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151533-22-1 molecular structure
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(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid calcium

ChemBase ID: 172284
Molecular Formular: C20H25CaN7O6
Molecular Mass: 499.5338
Monoisotopic Mass: 499.14922254
SMILES and InChIs

SMILES:
c12c([nH]c(nc1=O)N)NC[C@@H](N2C)CNc1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O.[Ca]
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NC[C@H]1CNc2c(N1C)c(=O)nc([nH]2)N.[Ca]
InChI:
InChI=1S/C20H25N7O6.Ca/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29;/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31);/t12-,13-;/m0./s1
InChIKey:
BGJXXVMOQCHQBO-QNTKWALQSA-N

Cite this record

CBID:172284 http://www.chembase.cn/molecule-172284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid calcium
IUPAC Traditional name
5-methyltetrahydrofolate calcium
Synonyms
N-[4-[[[(6S)-2-Amino-3,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl]methyl]amino]benzoyl]-L-glutamic Acid Calcium Salt
N-[4-[[(2-Amino-1,4,5,6,7,8-hexahydro-5-methyl-4-oxo-6-pteridinyl)methyl]amino]benzoyl]-L-glutamic Acid Calcium Salt
Bodyfolin
LMCA
Metafolin
Nutrifolin
Levomefolate Calcium(Also See: M330135)
CAS Number
151533-22-1
PubChem SID
164228194
PubChem CID
9870552

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC L375720 external link Add to cart
PubChem 9870552 external link
Data Source Data ID Price
TRC
L375720 external link Add to cart Please log in.
Data Source Data ID
PubChem 9870552 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.419046  H Acceptors 12 
H Donor LogD (pH = 5.5) -5.4424167 
LogD (pH = 7.4) -8.077267  Log P -2.288805 
Molar Refractivity 126.6813 cm3 Polarizability 43.15752 Å3
Polar Surface Area 198.48 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
>300°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - L375720 external link
The calcium salt of L-5-methyltetrahydrofolic acid which belongs to the group of folate vitamins (Vitamin B9, Folacin). It is a coenzymated form of folic acid and a more bioavailable alternative in dietary supplements.

REFERENCES

REFERENCES

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  • • Prinz-Langhebohi, R.: et al., Br. J. Pharmac., 158, 2014 (2009)
  • • Wright, A. et al.: Brit, J. Nutrit., 103, 724 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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