Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 12Ingredient: 1Meta-analysis: 3Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9462
- Core Entity Id
- 13685
- Source Entity Count
- 1
- Preferred Name
- Acetylcholine
- Name En
- Pubchem Id
- 187
- Smiles Canonical
- CC(=O)OCC[N+](C)(C)C
- Molecular Formula
- C7H16NO2+
- Molecular Weight
- 146.2100
- Inchikey
- OIPILFWXSMYKGL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
- Isomeric Smiles
- CC(=O)OCC[N+](C)(C)C
- Cas Id
- 51-84-3
- Ob Score
- 27.7990
- Mol Logp
- 0.2557
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetylcholine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetylcholine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetylcholine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
acetylcholine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2-Acetoxyethyl)trimethylammonium
Role
alias
Source
HERB_v2
Preferred
No
Name
(2-Acetoxyethyl)trimethylammonium
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Acetyloxy)-N,N,N-trimethylethanaminium
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Acetyloxy)-N,N,N-trimethylethanaminium
Role
alias
Source
HERB_v2
Preferred
No
Name
2-acetyloxyethyl(trimethyl)azanium hydroxide
Role
alias
Source
TCMBank
Preferred
No
Name
51-84-3
Role
alias
Source
HERB_v2
Preferred
No
Name
51-84-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
56-13-3
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSTAT
Role
alias
Source
TCMBank
Preferred
No
Name
Acetyl choline cation
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetyl choline cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyl choline ion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetyl choline ion
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetylcholine Hydroxide
Role
alias
Source
TCMBank
Preferred
No
Name
Acetylcholinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetylcholinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Choline acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Choline acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Choline acetate (ester)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Choline acetate (ester)
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetylcholine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Acetylcholine
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3904052
Role
alias
Source
TCMBank
Preferred
No
Name
Vagusstoff
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-Acetoxyethyl)trimethylammonium2-(Acetyloxy)-N,N,N-trimethylethanaminium2-acetyloxyethyl(trimethyl)azanium hydroxide51-84-356-13-3AC1NSTATAcetyl choline cationAcetyl choline ionAcetylcholine HydroxideAcetylcholinumCholine acetateCholine acetate (ester)O-AcetylcholineSCHEMBL3904052Vagusstoff
Cross References
Trusted external identifiers retained for this final record.
Cas
51-84-3
Hit
C0854
Herb
HBIN014467
Npass
NPC1591
Tcmid
351
Tcmsp
MOL007355
Sym Map
SMIT00692
Pub Chem
187
Tcmbank
TCMBANKIN008636
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
Mol Wt
146.21
Cas Id
51-84-3
Smiles
CC(=O)OCC[N+](C)(C)C
Mol Log P
0.2557
Version
v1,v2
In Ch Ikey
OIPILFWXSMYKGL-UHFFFAOYSA-N
Ob Score
27.79927.799052927.799053
Suppress
0
Num Hdonors
0
Drug Likeness
0.421
Num Hacceptors
2
Isomeric Smiles
CC(=O)OCC[N+](C)(C)C
Molecule Weight
146.24
Canonical Smiles
CC(=O)OCC[N+](C)(C)C
Herb Alias Names
Choline acetateO-Acetylcholine51-84-3(2-Acetoxyethyl)trimethylammoniumAcetyl choline ionAcetylcholinumCholine acetate (ester)Acetyl choline cation2-(Acetyloxy)-N,N,N-trimethylethanaminium
Molecular Weight
146.21 g/mol
Molecule Formula
C7H16NO2+
Molecular Formula
C7H16NO2+
Molecular Formula
C7H16NO2+
Num Rotatable Bonds
3