Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6974
- Core Entity Id
- 10932
- Source Entity Count
- 1
- Preferred Name
- 5-hydroxy-4-oxopyran-2-carboxylic acid
- Name En
- Pubchem Id
- 68139
- Smiles Canonical
- C1=C(OC=C(C1=O)O)C(=O)O
- Molecular Formula
- C6H4O5
- Molecular Weight
- 156.0930
- Inchikey
- UUUICOMMFFTCHS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)
- Isomeric Smiles
- C1=C(OC=C(C1=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0436
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-hydroxy-4-oxopyran-2-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-4-oxopyran-2-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-4-oxopyran-2-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Carboxy-5-hydroxy-4-pyrone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Carboxy-5-hydroxy-4-pyrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
499-78-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
499-78-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL177875
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL177875
Role
alias
Source
itcmdb_public
Preferred
No
Name
Comenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Comenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-891-7
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-891-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD03085981
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD03085981
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1171093
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1171093
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Carboxy-5-hydroxy-4-pyrone499-78-54H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-5-Hydroxy-4-oxo-4H-pyran-2-carboxylic acidCHEMBL177875Comenic acidEINECS 207-891-7MFCD03085981SCHEMBL1171093
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011619
Tcmid
37447
Pub Chem
68139
Tcmbank
TCMBANKIN019970
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C6H4O5/c7-3-1-5(6(9)10)11-2-4(3)8/h1-2,8H,(H,9,10)
Mol Wt
156.093
Smiles
C1=C(OC=C(C1=O)O)C(=O)O
Mol Log P
0.04359999999999997
In Ch Ikey
UUUICOMMFFTCHS-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.599
Num Hacceptors
4
Isomeric Smiles
C1=C(OC=C(C1=O)O)C(=O)O
Canonical Smiles
C1=C(OC=C(C1=O)O)C(=O)O
Herb Alias Names
Comenic acid499-78-55-Hydroxy-4-oxo-4H-pyran-2-carboxylic acid4H-Pyran-2-carboxylic acid, 5-hydroxy-4-oxo-2-Carboxy-5-hydroxy-4-pyroneEINECS 207-891-7MFCD03085981CHEMBL177875SCHEMBL1171093
Molecular Weight
156.09 g/mol
Molecular Formula
C6H4O5
Molecular Formula
C6H4O5
Num Rotatable Bonds
1