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
- 68069
- Core Entity Id
- 130718
- Source Entity Count
- 1
- Preferred Name
- 3-hydroxy-3-methylvaleric acid
- Name En
- Pubchem Id
- 538288
- Smiles Canonical
- CCC(C)(CC(=O)O)O
- Molecular Formula
- C6H12O3
- Molecular Weight
- 132.0800
- Inchikey
- KEGHVPSZIWXTPY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H12O3/c1-3-6(2,9)4-5(7)8/h9H,3-4H2,1-2H3,(H,7,8)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.2000
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 57.5000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-hydroxy-3-methylvaleric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Etcm Ingredient
3-hydroxy-3-methylvaleric acid
Itcmdb Generated
ITX-INGREDIENT-9109C0685CA3
Attributes
Merged source attributes and domain-specific metadata.
Molecular Weight
132.080
Molecular Formula
C6H12O3
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.592