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Crocin

CAT: 0013-GTR19162232-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19162232-01Size:100 mg
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Description
General descriptionA highly unsaturared diterpene dicarboxylic acid ester found in saffron.
CAS Number
42553-65-1
Purity
>98% (HPLC)
Solubility
DMSO: 10 mM
Smiles
C/C (=C\C=C\C=C (\C=C\C=C (\C (=O) O[C@@H]1O[C@@H] ([C@H] ([C@@H] ([C@H]1O) O) O) CO[C@@H]2O[C@@H] ([C@H] ([C@@H] ([C@H]2O) O) O) CO) /C) /C) /C=C/C=C (/C (=O) O[C@@H]3O[C@@H] ([C@H] ([C@@H] ([C@H]3O) O) O) CO[C@@H]4O[C@@H] ([C@H] ([C@@H] ([C@H]4O) O) O) CO) \C
Molecular Formula
C44H64O24
Molecular Weight
976.96
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Crocin

Crocin-1 is a diester that is crocetin in which both of the carboxy groups have been converted to their gentiobiosyl esters. It is one of the water-soluble yellow-red pigments of saffron and is used as a spice for flavouring and colouring food. Note that in India, the term 'Crocin' is also used by GlaxoSmithKline as a brand-name for paracetamol. It has a role as an antioxidant, a plant metabolite, a histological dye and a food colouring. It is a diterpenoid, a diester and a disaccharide derivative. It is functionally related to a gentiobiose and a beta-D-gentiobiosyl crocetin.

CAS Number42553-65-1
PubChem CID5281233
IUPAC Namebis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
Molecular FormulaC44H64O24
Molecular Weight977.0
XLogP-2.5
Topological Polar Surface Area391
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count24
Rotatable Bond Count20
Heavy Atom Count68
Formal Charge0
Complexity1730
SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C
InChI
InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1
InChIKey
SEBIKDIMAPSUBY-RTJKDTQDSA-N
Chemical Structure
2D Structure
2D structure of Crocin
CAS: 42553-65-1
CID: 5281233
Formula: C44H64O24
MW: 977.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight977.0
XLogP3-2.5
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count24
Rotatable Bond Count20
Exact Mass976.37875290
Monoisotopic Mass976.37875290
Topological Polar Surface Area391 Ų
Heavy Atom Count68
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count20
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count7
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
445132-01Crocin
OC09382-01Crocin II
TBW01734Crocin III
TBW00275Crocin I
HY-N9371-01Crocin IV
HY-N0697R-01Crocin (Standard)

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