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Tribuloside

CAT: 0127-BUP03133-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03133-02Size:5 mg
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CAS Number
22153-44-2
Synonyms
Tiliroside
Purity
=98%
Smiles
O[C@@H]1[C@@H](COC(=O)\C=C\c2ccc(O)cc2)O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@H]1O

Chemical Information

Tiliroside

Tribuloside is a glycosyloxyflavone that is kaempferol attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has a role as a plant metabolite. It is a trihydroxyflavone, a cinnamate ester, a glycosyloxyflavone and a monosaccharide derivative. It is functionally related to a kaempferol and a trans-4-coumaric acid.

CAS Number22153-44-2
PubChem CID5320686
IUPAC Name[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Molecular FormulaC30H26O13
Molecular Weight594.5
XLogP2.5
Topological Polar Surface Area213
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Heavy Atom Count43
Formal Charge0
Complexity1040
SMILES
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
InChIKey
DVGGLGXQSFURLP-VWMSDXGPSA-N
Chemical Structure
2D Structure
2D structure of Tiliroside
CAS: 22153-44-2
CID: 5320686
Formula: C30H26O13
MW: 594.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight594.5
XLogP32.5
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count13
Rotatable Bond Count8
Exact Mass594.13734088
Monoisotopic Mass594.13734088
Topological Polar Surface Area213 Ų
Heavy Atom Count43
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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