Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28195
- Core Entity Id
- 34524
- Source Entity Count
- 1
- Preferred Name
- Octacosanate
- Name En
- Pubchem Id
- 5461029
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
- Molecular Formula
- C28H55O2-
- Molecular Weight
- 423.7460
- Inchikey
- UTOPWMOLSKOLTQ-UHFFFAOYSA-M
- Inchi
- InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 8.8988
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 26
- Drug Likeness
- 0.1300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octacosanate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Octacosanate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Octacosanate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octacosanate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Octacosanate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-octacosanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-octacosanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH3-[CH2]26-COO(-)
Role
alias
Source
itcmdb_public
Preferred
No
Name
CH3-[CH2]26-COO(-)
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:31002
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:31002
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27114055
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27114055
Role
alias
Source
HERB_v2
Preferred
No
Name
montanate
Role
alias
Source
HERB_v2
Preferred
No
Name
montanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-octacosanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-octacosanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
octacosanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
octacosanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
octaeicosanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
octaeicosanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-octacosanoateCH3-[CH2]26-COO(-)CHEBI:31002Q27114055montanaten-octacosanoateoctacosanoateoctaeicosanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037720
Npass
NPC286657
Tcmid
37325
Sym Map
SMIT25779
Pub Chem
5461029
Tcmbank
TCMBANKIN031696
Itcmdb Generated
ITX-INGREDIENT-B23B01B73EF8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)/p-1
Mol Wt
423.7460000000003
Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
Mol Log P
8.898800000000003
Version
v2
In Ch Ikey
UTOPWMOLSKOLTQ-UHFFFAOYSA-M
Suppress
0
Num Hdonors
0
Drug Likeness
0.13
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
Herb Alias Names
octacosanoatemontanaten-octacosanoateoctaeicosanoate1-octacosanoateCHEBI:31002CH3-[CH2]26-COO(-)Q27114055
Molecular Formula
C28H55O2-
Molecular Formula
C28H55O2-
Num Rotatable Bonds
26