Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1278
- Core Entity Id
- 4614
- Source Entity Count
- 1
- Preferred Name
- 2,6-dimethylheptadecane
- Name En
- Pubchem Id
- 545603
- Smiles Canonical
- CCCCCCCCCCCC(C)CCCC(C)C
- Molecular Formula
- C19H40
- Molecular Weight
- 268.5290
- Inchikey
- RHDKKTYWDZUSCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-16-19(4)17-14-15-18(2)3/h18-19H,5-17H2,1-4H3
- Isomeric Smiles
- CCCCCCCCCCCC(C)CCCC(C)C
- Cas Id
- 54105-67-8
- Ob Score
- 3.8119
- Mol Logp
- 7.3697
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6-Dimethylheptadecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,6-Dimethylheptadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6-dimethylheptadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,6-dimethylheptadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6-dimethyl heptadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-dimethyl heptadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
54105-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
54105-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:132288
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:132288
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-326439
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-326439
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID40814688
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID40814688
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00866401
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00866401
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecane, 2,6-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecane, 2,6-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00095920
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00095920
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Dimethylheptadecane;Heptadecane, 2,6-dimethyl-
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
2,6-dimethyl heptadecane54105-67-8CHEBI:132288DB-326439DTXCID40814688DTXSID00866401Heptadecane, 2,6-dimethyl-NS000959202,6-Dimethylheptadecane;Heptadecane, 2,6-dimethyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
54105-67-8
Herb
HBIN004927HBIN029077
Npass
NPC101522
Tcmid
40814
Tcmsp
MOL009147
Sym Map
SMIT10316
Tcm Id
8824
Pub Chem
545603
Tcmbank
TCMBANKIN061009
Etcm Ingredient
2,6-Dimethylheptadecane
Itcmdb Generated
ITX-INGREDIENT-F5412365B96D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H40/c1-5-6-7-8-9-10-11-12-13-16-19(4)17-14-15-18(2)3/h18-19H,5-17H2,1-4H3
Mol Wt
268.5289999999999
Cas Id
54105-67-8
Smiles
CCCCCCCCCCCC(C)CCCC(C)C
Mol Log P
7.369700000000008
Version
v1,v2
In Ch Ikey
RHDKKTYWDZUSCS-UHFFFAOYSA-N
Ob Score
3.8118517343.812
Suppress
0
Num Hdonors
0
Drug Likeness
0.288
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCC(C)CCCC(C)C
Molecule Weight
268.59
Canonical Smiles
CCCCCCCCCCCC(C)CCCC(C)C
Herb Alias Names
Heptadecane, 2,6-dimethyl-54105-67-8CHEBI:132288DTXSID008664012,6-dimethyl heptadecane2,6-Dimethylheptadecane #DTXCID40814688DB-326439NS00095920
Molecular Weight
268.310
Molecular Weight
268.52g/mol
Molecular Formula
C19H40
Molecular Formula
C19H40
Molecular Formula
C19H40
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.026
Quantitative Estimate Of Drug Likeness（Qed）
0.288