Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6730
- Core Entity Id
- 10660
- Source Entity Count
- 1
- Preferred Name
- 5,7-dimethylundecane
- Name En
- Pubchem Id
- 519405
- Smiles Canonical
- CCCCC(C)CC(C)CCCC
- Molecular Formula
- C13H28
- Molecular Weight
- 184.3670
- Inchikey
- AMMTZOCUKBWLJL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H28/c1-5-7-9-12(3)11-13(4)10-8-6-2/h12-13H,5-11H2,1-4H3
- Isomeric Smiles
- CCCCC(C)CC(C)CCCC
- Cas Id
- Ob Score
- 12.7070
- Mol Logp
- 5.0291
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4960
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7- Dimethyl-Undecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5,7-Dimethylundecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7-dimethyl-undecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5,7-dimethyl-undecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7-dimethylundecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,7-dimethylundecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
17312-83-3
Role
alias
Source
HERB_v2
Preferred
No
Name
17312-83-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dimethylundecane
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-Dimethylundecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
AMMTZOCUKBWLJL-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
AMMTZOCUKBWLJL-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229382
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229382
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50334004
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50334004
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000695
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000695
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNDECANE5,7-DIMETHYL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecane, 5,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,7- Dimethyl-Undecane5,7-dimethyl-undecane17312-83-3AMMTZOCUKBWLJL-UHFFFAOYSA-NCHEBI:229382DTXSID50334004LMFA11000695UNDECANE5,7-DIMETHYLUndecane, 5,7-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011325HBIN011326
Tcmid
42564
Tcmsp
MOL009826
Sym Map
SMIT10909SMIT21653
Pub Chem
519405
Tcmbank
TCMBANKIN060808
Etcm Ingredient
5,7-dimethylundecane
Itcmdb Generated
ITX-INGREDIENT-4ABE15114AB1ITX-INGREDIENT-BCA1DF7321F5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H28/c1-5-7-9-12(3)11-13(4)10-8-6-2/h12-13H,5-11H2,1-4H3
Mol Wt
184.3669999999999
Smiles
CCCCC(C)CC(C)CCCC
Mol Log P
5.029100000000005
Version
v1,v2v2
In Ch Ikey
AMMTZOCUKBWLJL-UHFFFAOYSA-N
Ob Score
12.70712.7072039412.707204
Suppress
0
Num Hdonors
0
Drug Likeness
0.496
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)CC(C)CCCC
Molecule Weight
184.41
Canonical Smiles
CCCCC(C)CC(C)CCCC
Herb Alias Names
Undecane, 5,7-dimethyl-17312-83-3UNDECANE5,7-DIMETHYL5,7-Dimethylundecane #DTXSID50334004AMMTZOCUKBWLJL-UHFFFAOYSA-NCHEBI:229382LMFA11000695
Molecular Weight
184.220
Molecular Weight
184.36 g/mol
Molecular Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.496