Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9223
- Core Entity Id
- 13418
- Source Entity Count
- 1
- Preferred Name
- 9-oxononanoic acid
- Name En
- Pubchem Id
- 75704
- Smiles Canonical
- C(CCCC=O)CCCC(=O)O
- Molecular Formula
- C9H16O3
- Molecular Weight
- 172.2240
- Inchikey
- WLGDDELKYAWBBL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)
- Isomeric Smiles
- C(CCCC=O)CCCC(=O)O
- Cas Id
- 2553-17-5
- Ob Score
- 19.5990
- Mol Logp
- 2.0006
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
9-Oxononanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
9-Oxononanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
9-Oxononanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
9-Oxononanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
9-oxononanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
9-oxononanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2553-17-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2553-17-5
Role
alias
Source
TCMBank
Preferred
No
Name
2553-17-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-formyloctanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8-formyloctanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-Ketononanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
9-Ketononanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9-Ketononanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-OxononanoicAcid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-ketopelargonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
9-oxo-nonanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
9-oxo-nonanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
?-Oxononanoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
?-Oxononanoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azelaaldehydic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Azelaaldehydic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Azelaic Semialdehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Azelaic Semialdehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
C16322
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01060160
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD05864080
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD05864080
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanal-9-oic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonanal-9-oic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanoic acid, 9-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonanoic acid, 9-oxo-
Role
alias
Source
TCMBank
Preferred
No
Name
Nonanoic acid, 9-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
YH3Q8RSX3Z
Role
alias
Source
HERB_v2
Preferred
No
Name
YH3Q8RSX3Z
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2553-17-58-formyloctanoic acid9-Ketononanoic acid9-OxononanoicAcid9-ketopelargonic acid9-oxo-nonanoic acid?-Oxononanoic AcidAzelaaldehydic AcidAzelaic SemialdehydeC16322LMFA01060160MFCD05864080Nonanal-9-oic AcidNonanoic acid, 9-oxo-YH3Q8RSX3Z
Cross References
Trusted external identifiers retained for this final record.
Cas
2553-17-5
Herb
HBIN014176
Npass
NPC305693
Tcmsp
MOL001385
Sym Map
SMIT03821
Pub Chem
75704
Tcmbank
TCMBANKIN011244
Etcm Ingredient
9-Oxononanoic acid
Itcmdb Generated
ITX-INGREDIENT-7C9E1097A95F
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C9H16O3/c10-8-6-4-2-1-3-5-7-9(11)12/h8H,1-7H2,(H,11,12)
Mol Wt
172.224
Cas Id
2553-17-5
Smiles
C(CCCC=O)CCCC(=O)O
Mol Log P
2.0006
Version
v1,v2
In Ch Ikey
WLGDDELKYAWBBL-UHFFFAOYSA-N
Ob Score
19.59919.599274719.599275
Suppress
0
Num Hdonors
1
Drug Likeness
0.45
Num Hacceptors
2
Isomeric Smiles
C(CCCC=O)CCCC(=O)O
Molecule Weight
172.25
Canonical Smiles
C(CCCC=O)CCCC(=O)O
Herb Alias Names
2553-17-59-oxo-nonanoic acid9-Ketononanoic acidNonanoic acid, 9-oxo-YH3Q8RSX3ZMFCD058640809-OxononanoicAcidAzelaaldehydic AcidAzelaic SemialdehydeNonanal-9-oic Acid?-Oxononanoic Acid8-formyloctanoic acid
Molecular Weight
172.110
Molecular Weight
172.22
Molecular Formula
C9H16O3
Molecular Formula
C9H16O3
Molecular Formula
C9H16O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.024
Quantitative Estimate Of Drug Likeness（Qed）
0.450