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215871-76-4 molecular structure
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3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2Z,3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid

ChemBase ID: 176708
Molecular Formular: C33H38N4O6
Molecular Mass: 586.67802
Monoisotopic Mass: 586.27913496
SMILES and InChIs

SMILES:
C1(/C(=C\C)/C(=C/c2c(c(c([nH]2)/C=C\2/C(=C(C(=N2)/C=C\2/C(=C(C(=O)N2)CC)C)C)CCC(=O)O)CCC(=O)O)C)/NC1=O)C
Canonical SMILES:
CCC1=C(C)/C(=C/C2=N/C(=C\c3[nH]c(c(c3CCC(=O)O)C)/C=C/3\NC(=O)C(\C3=C/C)C)/C(=C2C)CCC(=O)O)/NC1=O
InChI:
InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14-,28-15-
InChIKey:
INPDFIMLLXXDOQ-ZZEPTHGGSA-N

Cite this record

CBID:176708 http://www.chembase.cn/molecule-176708.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2Z,3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
IUPAC Traditional name
3-(2-{[(2Z)-3-(2-carboxyethyl)-5-{[(2Z)-4-ethyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-4-methylpyrrol-2-ylidene]methyl}-5-{[(2Z,3E)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoic acid
Synonyms
(3E)-18-Ethyl-3-ethylidene-1,2,3,19,22,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-21H-biline-8,12-dipropanoic Acid
(±)-Phycocyanobilin
rac-Phycocyanobilin
CAS Number
215871-76-4
PubChem SID
164232618
PubChem CID
54611329

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC P397650 external link Add to cart
PubChem 54611329 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 54611329 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8558145  H Acceptors
H Donor LogD (pH = 5.5) 0.032794192 
LogD (pH = 7.4) -2.9335146  Log P 0.9512215 
Molar Refractivity 169.5076 cm3 Polarizability 62.058598 Å3
Polar Surface Area 160.95 Å2 Rotatable Bonds 10 
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 - P397650 external link
Phycocyanobilin is an open-chain tetrapyrroles used as chromophores for the plant photoreceptor protein phytochrome.

REFERENCES

REFERENCES

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  • • Li, L., et al.: J. Biol. Chem., 267, 19204 (1992)
  • • Murphy, J., et al.: Photochem. Photobiol., 65, 750 (1992)
  • • Song, P., et al.: Plant Cell Environ., 20, 707 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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