Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2422
- Core Entity Id
- 5879
- Source Entity Count
- 1
- Preferred Name
- 2-oxohexadecanoicacid
- Name En
- Pubchem Id
- 5282996
- Smiles Canonical
- CCCCCCCCCCCCCCC(=O)C(=O)O
- Molecular Formula
- C16H30O3
- Molecular Weight
- 270.4130
- Inchikey
- ZVNHILZUTNYFGT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19)
- Isomeric Smiles
- CCCCCCCCCCCCCCC(=O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7313
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.3660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Oxohexadecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-oxohexadecanoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-oxohexadecanoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-oxohexadecanoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-keto palmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ketohexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ketohexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ketopalmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-oxo-hexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-oxohexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-oxopalmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-oxopalmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2570-24-3
Role
alias
Source
HERB_v2
Preferred
No
Name
2570-24-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2oxo-PALM
Role
alias
Source
itcmdb_public
Preferred
No
Name
2oxo-PALM
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:86988
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:86988
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL338260
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL338260
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Oxohexadecanoic acid2-keto palmitic acid2-ketohexadecanoic acid2-ketopalmitic acid2-oxo-hexadecanoic acid2-oxopalmitic acid2570-24-32oxo-PALMCHEBI:86988SCHEMBL338260
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006285
Npass
NPC18844
Tcmid
16334
Pub Chem
5282996
Tcmbank
TCMBANKIN029415
Etcm Ingredient
2-Oxohexadecanoic acid
Itcmdb Generated
ITX-INGREDIENT-16EE80A8A128
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h2-14H2,1H3,(H,18,19)
Mol Wt
270.4129999999999
Smiles
CCCCCCCCCCCCCCC(=O)C(=O)O
Mol Log P
4.731300000000004
In Ch Ikey
ZVNHILZUTNYFGT-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.366
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCC(=O)C(=O)O
Canonical Smiles
CCCCCCCCCCCCCCC(=O)C(=O)O
Herb Alias Names
2-keto palmitic acid2-oxohexadecanoic acid2-oxo-hexadecanoic acid2-oxopalmitic acid2570-24-32-ketopalmitic acid2oxo-PALM2-ketohexadecanoic acidSCHEMBL338260CHEBI:86988
Molecular Weight
270.220
Molecular Weight
270.41 g/mol
Molecular Formula
C16H30O3
Molecular Formula
C16H30O3
Molecular Formula
C16H30O3
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.366