroxyflavone, a disaccharide derivative and a flavone C-glycoside. It is functionally related to a 5,7-dihydroxy-4'-methoxyflavone.

CAS Number	64271-10-9
PubChem CID	70698254
IUPAC Name	8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
Molecular Formula	C28H32O14
Molecular Weight	592.5
XLogP	-0.6
Topological Polar Surface Area	225
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Heavy Atom Count	42
Formal Charge	0
Complexity	970

SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)CO)O)O)O)O)O

InChI

InChI=1S/C28H32O14/c1-10-20(33)22(35)24(37)28(39-10)42-27-23(36)21(34)17(9-29)41-26(27)19-14(31)7-13(30)18-15(32)8-16(40-25(18)19)11-3-5-12(38-2)6-4-11/h3-8,10,17,20-24,26-31,33-37H,9H2,1-2H3/t10-,17+,20-,21+,22+,23-,24+,26-,27+,28-/m0/s1

InChIKey

AOXGLIJSZLOQNZ-WBXLRLGPSA-N

Chemical Structure

2D Structure

CAS: 64271-10-9

CID: 70698254

Formula: C28H32O14

MW: 592.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	592.5
XLogP3	-0.6
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	6
Exact Mass	592.17920569
Monoisotopic Mass	592.17920569
Topological Polar Surface Area	225 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	970
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
GTR19179341	Margaritene

Margaritene

Chemical Information

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