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Revision as of 13:15, 24 November 2011 editBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 423709826 of page Myriocin for the Chem/Drugbox validation project (updated: 'ChEBI', 'StdInChI', 'StdInChIKey', 'CASNo').← Previous edit		Revision as of 13:18, 24 November 2011 edit undoBeetstra (talk \| contribs)Edit filter managers, Administrators172,031 edits Saving copy of the {{chembox}} taken from revid 453516787 of page N-Acetylaspartic_acid for the Chem/Drugbox validation project (updated: 'ChEMBL', 'ChEBI').Next edit →
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	{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}		{{ambox \| text = This page contains a copy of the infobox ({{tl\|chembox}}) taken from revid of page ] with values updated to verified values.}}
	{{~~Chembox~~		{{chembox
			\| Name=''N''-Acetylaspartic acid
	\| Watchedfields = changed
			\| verifiedrevid = 453515752
	\| ImageFile = Myriocin.png
			\| ImageFile = Acetylaspartate.png
	\| ImageName = Myriocin
			\| ImageSize =
	\| IUPACName = 2-Amino-3,4-dihydroxy-2-(hydroxymethyl)-14-oxoicos-6-enoic acid
			\| IUPACName = (2''S'')-2-Acetamidobutanedioic acid
	\| Synonyms = Antibiotic ISP-1; Thermozymocidin
			\| SystematicdName =
			\| OtherNames = Acetylaspartic acid<br>''N''-Acetylaspartic acid<br>''N''-Acetyl-<small>L</small>-aspartate<br>Acetyl-<small>L</small>-aspartic acid<br>''N''-Acetyl-<small>L</small>-aspartic acid
	\| Section1 = {{Chembox Identifiers		\| Section1 = {{Chembox Identifiers
			\| Abbreviations = NAA
	\| InChI = 1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
			\| CASNo_Ref = {{cascite}}
	\| InChIKey1 = ZZIKIHCNFWXKDY-GNTQXERDSA-N
			\| CASNo = 997-55-7
	\| SMILES1 = O=C(O)(N)((O)(O)C/C=C/CCCCCCC(=O)CCCCCC)CO
			\| EINECS = 213-643-9
	\| InChI1 = 1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
			\| ChEMBL = 1162494
	\| CASNo = <!-- blanked - oldvalue: 35891-70-4 -->
	\| PubChem = ~~6438394~~		\| PubChem = 65065
			\| SMILES = CC(=O)N(CC(=O)O)C(=O)O
	\| PubChem_Comment = (6''E'')
			\| ChemSpiderID_Ref = {{chemspidercite\|correct\|chemspider}}
	\| ChEMBL = 55076
			\| ChemSpiderID = 58576
	\| PubChem_Ref = {{Pubchemcite}}
			\| InChI = 1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
	\| PubChem1 = 301119
			\| InChIKey = OTCCIMWXFLJLIA-BYPYZUCNBM
	\| PubChem1_Comment = ()
			\| StdInChI_Ref = {{stdinchicite\|correct\|chemspider}}
	\| PubChem1_Ref = {{Pubchemcite}}
			\| StdInChI = 1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
	\| ChemSpiderID = 4942874
			\| StdInChIKey_Ref = {{stdinchicite\|correct\|chemspider}}
	\| ChemSpiderID_Ref = {{Chemspidercite}}
			\| StdInChIKey = OTCCIMWXFLJLIA-BYPYZUCNSA-N
	\| ChemSpiderID_Comment = (2S,3R,4R,6E)
			\| RTECS = CI9098600
	\| ChemSpiderID3 = 21467337
			\| MeSHName = N-acetylaspartate
	\| ChemSpiderID3_Comment = (3''S'',4''S'',6''E'')
			\| ChEBI_Ref = {{ebicite\|correct\|EBI}}
	\| ChemSpiderID3_Ref = {{Chemspidercite}}
			\| ChEBI = 21547
	\| ChemSpiderID1 = 11654743
			\| KEGG_Ref = {{keggcite\|correct\|kegg}}
	\| ChemSpiderID1_Comment = (6''E'')
			\| KEGG =
	\| ChemSpiderID1_Ref = {{Chemspidercite}}
			\| ATCCode_prefix =
	\| ChemSpiderID2 = 266093
			\| ATCCode_suffix =
	\| ChemSpiderID2_Comment = ()
			\| ATC_Supplemental =}}
	\| ChemSpiderID2_Ref = {{Chemspidercite}}
	\| ChEBI = 582124
	\| UNNumber = 2811
	\| RTECS = JX3890000
	\| SMILES = CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(O)=O
	\| StdInChI = 1S/C21H39NO6/c1-2-3-4-10-13-17(24)14-11-8-6-5-7-9-12-15-18(25)19(26)21(22,16-23)20(27)28/h9,12,18-19,23,25-26H,2-8,10-11,13-16,22H2,1H3,(H,27,28)/b12-9+/t18-,19+,21+/m1/s1
	\| StdInChIKey = ZZIKIHCNFWXKDY-GNTQXERDSA-N
	\| Beilstein = 5113331}}
	\| Section2 = {{Chembox Properties		\| Section2 = {{Chembox Properties
	\| Formula = C<sub>21</sub>H<sub>39</sub>NO<sub>6</sub>		\| Formula = C<sub>6</sub>H<sub>9</sub>NO<sub>5</sub>
	\| MolarMass = ~~401~~.54 g/mol		\| MolarMass =175.139 g/mol
			\| Appearance =
	}}
			\| Density =
			\| MeltingPt = 137-140 °C
			\| Melting_notes =
			\| BoilingPt =
			\| Boiling_notes =
			\| Solubility =
			\| SolubleOther =
			\| Solvent =
			\| pKa =
			\| pKb = }}
			\| Section3 = {{Chembox Structure
			\| CrystalStruct =
			\| Coordination =
			\| MolShape = }}
			\| Section4 = {{Chembox Thermochemistry
			\| DeltaHf =
			\| DeltaHc =
			\| Entropy =
			\| HeatCapacity = }}
			\| Section5 = {{Chembox Pharmacology
			\| AdminRoutes =
			\| Bioavail =
			\| Metabolism =
			\| HalfLife =
			\| ProteinBound =
			\| Excretion =
			\| Legal_status =
			\| Legal_US =
			\| Legal_UK =
			\| Legal_AU =
			\| Legal_CA =
			\| PregCat =
			\| PregCat_AU =
			\| PregCat_US = }}
			\| Section6 = {{Chembox Explosive
			\| ShockSens =
			\| FrictionSens =
			\| ExplosiveV =
			\| REFactor = }}
			\| Section7 = {{Chembox Hazards
			\| EUClass =
			\| EUIndex =
			\| MainHazards =
			\| NFPA-H =
			\| NFPA-F =
			\| NFPA-R =
			\| NFPA-O =
			\| RPhrases =
			\| SPhrases = {{S22}} {{S24/25}}
			\| RSPhrases =
			\| FlashPt =
			\| Autoignition =
			\| ExploLimits =
			\| PEL = }}
			\| Section8 = {{Chembox Related
			\| OtherAnions =
			\| OtherCations =
			\| OtherFunctn =
			\| Function =
			\| OtherCpds = }}
	}}		}}

