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English
2-amino-3-carboxymuconic semialdehyde
chemical compound
(Z)-2-amino-3-[(Z)-3-oxoprop-1-enyl]but-2-enedioic acid
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Statements
instance of
type of chemical entity
0 references
subclass of
2-amino-3-carboxymuconic semialdehyde
0 references
aldehydes
0 references
mass
185.032422324
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₇H₇NO₅
2 references
imported from Wikimedia project
English Wikipedia
stated in
PubChem
canonical SMILES
C(=CC(=C(C(=O)O)N)C(=O)O)C=O
1 reference
imported from Wikimedia project
English Wikipedia
isomeric SMILES
C(=C/C(=C(\C(=O)O)/N)/C(=O)O)/C=O
0 references
found in taxon
Homo sapiens
2 references
stated in
Recon 2.2: from reconstruction to model of human metabolism
stated in
A community-driven global reconstruction of human metabolism.
Identifiers
InChI
InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-
1 reference
stated in
PubChem
InChIKey
KACPVQQHDVBVFC-OIFXTYEKSA-N
1 reference
stated in
PubChem
CAS Registry Number
16597-58-3
reason for deprecated rank
applies to other chemical entity
intended subject of deprecated statement
2-amino-3-carboxymuconic semialdehyde
1 reference
imported from Wikimedia project
English Wikipedia
16597-19-6
1 reference
stated in
SciFinder
ChemSpider ID
7822292
1 reference
imported from Wikimedia project
English Wikipedia
PubChem CID
5280673
2 references
imported from Wikimedia project
English Wikipedia
matched by identifier from
InChIKey
InChIKey
KACPVQQHDVBVFC-OIFXTYEKSA-N
Reaxys registry number
10167875
0 references
ChEBI ID
995
mapping relation type
exact match
2 references
stated in
ChEBI release 2021-03-01
matched by identifier from
International Chemical Identifier
InChI
InChI=1S/C7H7NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3H,8H2,(H,10,11)(H,12,13)/b2-1-,5-4-
UniChem compound ID
1070369
1 reference
stated in
UniChem
DSSTox substance ID
DTXSID001027548
1 reference
matched by identifier from
InChIKey
InChIKey
KACPVQQHDVBVFC-OIFXTYEKSA-N
Human Metabolome Database ID
HMDB0001330
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
KACPVQQHDVBVFC-OIFXTYEKSA-N
KEGG ID
C04409
1 reference
imported from Wikimedia project
Japanese Wikipedia
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