Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7959
- Core Entity Id
- 12021
- Source Entity Count
- 1
- Preferred Name
- 6-propyltridecane
- Name En
- Pubchem Id
- 521567
- Smiles Canonical
- CCCCCCCC(CCC)CCCCC
- Molecular Formula
- C16H34
- Molecular Weight
- 226.4480
- Inchikey
- HMKBVDFFYNUAKM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3
- Isomeric Smiles
- CCCCCCCC(CCC)CCCCC
- Cas Id
- 55045-10-8
- Ob Score
- 3.2410
- Mol Logp
- 6.3435
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3400
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Propyltridecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Propyltridecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-Propyltridecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Propyltridecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-propyltridecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-propyltridecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
55045-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
55045-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Propyl-Tridecane
Role
alias
Source
TCMBank
Preferred
No
Name
6-Propyltridecane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Propyltridecane #
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-327542
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-327542
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID201316416
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID201316416
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMKBVDFFYNUAKM-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
HMKBVDFFYNUAKM-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tridecane, 6-propyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridecane, 6-propyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
55045-10-86-Propyl-Tridecane6-Propyltridecane #DB-327542DTXSID201316416HMKBVDFFYNUAKM-UHFFFAOYSA-NTridecane, 6-propyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
55045-10-8
Herb
HBIN012762
Tcmsp
MOL009828
Sym Map
SMIT10911
Pub Chem
521567
Tcmbank
TCMBANKIN025979
Etcm Ingredient
6-Propyltridecane
Itcmdb Generated
ITX-INGREDIENT-A6CB647B7F0A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H34/c1-4-7-9-10-12-15-16(13-6-3)14-11-8-5-2/h16H,4-15H2,1-3H3
Mol Wt
226.4479999999999
Cas Id
55045-10-8
Smiles
CCCCCCCC(CCC)CCCCC
Mol Log P
6.343500000000007
Version
v1,v2
In Ch Ikey
HMKBVDFFYNUAKM-UHFFFAOYSA-N
Ob Score
3.2413.2411493.241149025
Suppress
0
Num Hdonors
0
Drug Likeness
0.34
Num Hacceptors
0
Isomeric Smiles
CCCCCCCC(CCC)CCCCC
Molecule Weight
226.5
Canonical Smiles
CCCCCCCC(CCC)CCCCC
Herb Alias Names
Tridecane, 6-propyl-55045-10-86-Propyltridecane #HMKBVDFFYNUAKM-UHFFFAOYSA-NDTXSID201316416DB-327542
Molecular Weight
226.270
Molecular Weight
226.44
Molecular Formula
C16H34
Molecular Formula
C16H34
Molecular Formula
C16H34
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.043
Quantitative Estimate Of Drug Likeness（Qed）
0.340