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6-O-Feruloylsucrose

CAT: 0926-MF11962-01Size: 0.5 mgDry Ice: NoHazardous: No
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CAS Number
137941-45-8
Synonyms
Arillatose B
MDL Number
MFCD18643049
Smiles
COC1=C (C=CC (=C1) /C=C/C (=O) OC[C@@H]2[C@H] ([C@@H] ([C@H] ([C@H] (O2) O[C@]3 ([C@H] ([C@@H] ([C@H] (O3) CO) O) O) CO) O) O) O) O
Molecular Formula
C22H30O14
Molecular Weight
518.47 g/mol
Controlled
No

Chemical Information

Arillatose B

[(2R,3S,4S,5R,6R)-6-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has been reported in Polygala arillata and Veronica pulvinaris with data available.

CAS Number137941-45-8
PubChem CID6325724
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Molecular FormulaC22H30O14
Molecular Weight518.5
XLogP-2
Topological Polar Surface Area225
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Heavy Atom Count36
Formal Charge0
Complexity750
SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O
InChI
InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)25)3-5-15(26)33-8-14-16(27)18(29)19(30)21(34-14)36-22(9-24)20(31)17(28)13(7-23)35-22/h2-6,13-14,16-21,23-25,27-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
InChIKey
XMBZZLUIFFOAHR-YQTDNFGYSA-N
Chemical Structure
2D Structure
2D structure of Arillatose B
CAS: 137941-45-8
CID: 6325724
Formula: C22H30O14
MW: 518.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.5
XLogP3-2
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Exact Mass518.16355563
Monoisotopic Mass518.16355563
Topological Polar Surface Area225 Ų
Heavy Atom Count36
Formal Charge0
Complexity750
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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