Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 4Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26143
- Core Entity Id
- 32248
- Source Entity Count
- 1
- Preferred Name
- Methyl acetoacetate
- Name En
- Pubchem Id
- 7757
- Smiles Canonical
- CC(=O)CC(=O)OC
- Molecular Formula
- C5H8O3
- Molecular Weight
- 116.1160
- Inchikey
- WRQNANDWMGAFTP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
- Isomeric Smiles
- CC(=O)CC(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 0.1385
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl Acetoacetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl Acetoacetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl acetoacetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl acetoacetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl acetoacetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
105-45-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
105-45-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxobutanoic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Oxobutanoic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoacetic acid methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetoacetic acid methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Butanoic acid, 3-oxo-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butanoic acid, 3-oxo-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-oxobutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-oxobutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-oxobutyrate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-oxobutyrate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl acetylacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl acetylacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl acetylacetonate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl acetylacetonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylacetoacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylacetoacetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
105-45-33-Oxobutanoic acid methyl esterAcetoacetic acid methyl esterButanoic acid, 3-oxo-, methyl esterMethyl 3-oxobutanoateMethyl 3-oxobutyrateMethyl acetylacetateMethyl acetylacetonateMethylacetoacetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035076
Npass
NPC302611
Tcmid
33614
Sym Map
SMIT25363
Pub Chem
7757
Tcmbank
TCMBANKIN016209
Itcmdb Generated
ITX-INGREDIENT-17EB9C9305AC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
Mol Wt
116.116
Smiles
CC(=O)CC(=O)OC
Mol Log P
0.1385
Version
v2
In Ch Ikey
WRQNANDWMGAFTP-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.38
Num Hacceptors
3
Isomeric Smiles
CC(=O)CC(=O)OC
Canonical Smiles
CC(=O)CC(=O)OC
Herb Alias Names
Methyl 3-oxobutanoate105-45-3MethylacetoacetateAcetoacetic acid methyl esterMethyl acetylacetateMethyl 3-oxobutyrateButanoic acid, 3-oxo-, methyl esterMethyl acetylacetonate3-Oxobutanoic acid methyl ester
Molecular Weight
116.11 g/mol
Molecular Formula
C5H8O3
Molecular Formula
C5H8O3
Num Rotatable Bonds
2