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144-68-3 molecular structure
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(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

ChemBase ID: 130236
Molecular Formular: C40H56O2
Molecular Mass: 568.87144
Monoisotopic Mass: 568.42803103
SMILES and InChIs

SMILES:
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C[C@H](CC1(C)C)O)C)\C)\C)/C)/C
Canonical SMILES:
O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)O)\C)\C)/C)/C)C
InChI:
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36-/m1/s1
InChIKey:
JKQXZKUSFCKOGQ-QAYBQHTQSA-N

Cite this record

CBID:130236 http://www.chembase.cn/molecule-130236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol
(1R)-4-{18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-3-en-1-ol
IUPAC Traditional name
zeaxanthin
(1R)-4-{18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-3,5,5-trimethylcyclohex-3-en-1-ol
Synonyms
β,β-carotene-3,3'-diol
Zeaxanthin
β,β-Carotene-3,3′-diol
Zeaxanthin
β,β-胡萝卜素-3,3′-二醇
玉米黄质
CAS Number
144-68-3
EC Number
205-636-4
MDL Number
MFCD08435940
PubChem SID
162224516
24848797
PubChem CID
5280899
CHEBI ID
27547
Chemspider ID
4444421
Unique Ingredient Identifier
CV0IB81ORO
Wikipedia Title
Zeaxanthin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
14681 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.907213  H Acceptors
H Donor LogD (pH = 5.5) 8.350644 
LogD (pH = 7.4) 8.350644  Log P 8.350644 
Molar Refractivity 194.9508 cm3 Polarizability 71.71594 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
insol. in water expand Show data source
Apperance
orange-red expand Show data source
Melting Point
215.5°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
1 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95.0% (TLC) expand Show data source
Grade
analytical standard expand Show data source
Empirical Formula (Hill Notation)
C40H56O2 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 14681 external link
Biochem/physiol Actions
Carotenoid pigment that contributes to the color of paprika. Zeaxanthin accumulates within the eye retina and is thought to decrease the incidence of macular degeneration.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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