Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 12Ingredient: 1Reference: 4Target: 12Links: 30
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31135
- Core Entity Id
- 37792
- Source Entity Count
- 1
- Preferred Name
- Pyr
- Name En
- Pubchem Id
- 1060
- Smiles Canonical
- CC(=O)C(=O)O
- Molecular Formula
- C3H4O3
- Molecular Weight
- 88.0620
- Inchikey
- LCTONWCANYUPML-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
- Isomeric Smiles
- CC(=O)C(=O)O
- Cas Id
- 1892-67-7
- Ob Score
- 54.4616
- Mol Logp
- -0.3400
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
PYR
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pyr
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pyr
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pyr
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyroracemic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pyroracemic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
pyroracemic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
127-17-3
Role
alias
Source
HERB_v2
Preferred
No
Name
127-17-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ketopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ketopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxopropanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxopropanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxopropansaeure
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxopropansaeure
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanoic acid, 2-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Propanoic acid, 2-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyroracemic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pyroracemic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyruvic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Pyruvic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetylformic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetylformic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-ketopropionic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-ketopropionic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Pyroracemic acid127-17-32-Ketopropionic acid2-Oxopropanoic acid2-Oxopropansaeure2-Oxopropionic acidPropanoic acid, 2-oxo-Pyruvic acidacetylformic acidalpha-ketopropionic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
1892-67-7
Hit
C0559
Herb
HBIN041351HBIN041411
Npass
NPC286233NPC89025
Tcmid
182673187032469
Tcmsp
MOL006109
Sym Map
SMIT07779SMIT17390
Tcm Id
23748
Pub Chem
1060
Tcmbank
TCMBANKIN058911
Etcm Ingredient
PYR
Itcmdb Generated
ITX-INGREDIENT-58BA79912CA6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)
Mol Wt
88.06199999999998
Cas Id
1892-67-7
Smiles
CC(=O)C(=O)O
Mol Log P
-0.3400000000000001
Version
v1,v2
In Ch Ikey
LCTONWCANYUPML-UHFFFAOYSA-N
Ob Score
54.4615503354.462
Suppress
0
Num Hdonors
1
Drug Likeness
0.446
Num Hacceptors
2
Isomeric Smiles
CC(=O)C(=O)O
Molecule Weight
88.07
Canonical Smiles
CC(=O)C(=O)O
Herb Alias Names
Pyruvic acid2-Oxopropanoic acid127-17-3acetylformic acidPyroracemic acid2-Oxopropionic acidalpha-ketopropionic acidPropanoic acid, 2-oxo-2-Ketopropionic acid2-Oxopropansaeure
Molecular Weight
88.020
Molecular Weight
88.06 g/mol
Molecular Formula
C3H4O3
Molecular Formula
C3H4O3
Molecular Formula
C3H4O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.005
Quantitative Estimate Of Drug Likeness（Qed）
0.446