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(2S)-2-(2-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
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ChemBase ID:
169500
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Molecular Formular:
C34H59NO14
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Molecular Mass:
705.83056
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Monoisotopic Mass:
705.39355557
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SMILES and InChIs
SMILES:
C([C@H]([C@H]([C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)C[C@H](CCCCCC[C@@H](O)C[C@H](O)[C@@H](N)C)C)OC(=O)C[C@@H](CC(=O)O)C(=O)O)C)CCC
Canonical SMILES:
CCCC[C@H]([C@H]([C@@H](OC(=O)C[C@@H](C(=O)O)CC(=O)O)C[C@H](CCCCCC[C@H](C[C@@H]([C@@H](N)C)O)O)C)OC(=O)C[C@H](C(=O)O)CC(=O)O)C
InChI:
InChI=1S/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23-,24+,25+,26-,27-,32+/m0/s1
InChIKey:
UXDPXZQHTDAXOZ-FWPUDPCBSA-N
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Cite this record
CBID:169500 http://www.chembase.cn/molecule-169500.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-(2-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
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IUPAC Traditional name
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(2S)-2-(2-{[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-{[(3R)-3,4-dicarboxybutanoyl]oxy}-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy}-2-oxoethyl)butanedioic acid
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Synonyms
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(2R,2'R)-1,2,3-Propanetricarboxylic Acid 1,1'-[(1S,2R)-1-[(2S,9R,11S,12S)-12-Amino-4,9,11-trihydroxy-2-methyltridecyl]-2-[(1R)-1-methylpentyl]-1,2-ethanediyl] Ester
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Fumonisin B2
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.1587622
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H Acceptors
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13
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H Donor
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7
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LogD (pH = 5.5)
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-1.8511224
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LogD (pH = 7.4)
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-6.9022145
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Log P
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0.7195988
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Molar Refractivity
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174.0362 cm3
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Polarizability
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69.95746 Å3
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Polar Surface Area
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268.28 Å2
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Rotatable Bonds
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31
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
Toronto Research Chemicals -
F862755
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A mycotoxin produced by mold associated with corn. Inhibitor of sphingosine N-acyltransferase. Blocks the formation of ceramide from sphingosine. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Monbaliu, S., et al.: J. Agric. Food Chem., 58, 10475 (2010)
- • Klosowski, G., et al.: Biores. Technol., 101, 9723 (2010)
- • Soerensen, L., et al.: Anal. Bioanal. Chem., 398, 1535 (2010)
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PATENTS
PATENTS
PubChem Patent
Google Patent