Jimenezin

CAT: 0931-T32290-03Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0931-T32290-03Size:100 mg

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CAS Number

204185-17-1

Target

Others

Related Pathways

Others

Bioactivity

Jimenezin is a type of annonaceous acetogenin. As waxy derivatives of fatty acids (usually C32 or C34), annonaceous acetogenins contain a terminal carboxylic acid and a 2-propanol unit at the C-2 position to form a methyl- substituted alpha, beta-unsaturated-gamma-lactone. One of their structural features is tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group (s) at the center of a long hydrocarbon chain. Jimenezin is a very weakly acidic compound (based on its pKa) and appears practically insoluble (in water) . Jimenezin exists in alcoholic beverages and fruits. It can be used as a potential biomarker during the consumption of these food products. Jimenezin exists in alcoholic beverages and it is a constituent of the seeds of Rollinia mucosa (biriba) .

Smiles

[C@H](CCCCCCCCCC[C@H](CC=1C(=O)O[C@@H](C)C1)O)(O)[C@@]2(O[C@@](CC2)([C@]3(O[C@@H](CCCCCCCCCC)[C@H](O)CC3)[H])[H])[H]

Molecular Formula

C37H66O7

Molecular Weight

622.92

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

(5S)-3-((2R,13R)-13-((2R,5S)-5-((2S,5R,6S)-6-Decyltetrahydro-5-hydroxy-2H-pyran-2-yl)tetrahydro-2-furanyl)-2,13-dihydroxytridecyl)-5-methyl-2(5H)-furanone

Jimenezin has been reported in Annona mucosa with data available.

CAS Number	204185-17-1
PubChem CID	11146564
IUPAC Name	(2S)-4-[(2R,13R)-13-[(2R,5S)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
Molecular Formula	C37H66O7
Molecular Weight	622.9
XLogP	9.7
Topological Polar Surface Area	105
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	24
Heavy Atom Count	44
Formal Charge	0
Complexity	801

SMILES

CCCCCCCCCC[C@H]1[C@@H](CC[C@H](O1)[C@@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O

InChI

InChI=1S/C37H66O7/c1-3-4-5-6-7-12-15-18-21-33-32(40)22-23-35(43-33)36-25-24-34(44-36)31(39)20-17-14-11-9-8-10-13-16-19-30(38)27-29-26-28(2)42-37(29)41/h26,28,30-36,38-40H,3-25,27H2,1-2H3/t28-,30+,31+,32+,33-,34+,35-,36-/m0/s1

InChIKey

MAHVNJPZHYFHHE-UPZJHRJMSA-N

Chemical Structure

2D Structure

CAS: 204185-17-1

CID: 11146564

Formula: C37H66O7

MW: 622.9

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	622.9
XLogP3	9.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	24
Exact Mass	622.48085444
Monoisotopic Mass	622.48085444
Topological Polar Surface Area	105 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	801
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
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
GTR19194203-01	Jimenezin

Jimenezin

Chemical Information

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