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Cis-Tiliroside

CAT: 0013-GTR19183389-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19183389-01Size:1 mg
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Description
Cis-Tiliroside
CAS Number
163956-16-9
Smiles
O[C@H] ([C@@H] (COC (/C=C\c (cc1) ccc1O) =O) O[C@H] ([C@@H]1O) OC2=C (c (cc3) ccc3O) Oc (cc (cc3O) O) c3C2=O) [C@@H]1O
Molecular Formula
C30H26O13
Molecular Weight
594.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Kaempferol-3-Beta-D-(6-O-Cis-P-Coumaroyl)Glucopyranoside

Tribuloside has been reported in Rosa canina, Lamium album, and Dasiphora fruticosa with data available.

CAS Number163956-16-9
PubChem CID10175330
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 (Z)-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-PYFXTMFGSA-N
Chemical Structure
2D Structure
2D structure of Kaempferol-3-Beta-D-(6-O-Cis-P-Coumaroyl)Glucopyranoside
CAS: 163956-16-9
CID: 10175330
Formula: C30H26O13
MW: 594.5
Interactive 3D Structure
Loading 3D structure...
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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