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Citroside A

CAT: 0926-VEA33044-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-VEA33044-01Size:5 mg
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CAS Number
120330-44-1
Smiles
CC (=O) C=C=C1C (CC (CC1 (C) OC2C (C (C (C (O2) CO) O) O) O) O) (C) C
Molecular Formula
C19H30O8
Molecular Weight
386.4 g/mol
Controlled
No

Chemical Information

Citroside A

Citroside B is a member of allenes and a terpene glycoside. It has a role as a metabolite.

CAS Number120330-44-1
PubChem CID14312562
IUPAC Name4-[(4S,6R)-4-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]but-3-en-2-one
Molecular FormulaC19H30O8
Molecular Weight386.4
XLogP-1.6
Topological Polar Surface Area137
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count27
Formal Charge0
Complexity623
SMILES
CC(=O)C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C19H30O8/c1-10(21)5-6-13-18(2,3)7-11(22)8-19(13,4)27-17-16(25)15(24)14(23)12(9-20)26-17/h5,11-12,14-17,20,22-25H,7-9H2,1-4H3/t6?,11-,12+,14+,15-,16+,17-,19+/m0/s1
InChIKey
XTODSGVDHGMKSN-SIEIHWOKSA-N
Chemical Structure
2D Structure
2D structure of Citroside A
CAS: 120330-44-1
CID: 14312562
Formula: C19H30O8
MW: 386.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight386.4
XLogP3-1.6
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass386.19406791
Monoisotopic Mass386.19406791
Topological Polar Surface Area137 Ų
Heavy Atom Count27
Formal Charge0
Complexity623
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N9046Citroside A
T131127-01Citroside A or B

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