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
- 64969
- Core Entity Id
- 111987
- Source Entity Count
- 1
- Preferred Name
- [(2S)-5-Oxotetrahydro-2-Furanyl]Methyl Benzoate
- Name En
- Pubchem Id
- 14018250
- Smiles Canonical
- C1CC(=O)OC1COC(=O)C2=CC=CC=C2
- Molecular Formula
- C12H12O4
- Molecular Weight
- 220.2200
- Inchikey
- HZLYSMGNNYHFQU-JTQLQIEISA-N
- Inchi
- InChI=1S/C12H12O4/c13-11-7-6-10(16-11)8-15-12(14)9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.8000
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 52.6000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
[(2S)-5-Oxotetrahydro-2-Furanyl]Methyl Benzoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
[(2S)-5-Oxotetrahydro-2-Furanyl]Methyl Benzoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT27547
Pub Chem
14018250
Itcmdb Generated
ITX-INGREDIENT-06C02464CB44
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Metabolic ingredients
Version
v2
Suppress
0
Molecule Formula
C12H12O4