Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2254
- Core Entity Id
- 5693
- Source Entity Count
- 1
- Preferred Name
- 2-methyl undecanal
- Name En
- Pubchem Id
- 61031
- Smiles Canonical
- CCCCCCCCCC(C)C=O
- Molecular Formula
- C12H24O
- Molecular Weight
- 184.3230
- Inchikey
- NFAVNWJJYQAGNB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCC(C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 3.9621
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.3910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methyl Undecanal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methyl Undecanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyl Undecanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl undecanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methyl undecanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
110-41-8
Role
alias
Source
HERB_v2
Preferred
No
Name
110-41-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylhendecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylhendecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylundecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylundecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
Aldehyde C-12
Role
alias
Source
HERB_v2
Preferred
No
Name
Aldehyde C-12
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aldehyde M.N.A.
Role
alias
Source
HERB_v2
Preferred
No
Name
Aldehyde M.N.A.
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-n-nonylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl-n-nonylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylnonylacetaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylnonylacetaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylnonylacetic aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Methylnonylacetic aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNDECANAL, 2-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNDECANAL, 2-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
110-41-82-Methylhendecanal2-MethylundecanalAldehyde C-12Aldehyde M.N.A.Methyl-n-nonylacetaldehydeMethylnonylacetaldehydeMethylnonylacetic aldehydeUNDECANAL, 2-METHYL-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006103
Npass
NPC69245
Tcmid
36553
Sym Map
SMIT20667
Pub Chem
61031
Tcmbank
TCMBANKIN008560
Itcmdb Generated
ITX-INGREDIENT-72D26F790389
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-12(2)11-13/h11-12H,3-10H2,1-2H3
Mol Wt
184.323
Smiles
CCCCCCCCCC(C)C=O
Mol Log P
3.962100000000003
Version
v2
In Ch Ikey
NFAVNWJJYQAGNB-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.391
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCC(C)C=O
Canonical Smiles
CCCCCCCCCC(C)C=O
Herb Alias Names
2-Methylundecanal110-41-8UNDECANAL, 2-METHYL-MethylnonylacetaldehydeAldehyde M.N.A.Aldehyde C-12Methyl-n-nonylacetaldehyde2-MethylhendecanalMethylnonylacetic aldehyde
Molecular Weight
184.32 g/mol
Molecular Formula
C12H24O
Molecular Formula
C12H24O
Num Rotatable Bonds
9