Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28197
- Core Entity Id
- 34526
- Source Entity Count
- 1
- Preferred Name
- Octacosanedioic acid
- Name En
- Pubchem Id
- 5320251
- Smiles Canonical
- C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O
- Molecular Formula
- C28H54O4
- Molecular Weight
- 454.7360
- Inchikey
- WHTKRYWWSTYDNH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C28H54O4/c29-27(30)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(31)32/h1-26H2,(H,29,30)(H,31,32)
- Isomeric Smiles
- C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O
- Cas Id
- Ob Score
- 11.6870
- Mol Logp
- 9.2982
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.1210
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octacosanedioic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Octacosanedioic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octacosanedioic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octacosanedioic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Octacosanedioic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5632-97-3
Role
alias
Source
TCMBank
Preferred
No
Name
5632-97-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
5632-97-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
5632-97-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSZ91
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSZ91
Role
alias
Source
TCMBank
Preferred
No
Name
CTK1F4860
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK1F4860
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60415777
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60415777
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID60415777
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60415777
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octacosanedioic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2474037
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2474037
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL2474037
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2474037
Role
alias
Source
itcmdb_public
Preferred
No
Name
octacosanedioic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5632-97-3AC1NSZ91CTK1F4860DTXSID60415777SCHEMBL2474037
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037722
Npass
NPC52290
Tcmid
1592331737
Tcmsp
MOL003368
Sym Map
SMIT01223
Pub Chem
5320251
Tcmbank
TCMBANKIN003126
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H54O4/c29-27(30)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(31)32/h1-26H2,(H,29,30)(H,31,32)
Mol Wt
454.7360000000004
Smiles
C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O
Mol Log P
9.298200000000001
Version
v1,v2
In Ch Ikey
WHTKRYWWSTYDNH-UHFFFAOYSA-N
Ob Score
11.68711.68718711.68718719
Suppress
0
Num Hdonors
2
Drug Likeness
0.121
Num Hacceptors
2
Isomeric Smiles
C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O
Molecule Weight
452.8
Canonical Smiles
C(CCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCC(=O)O
Herb Alias Names
5632-97-3SCHEMBL2474037DTXSID60415777
Molecular Weight
454.7 g/mol
Molecule Formula
C7H12O4
Molecular Formula
C28H54O4
Molecular Formula
C28H54O4
Num Rotatable Bonds
27