Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Meta-analysis: 4Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13721
- Core Entity Id
- 18421
- Source Entity Count
- 1
- Preferred Name
- Caproate
- Name En
- Pubchem Id
- 4398339
- Smiles Canonical
- CCCCCC(=O)[O-]
- Molecular Formula
- C6H11O2-
- Molecular Weight
- 115.1520
- Inchikey
- FUZZWVXGSFPDMH-UHFFFAOYSA-M
- Inchi
- InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1
- Isomeric Smiles
- CCCCCC(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 0.3166
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caproate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Caproate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Caproate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
151-33-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
151-33-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanoate anion
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanoate anion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanoic acid, ion(1-)
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanoic acid, ion(1-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
butylacetate
Role
alias
Source
HERB_v2
Preferred
No
Name
butylacetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
capronate
Role
alias
Source
HERB_v2
Preferred
No
Name
capronate
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
hexoate
Role
alias
Source
HERB_v2
Preferred
No
Name
hexylate
Role
alias
Source
HERB_v2
Preferred
No
Name
hexylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-hexanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-hexanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
151-33-7HexanoateHexanoate anionHexanoic acid, ion(1-)butylacetatecapronatehexoatehexylaten-hexanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019684
Npass
NPC305039
Tcmid
32772
Sym Map
SMIT22820
Pub Chem
4398339
Itcmdb Generated
ITX-INGREDIENT-BA793D085385
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)/p-1
Mol Wt
115.152
Mol Log P
0.3166
Version
v2
In Ch Ikey
FUZZWVXGSFPDMH-UHFFFAOYSA-M
Suppress
0
Num Hdonors
0
Drug Likeness
0.495
Num Hacceptors
2
Isomeric Smiles
CCCCCC(=O)[O-]
Canonical Smiles
CCCCCC(=O)[O-]
Herb Alias Names
Hexanoatebutylacetatehexoaten-hexanoateHexanoate anion151-33-7Hexanoic acid, ion(1-)capronatehexylate
Molecular Formula
C6H11O2-
Num Rotatable Bonds
4