Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 6Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4737
- Core Entity Id
- 8455
- Source Entity Count
- 1
- Preferred Name
- Methional
- Name En
- Pubchem Id
- 18635
- Smiles Canonical
- CSCCC=O
- Molecular Formula
- C4H8OS
- Molecular Weight
- 104.1740
- Inchikey
- CLUWOWRTHNNBBU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
- Isomeric Smiles
- CSCCC=O
- Cas Id
- Ob Score
- 53.6167
- Mol Logp
- 0.9384
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methional
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3-(Methylthio)propanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-(methylthio)propanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(methylthio)propanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methional
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methional
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methional
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-(METHYLTHIO)PROPANAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Methylmercapto)propionaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Methylmercapto)propionaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Methylthio)propionaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Methylthio)propionaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylsulfanylpropanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methylsulfanylpropanal
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methylthiopropanal
Role
alias
Source
HERB_v2
Preferred
No
Name
3268-49-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3268-49-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Thiapentanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Thiapentanal
Role
alias
Source
HERB_v2
Preferred
No
Name
Methional
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methional
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanal, 3-(methylthio)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanal, 3-(methylthio)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-(Methylthio)propanal3-(Methylmercapto)propionaldehyde3-(Methylthio)propionaldehyde3-methylsulfanylpropanal3-methylthiopropanal3268-49-34-ThiapentanalPropanal, 3-(methylthio)-
Cross References
Trusted external identifiers retained for this final record.
Cas
3268-49-3
Herb
HBIN008969HBIN034826
Npass
NPC162547NPC235432
Tcmid
3280533060
Tcmsp
MOL003089
Sym Map
SMIT05223
Pub Chem
18635
Tcmbank
TCMBANKIN061941
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3
Mol Wt
104.174
Smiles
CSCCC=O
Mol Log P
0.9383999999999999
Version
v1,v2
In Ch Ikey
CLUWOWRTHNNBBU-UHFFFAOYSA-N
Ob Score
53.6166900653.617
Suppress
0
Num Hdonors
0
Drug Likeness
0.391
Num Hacceptors
2
Isomeric Smiles
CSCCC=O
Molecule Weight
104.19
Canonical Smiles
CSCCC=O
Herb Alias Names
3-(Methylthio)propionaldehydeMethional3268-49-3Propanal, 3-(methylthio)-3-methylsulfanylpropanal4-Thiapentanal3-(Methylsulfanyl)propanal3-(Methylmercapto)propionaldehyde3-methylthiopropanal
Molecular Weight
104.17 g/mol
Molecular Formula
C4H8OS
Molecular Formula
C4H8OS
Num Rotatable Bonds
3