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
- 8049
- Core Entity Id
- 12119
- Source Entity Count
- 1
- Preferred Name
- 7,11-hexadecadienal
- Name En
- Pubchem Id
- 5364460
- Smiles Canonical
- CCCCC=CCCC=CCCCCCC=O
- Molecular Formula
- C16H28O
- Molecular Weight
- 236.3990
- Inchikey
- PNIJIQLUXSITRW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3
- Isomeric Smiles
- CCCCC=CCCC=CCCCCCC=O
- Cas Id
- 96883-54-4
- Ob Score
- 40.2328
- Mol Logp
- 5.2186
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,11-Hexadecadienal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7,11-Hexadecadienal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,11-Hexadecadienal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,11-Hexadecadienal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,11-hexadecadienal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
7,11-hexadecadienal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(Z,E)-7,11-Hexadecadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z,E)-7,11-Hexadecadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,11-Hexadecadienal, (7Z,11Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7,11-Hexadecadienal, (7Z,11Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,a11-aHexadecadienal
Role
alias
Source
HERB_v2
Preferred
No
Name
7,a11-aHexadecadienal
Role
alias
Source
itcmdb_public
Preferred
No
Name
7Z11E-16CHO
Role
alias
Source
HERB_v2
Preferred
No
Name
7Z11E-16CHO
Role
alias
Source
itcmdb_public
Preferred
No
Name
7Z11Z-16CHO
Role
alias
Source
HERB_v2
Preferred
No
Name
7Z11Z-16CHO
Role
alias
Source
itcmdb_public
Preferred
No
Name
849947-71-3
Role
alias
Source
HERB_v2
Preferred
No
Name
849947-71-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
96883-54-4
Role
alias
Source
HERB_v2
Preferred
No
Name
96883-54-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901016322
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901016322
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEXADECA-7,11-DIENAL
Role
alias
Source
HERB_v2
Preferred
No
Name
HEXADECA-7,11-DIENAL
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z,E)-7,11-Hexadecadienal7,11-Hexadecadienal, (7Z,11Z)-7,a11-aHexadecadienal7Z11E-16CHO7Z11Z-16CHO849947-71-396883-54-4DTXSID901016322HEXADECA-7,11-DIENAL
Cross References
Trusted external identifiers retained for this final record.
Cas
96883-54-4
Herb
HBIN012866
Tcmsp
MOL011664
Sym Map
SMIT12535
Pub Chem
5364460543335
Tcmbank
TCMBANKIN032623
Etcm Ingredient
7,11-Hexadecadienal
Itcmdb Generated
ITX-INGREDIENT-1CF6B342B499
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,9-10,16H,2-4,7-8,11-15H2,1H3
Mol Wt
236.3989999999999
Cas Id
96883-54-4
Smiles
CCCCC=CCCC=CCCCCCC=O
Mol Log P
5.218600000000005
Version
v1,v2
In Ch Ikey
PNIJIQLUXSITRW-UHFFFAOYSA-N
Ob Score
40.23277640.2327760740.233
Suppress
0
Num Hdonors
0
Drug Likeness
0.258
Num Hacceptors
1
Isomeric Smiles
CCCCC=CCCC=CCCCCCC=O
Molecule Weight
236.44
Canonical Smiles
CCCCC=CCCC=CCCCCCC=O
Herb Alias Names
(Z,E)-7,11-Hexadecadienal7,11-Hexadecadienal, (7Z,11Z)-96883-54-47,a11-aHexadecadienalHEXADECA-7,11-DIENAL7Z11E-16CHO7Z11Z-16CHODTXSID901016322849947-71-3
Molecular Weight
236.210
Molecular Weight
236.39
Molecular Formula
C16H28O
Molecular Formula
C16H28O
Molecular Formula
C16H28O
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.258