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12698-55-4 molecular structure
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[(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl)oxy]phosphonic acid

ChemBase ID: 127183
Molecular Formular: C25H45O4P
Molecular Mass: 440.596161
Monoisotopic Mass: 440.30554655
SMILES and InChIs

SMILES:
CC(CCOP(=O)(O)O)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
Canonical SMILES:
CC(CCOP(=O)(O)O)CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
InChI:
InChI=1S/C25H45O4P/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-29-30(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H2,26,27,28)
InChIKey:
GYBNOAFGEKAZTA-UHFFFAOYSA-N

Cite this record

CBID:127183 http://www.chembase.cn/molecule-127183.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl)oxy]phosphonic acid
IUPAC Systematic name
[(3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraen-1-yl)oxy]phosphonic acid
IUPAC Traditional name
dolichol monophosphate
Synonyms
Dolichol monophosphate
CAS Number
12698-55-4
PubChem SID
162221505
PubChem CID
24892715
14030464
CHEBI ID
16214
Chemspider ID
21864805
KEGG ID
C00110
MeSH Name
Dolichol+monophosphate
Wikipedia Title
Dolichol_monophosphate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8000172  H Acceptors
H Donor LogD (pH = 5.5) 5.231218 
LogD (pH = 7.4) 4.5594735  Log P 7.607632 
Molar Refractivity 132.7668 cm3 Polarizability 50.653027 Å3
Polar Surface Area 66.76 Å2 Rotatable Bonds 16 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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