Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 2Herb: 12Ingredient: 1Meta-analysis: 5Reference: 5Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14313
- Core Entity Id
- 19076
- Source Entity Count
- 1
- Preferred Name
- Choline
- Name En
- Pubchem Id
- 305
- Smiles Canonical
- C[N+](C)(C)CCO
- Molecular Formula
- C5H14NO+
- Molecular Weight
- 104.1730
- Inchikey
- OEYIOHPDSNJKLS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
- Isomeric Smiles
- C[N+](C)(C)CCO
- Cas Id
- 62-49-7
- Ob Score
- 0.4747
- Mol Logp
- -0.3151
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Choline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Choline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Choline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Choline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
choline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2-Hydroxyethyl)trimethylammonium
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2-Hydroxyethyl)trimethylammonium
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-N,N,N-trimethylethanaminium
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-N,N,N-trimethylethanaminium
Role
alias
Source
HERB_v2
Preferred
No
Name
62-49-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
62-49-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Bilineurine
Role
alias
Source
HERB_v2
Preferred
No
Name
Bilineurine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Choline cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
Choline cation
Role
alias
Source
HERB_v2
Preferred
No
Name
Choline chloride
Role
alias
Source
TCMBank
Preferred
No
Name
Choline ion
Role
alias
Source
HERB_v2
Preferred
No
Name
Choline ion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholinum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cholinum
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanaminium, 2-hydroxy-N,N,N-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
choline hydroxide
Role
alias
Source
TCMBank
Preferred
No
Name
trimethylethanolamine
Role
alias
Source
HERB_v2
Preferred
No
Name
trimethylethanolamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2-Hydroxyethyl)trimethylammonium2-Hydroxy-N,N,N-trimethylethanaminium62-49-7BilineurineCholine cationCholine chlorideCholine ionCholinumEthanaminium, 2-hydroxy-N,N,N-trimethyl-choline hydroxidetrimethylethanolamine
Cross References
Trusted external identifiers retained for this final record.
Cas
62-49-7
Hit
C1236
Herb
HBIN020406
Npass
NPC136014
Tcmid
3589
Tcmsp
MOL000394
Sym Map
SMIT00038
Tcm Id
197705750
Pub Chem
305
Tcmbank
TCMBANKIN000094
Etcm Ingredient
Choline
Itcmdb Generated
ITX-INGREDIENT-B355F6609226
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients,Metabolic ingredients
In Ch I
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
Mol Wt
104.173
Cas Id
62-49-7
Smiles
C[N+](C)(C)CCO
Mol Log P
-0.3150999999999999
Version
v1,v2
In Ch Ikey
OEYIOHPDSNJKLS-UHFFFAOYSA-N
Ob Score
0.4746647710.4746650.475
Suppress
0
Num Hdonors
1
Drug Likeness
0.476
Num Hacceptors
1
Isomeric Smiles
C[N+](C)(C)CCO
Molecule Weight
104.2
Canonical Smiles
C[N+](C)(C)CCO
Herb Alias Names
Choline ionBilineurine62-49-7Choline cation2-Hydroxy-N,N,N-trimethylethanaminiumCholinum(2-Hydroxyethyl)trimethylammoniumEthanaminium, 2-hydroxy-N,N,N-trimethyl-trimethylethanolamine
Molecular Weight
104.110
Molecular Weight
104.17 g/mol
Molecule Formula
C5H13NO|C5H14NO+
Molecular Formula
C5H14NO+
Molecular Formula
C5H14NO+
Molecular Formula
C5H14NO+
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.357
Quantitative Estimate Of Drug Likeness（Qed）
0.476