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Malvin chloride

CAT: 0286-M01520-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0286-M01520-02Size:10 mg
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CAS Number
16727-30-3
Synonyms
Malvidin chloride 3,5-diglucoside; Malvidin-3,5-diglucoside; Malvoside
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD03427303
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride
CAS Number16727-30-3
PubChem CID5319251
IUPAC Name(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol chloride
Molecular FormulaC29H35ClO17
Molecular Weight691.0
Topological Polar Surface Area259
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Heavy Atom Count47
Formal Charge0
Complexity949
SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O.[Cl-]
InChI
InChI=1S/C29H34O17.ClH/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28;/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33);1H/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-;/m1./s1
InChIKey
RHKJIVJBQJXLBY-FTIBDFQESA-N
Chemical Structure
2D Structure
2D structure of 3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium chloride
CAS: 16727-30-3
CID: 5319251
Formula: C29H35ClO17
MW: 691.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight691.0
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Exact Mass690.1562773
Monoisotopic Mass690.1562773
Topological Polar Surface Area259 Ų
Heavy Atom Count47
Formal Charge0
Complexity949
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-228443AMalvin (chloride)
M161533Malvin
454179-01Malvin discontinued. See 294239
189775-01Phenyl Methanesulphonyl Chloride (α-Toluenesulphonyl Chloride; Phenylmethylsulphonyl Chloride)
HY-W012954S-01TMA chloride-d12 (chloride)
3125490Tin chloride (stannous chloride)
3121645Cobalt chloride (Cobaltous chloride)
3121825Cupric chloride (Copper chloride)
sc-279274Lithium chloride-potassium chloride
TRC-B188800-5GPhenylacetyl Chloride(Benzeneacetyl Chloride)

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