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863180-05-6 molecular structure
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1-(2-{[2,3-bis(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)-2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]pyridin-1-ium

ChemBase ID: 158799
Molecular Formular: C77H124NO8P
Molecular Mass: 1222.784121
Monoisotopic Mass: 1221.90645656
SMILES and InChIs

SMILES:
C1CCC(=C(C1(C)C)/C=C/C(=C/C=C/c1cc([n+](cc1)CCOP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C)/C)C
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCC[n+]1ccc(cc1/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)[O-])COC(=O)CCCCCCCCCCCCCCC
InChI:
InChI=1S/C77H124NO8P/c1-12-14-16-18-20-22-24-26-28-30-32-34-36-48-74(79)83-62-71(86-75(80)49-37-35-33-31-29-27-25-23-21-19-17-15-13-2)63-85-87(81,82)84-59-58-78-57-54-69(47-39-43-65(4)51-53-73-68(7)46-41-56-77(73,10)11)61-70(78)60-66(5)44-38-42-64(3)50-52-72-67(6)45-40-55-76(72,8)9/h38-39,42-44,47,50-54,57,60-61,71H,12-37,40-41,45-46,48-49,55-56,58-59,62-63H2,1-11H3/b44-38+,47-39+,52-50+,53-51+,64-42+,65-43+,66-60+
InChIKey:
ZVFLDVACRJJJLS-IESNROCXSA-N

Cite this record

CBID:158799 http://www.chembase.cn/molecule-158799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-{[2,3-bis(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)-2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]pyridin-1-ium
IUPAC Traditional name
1-(2-{[2,3-bis(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)-2-[(1E,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohex-1-en-1-yl)octa-1,3,5,7-tetraen-1-yl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethylcyclohex-1-en-1-yl)hexa-1,3,5-trien-1-yl]pyridin-1-ium
Synonyms
2-[(1E,3E,5E,7E)-2,6-Dimethyl-8-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5,7-octatetraen-1-yl]-1-[4-hydroxy-4-oxido-10-oxo-7-[(1-oxohexadecyl)oxy]-3,5,9-trioxa-4-phosphapentacos-1-yl]-4-[(1E,3E,5E)-4-methyl-6-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3,5-hexatrien-1-yl]pyridinium
DP-A2-PE
A2-PE
CAS Number
863180-05-6
PubChem SID
162252934
PubChem CID
71312689

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A101000 external link Add to cart
PubChem 71312689 external link
Data Source Data ID Price
TRC
A101000 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312689 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8605561  H Acceptors
H Donor LogD (pH = 5.5) 17.156643 
LogD (pH = 7.4) 17.155268  Log P 18.331648 
Molar Refractivity 375.5931 cm3 Polarizability 145.3748 Å3
Polar Surface Area 115.07 Å2 Rotatable Bonds 49 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A101000 external link
A2-PE is a pigment that forms as a byproduct of the visual cycle in vertebrates, which accumulates in retinal pigment epithelial cells over time leading to decline in cellular function.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Liu, J., et al.: J. Biol Chem., 38, 29354 (2000)
  • • McMahon, A., et al.: Mol. Vision, 13, 258 (2000)
  • • Kim, S., et al.: Exper. Eye Res., 82, 828 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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