Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8510
- Core Entity Id
- 12630
- Source Entity Count
- 1
- Preferred Name
- 7-methyltridecane
- Name En
- Pubchem Id
- 33588
- Smiles Canonical
- CCCCCCC(C)CCCCCC
- Molecular Formula
- C14H30
- Molecular Weight
- 198.3940
- Inchikey
- BHDKLTKHPZWYCV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H30/c1-4-6-8-10-12-14(3)13-11-9-7-5-2/h14H,4-13H2,1-3H3
- Isomeric Smiles
- CCCCCCC(C)CCCCCC
- Cas Id
- 26730-14-3
- Ob Score
- 4.6350
- Mol Logp
- 5.5633
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.4030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methyltridecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
7-Methyltridecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-Methyltridecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-Methyltridecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7-methyltridecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methyltridecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
26730-14-3
Role
alias
Source
TCMBank
Preferred
No
Name
26730-14-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
26730-14-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methyl-tridecane
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methyl-tridecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID50103732
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID50103732
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40181241
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40181241
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA11000519
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000519
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 59169
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC59169
Role
alias
Source
TCMBank
Preferred
No
Name
NSC59169
Role
alias
Source
itcmdb_public
Preferred
No
Name
TRIDECANE,7-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridecane, 7-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Tridecane, 7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
26730-14-37-methyl-tridecaneDTXCID50103732DTXSID40181241LMFA11000519NSC 59169NSC59169TRIDECANE,7-METHYL-Tridecane, 7-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
26730-14-3
Herb
HBIN013366
Tcmsp
MOL004618
Sym Map
SMIT06507
Pub Chem
33588
Tcmbank
TCMBANKIN014203
Etcm Ingredient
7-Methyltridecane
Itcmdb Generated
ITX-INGREDIENT-C071730EFA58
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H30/c1-4-6-8-10-12-14(3)13-11-9-7-5-2/h14H,4-13H2,1-3H3
Mol Wt
198.3939999999999
Cas Id
26730-14-3
Smiles
CCCCCCC(C)CCCCCC
Mol Log P
5.563300000000005
Version
v1,v2
In Ch Ikey
BHDKLTKHPZWYCV-UHFFFAOYSA-N
Ob Score
4.6354.6352269194.635227
Suppress
0
Num Hdonors
0
Drug Likeness
0.403
Num Hacceptors
0
Isomeric Smiles
CCCCCCC(C)CCCCCC
Molecule Weight
198.44
Canonical Smiles
CCCCCCC(C)CCCCCC
Herb Alias Names
26730-14-3TRIDECANE,7-METHYL-Tridecane, 7-methyl-DTXSID40181241NSC 591697-methyl-tridecaneNSC59169DTXCID50103732LMFA11000519
Molecular Weight
198.230
Molecular Weight
198.39
Molecular Formula
C14H30
Molecular Formula
C14H30
Molecular Formula
C14H30
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.403