Revision as of 13:18, 24 November 2011

This page contains a copy of the infobox ({{chembox}}) taken from revid 453516787 of page N-Acetylaspartic_acid with values updated to verified values.

N-Acetylaspartic acid
Names

IUPAC name (2S)-2-Acetamidobutanedioic acid
Other names Acetylaspartic acid N-Acetylaspartic acid N-Acetyl-L-aspartate Acetyl-L-aspartic acid N-Acetyl-L-aspartic acid
Identifiers
CAS Number	997-55-7
3D model (JSmol)	Interactive image
Abbreviations	NAA
ChEBI	CHEBI:21547
ChEMBL	ChEMBL1162494
ChemSpider	58576
EC Number	213-643-9
MeSH	N-acetylaspartate
PubChem CID	65065
RTECS number	CI9098600
InChI InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1Key: OTCCIMWXFLJLIA-BYPYZUCNSA-N InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1Key: OTCCIMWXFLJLIA-BYPYZUCNBM
SMILES CC(=O)N(CC(=O)O)C(=O)O
Properties
Chemical formula	C₆H₉NO₅
Molar mass	175.139 g/mol
Melting point	137-140 °C
Except where otherwise noted, data are given for materials in their standard state (at 25 °C , 100 kPa). Y verify (what is ?) Infobox references

Chemical compound