Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4671
- Core Entity Id
- 8382
- Source Entity Count
- 1
- Preferred Name
- 3-methyl-4-oxo-pentanoic acid
- Name En
- Pubchem Id
- 246523
- Smiles Canonical
- CC(CC(=O)O)C(=O)C
- Molecular Formula
- C6H10O3
- Molecular Weight
- 130.1430
- Inchikey
- NFIWUVRBASXMGK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)
- Isomeric Smiles
- CC(CC(=O)O)C(=O)C
- Cas Id
- 6628-79-1
- Ob Score
- 52.5085
- Mol Logp
- 0.6862
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methyl-4-Oxo-Pentanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-Methyl-4-Oxo-Pentanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-methyl-4-oxo-pentanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-4-oxo-pentanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methyl-4-oxo-pentanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methyl-4-oxo-pentanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-Acetyl-n-butyric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Acetyl-n-butyric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Acetylbutyric Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Acetylbutyric Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-4-oxopentanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-4-oxopentanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyllevulinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyllevulinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6628-79-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6628-79-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
?-Methyllevulinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
?-Methyllevulinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00143691
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00143691
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC59715
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC59715
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentanoic acid, 3-methyl-4-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentanoic acid, 3-methyl-4-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Methyllevulinic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Methyllevulinic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-Acetyl-n-butyric acid3-Acetylbutyric Acid3-Methyl-4-oxopentanoic acid3-Methyllevulinic acid6628-79-1?-Methyllevulinic acidMFCD00143691NSC59715Pentanoic acid, 3-methyl-4-oxo-beta-Methyllevulinic Acid
Cross References
Trusted external identifiers retained for this final record.
Cas
6628-79-1
Herb
HBIN008890
Tcmsp
MOL008677
Sym Map
SMIT09919
Pub Chem
246523
Tcmbank
TCMBANKIN004756
Etcm Ingredient
3-methyl-4-oxo-pentanoic acid
Itcmdb Generated
ITX-INGREDIENT-AC4DBA4097BF
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H10O3/c1-4(5(2)7)3-6(8)9/h4H,3H2,1-2H3,(H,8,9)
Mol Wt
130.143
Cas Id
6628-79-1
Smiles
CC(CC(=O)O)C(=O)C
Mol Log P
0.6861999999999999
Version
v1,v2
In Ch Ikey
NFIWUVRBASXMGK-UHFFFAOYSA-N
Ob Score
52.508546952.50854752.509
Suppress
0
Num Hdonors
1
Drug Likeness
0.611
Num Hacceptors
2
Isomeric Smiles
CC(CC(=O)O)C(=O)C
Molecule Weight
130.16
Canonical Smiles
CC(CC(=O)O)C(=O)C
Herb Alias Names
beta-Methyllevulinic Acid6628-79-13-Methyl-4-oxopentanoic acidPentanoic acid, 3-methyl-4-oxo-3-Acetylbutyric Acid3-Acetyl-n-butyric acidNSC59715MFCD00143691?-Methyllevulinic acid3-Methyllevulinic acid
Molecular Weight
130.060
Molecular Weight
130.14
Molecular Formula
C6H10O3
Molecular Formula
C6H10O3
Molecular Formula
C6H10O3
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.611