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Safflower-yellow

CAT: 1410-M19467-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1410-M19467-01Size:10 mg
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Description
Safflower yellow is extracted from the flowers of the plant safflower (Carthamus tinctorius) and as the traditional Chinese medicine it has been extensively used for the treatment of cardio cerebrovascular diseases.
CAS Number
36338-96-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
944.8
Molecular Formula
C43H44O24
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Carthamin

Carthamin is a hydroxycinnamic acid.

CAS Number36338-96-2
PubChem CID135565560
IUPAC Name(2Z,6S)-5,6-dihydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3S)-2,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-oxo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-1,4-dien-1-yl]methylidene]cyclohex-4-ene-1,3-dione
Molecular FormulaC43H42O22
Molecular Weight910.8
XLogP-2.5
Topological Polar Surface Area407
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count22
Rotatable Bond Count11
Heavy Atom Count65
Formal Charge0
Complexity2100
SMILES
C1=CC(=CC=C1/C=C/C(=O)C2=C([C@@](C(=C(C2=O)/C=C\3/C(=O)C(=C([C@](C3=O)([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)C(=O)/C=C/C5=CC=C(C=C5)O)O)([C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O
InChI
InChI=1S/C43H42O22/c44-14-24-30(52)32(54)34(56)40(64-24)42(62)36(58)20(28(50)26(38(42)60)22(48)11-5-16-1-7-18(46)8-2-16)13-21-29(51)27(23(49)12-6-17-3-9-19(47)10-4-17)39(61)43(63,37(21)59)41-35(57)33(55)31(53)25(15-45)65-41/h1-13,24-25,30-35,40-41,44-47,52-58,60-63H,14-15H2/b11-5+,12-6+,21-13-/t24-,25-,30-,31-,32+,33+,34-,35-,40-,41-,42+,43-/m1/s1
InChIKey
WLYGSPLCNKYESI-RSUQVHIMSA-N
Chemical Structure
2D Structure
2D structure of Carthamin
CAS: 36338-96-2
CID: 135565560
Formula: C43H42O22
MW: 910.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight910.8
XLogP3-2.5
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count22
Rotatable Bond Count11
Exact Mass910.21677296
Monoisotopic Mass910.21677296
Topological Polar Surface Area407 Ų
Heavy Atom Count65
Formal Charge0
Complexity2100
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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