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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 984
- Core Entity Id
- 4289
- Source Entity Count
- 1
- Preferred Name
- 2,5,6-trimethyldecane
- Name En
- Pubchem Id
- 112466
- Smiles Canonical
- CCCCC(C)C(C)CCC(C)C
- Molecular Formula
- C13H28
- Molecular Weight
- 184.3670
- Inchikey
- HBEWRUSPWIMDCH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H28/c1-6-7-8-12(4)13(5)10-9-11(2)3/h11-13H,6-10H2,1-5H3
- Isomeric Smiles
- CCCCC(C)C(C)CCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.8850
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,5,6-Trimethyldecane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,5,6-Trimethyldecane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,5,6-Trimethyldecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5,6-trimethyldecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5,6-trimethyldecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5,6-trimethyldecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,5,6-Trimethyldecane
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,5,6-Trimethyldecane
Role
alias
Source
TCMBank
Preferred
No
Name
2,5,6-Trimethyldecane #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5,6-Trimethyldecane #
Role
alias
Source
HERB_v2
Preferred
No
Name
62108-23-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
62108-23-0
Role
alias
Source
HERB_v2
Preferred
No
Name
62108-23-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
62108-23-0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L3BDO
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L3BDO
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q28QS
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q28QS
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS040751493
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040751493
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK2F6509
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK2F6509
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID90815140
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID90815140
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50866911
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50866911
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decane, 2,5,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Decane, 2,5,6-trimethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Decane, 2,5,6-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Decane, 2,5,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HBEWRUSPWIMDCH-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
HBEWRUSPWIMDCH-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethyldecane, 2,5,6-
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethyldecane, 2,5,6-
Role
alias
Source
itcmdb_public
Preferred
No
Name
starbld0045400
Role
alias
Source
HERB_v2
Preferred
No
Name
starbld0045400
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5,6-Trimethyldecane #62108-23-0AC1L3BDOAC1Q28QSAKOS040751493CTK2F6509DTXCID90815140DTXSID50866911Decane, 2,5,6-trimethyl-HBEWRUSPWIMDCH-UHFFFAOYSA-NTrimethyldecane, 2,5,6-starbld0045400
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004584
Npass
NPC16104
Tcmid
21937
Sym Map
SMIT18043
Pub Chem
112466
Tcmbank
TCMBANKIN040830
Etcm Ingredient
2,5,6-Trimethyldecane
Itcmdb Generated
ITX-INGREDIENT-82087E4B4415
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H28/c1-6-7-8-12(4)13(5)10-9-11(2)3/h11-13H,6-10H2,1-5H3
Mol Wt
184.367
Smiles
CCCCC(C)C(C)CCC(C)C
Mol Log P
4.885000000000005
Version
v1,v2
In Ch Ikey
HBEWRUSPWIMDCH-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21953.mol2
Reference
660
Num Hdonors
0
Drug Likeness
0.528
Num Hacceptors
0
Isomeric Smiles
CCCCC(C)C(C)CCC(C)C
Canonical Smiles
CCCCC(C)C(C)CCC(C)C
Herb Alias Names
62108-23-0Decane, 2,5,6-trimethyl-DTXSID50866911Trimethyldecane, 2,5,6-starbld00454002,5,6-Trimethyldecane #DTXCID90815140DECANE, 2,5,6-TRIMETHY LAKOS040751493
Molecular Weight
184.220
Molecular Weight
184.36 g/mol
Molecular Formula
C13H28
Molecular Formula
C13H28
Molecular Formula
C13H28
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.014
Quantitative Estimate Of Drug Likeness（Qed）
0.528