Malabaricone C

CAT: 0926-XM175848-02Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0926-XM175848-02Size:2 mg

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CAS Number

63335-25-1

Smiles

C1=CC (=C (C (=C1) O) C (=O) CCCCCCCCC2=CC (=C (C=C2) O) O) O

Molecular Formula

C21H26O5

Molecular Weight

358.43 g/mol

Controlled

Chemical Information

Malabaricone C

Malabaricone C is a natural product found in Myristica cinnamomea. It has a role as a metabolite.

CAS Number	63335-25-1
PubChem CID	100313
IUPAC Name	1-(2,6-dihydroxyphenyl)-9-(3,4-dihydroxyphenyl)nonan-1-one
Molecular Formula	C21H26O5
Molecular Weight	358.4
XLogP	5.7
Topological Polar Surface Area	98
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Heavy Atom Count	26
Formal Charge	0
Complexity	403

SMILES

C1=CC(=C(C(=C1)O)C(=O)CCCCCCCCC2=CC(=C(C=C2)O)O)O

InChI

InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2

InChIKey

HCOZRFYGIFMIEX-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 63335-25-1

CID: 100313

Formula: C21H26O5

MW: 358.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	358.4
XLogP3	5.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	10
Exact Mass	358.17802393
Monoisotopic Mass	358.17802393
Topological Polar Surface Area	98 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	403
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
XM172958-01	Malabaricone A
XM172957-01	Malabaricone B
CRB1110654-01	AAA-C (AF647) C-Terminal Sortagging
CRB1110653-01	GGG-C (AF647) C-Terminal Sortagging
ZAA26005-01	C-Cyclopentyl-C-phenyl-methylamine hydrochloride
ZCA04871-01	Lancifolin C
FC52284-01	C-390
FBA48927-01	Alisol C
KPC04662-01	Aspidostomide C
KFA24794-01	Trijuganone C