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Chlorogenic acid-13C6

CAT: 0926-YCC44306Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-YCC44306Size:1 mg
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CAS Number
1323443-06-6
Smiles
C1C (C (C (CC1 (C (=O) O) O) OC (=O) C=CC2=CC (=C (C=C2) O) O) O) O
Molecular Formula
C16H18O9
Molecular Weight
360.26 g/mol
Controlled
No

Chemical Information

Chlorogenic Acid-13C6
CAS Number1323443-06-6
PubChem CID71314736
IUPAC Name(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
Molecular FormulaC16H18O9
Molecular Weight360.26
XLogP-0.4
Topological Polar Surface Area165
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count25
Formal Charge0
Complexity534
SMILES
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/[13C]2=[13CH][13C](=[13C]([13CH]=[13CH]2)O)O)O)O
InChI
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1/i1+1,3+1,5+1,8+1,9+1,10+1
InChIKey
CWVRJTMFETXNAD-WKFUDWLESA-N
Chemical Structure
2D Structure
2D structure of Chlorogenic Acid-13C6
CAS: 1323443-06-6
CID: 71314736
Formula: C16H18O9
MW: 360.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight360.26
XLogP3-0.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass360.11521116
Monoisotopic Mass360.11521116
Topological Polar Surface Area165 Ų
Heavy Atom Count25
Formal Charge0
Complexity534
Isotope Atom Count6
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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