(-) -Phaselic acid

CAT: 0926-YRA17079Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-YRA17079Size:5 mg

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CAS Number

423170-79-0

Smiles

C1=CC (=C (C=C1C=CC (=O) OC (CC (=O) O) C (=O) O) O) O

Molecular Formula

C13H12O8

Molecular Weight

296.23 g/mol

Controlled

Chemical Information

Phaselic acid, (-)-

Phaselic acid, (-)- has been reported in Liochlaena subulata, Panzerina lanata, and other organisms with data available.

CAS Number	423170-79-0
PubChem CID	92299542
IUPAC Name	(2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
Molecular Formula	C13H12O8
Molecular Weight	296.23
XLogP	0.6
Topological Polar Surface Area	141
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Heavy Atom Count	21
Formal Charge	0
Complexity	430

SMILES

C1=CC(=C(C=C1/C=C/C(=O)O[C@H](CC(=O)O)C(=O)O)O)O

InChI

InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1

InChIKey

PMKQSEYPLQIEAY-XCRNYIDWSA-N

Chemical Structure

2D Structure

CAS: 423170-79-0

CID: 92299542

Formula: C13H12O8

MW: 296.23

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	296.23
XLogP3	0.6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	296.05321734
Monoisotopic Mass	296.05321734
Topological Polar Surface Area	141 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	430
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FR11870-01	Ribonucleic acid free acid
G-3600-01	D-Glucuronic acid, free acid
HXC53910	Acid-PEG2-SS-PEG2-acid
HXC88802-01	(3R) -3-Aminodecanoic acid, trifluoroacetic acid
KKA39305-01	Zamanic acid
KFA74312-01	Myrsinoic acid A
JDA64031-01	Carbamic acid
SAA63616-01	Barbatic acid
QEA47363-01	Rupestonic acid
QCA96772-01	Hydroxysydonic acid

Catalog	Name
MBS5787943	(-)-Phaselic acid
TN5840	(-) -Phaselic acid
OR1071368-01	Acid-apeg6-acid
M2859	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
MBS641082-01	Lipoic Acid (Thioctic Acid, Alpha Lipoic Acid)
O5678	Octanoic acid (Caorylic acid)
300571	Liquidambaric acid (Betulonic acid)
300068	Chicoric acid (Cichoric acid)