Relationship Network
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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13261
- Core Entity Id
- 17907
- Source Entity Count
- 1
- Preferred Name
- Butyric acid 2-tridecyl ester
- Name En
- Pubchem Id
- 551260
- Smiles Canonical
- CCCCCCCCCCCC(C)OC(=O)CCC
- Molecular Formula
- C17H34O2
- Molecular Weight
- 270.4570
- Inchikey
- FWDZRBCHCSSUNO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H34O2/c1-4-6-7-8-9-10-11-12-13-15-16(3)19-17(18)14-5-2/h16H,4-15H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCC(C)OC(=O)CCC
- Cas Id
- 55193-07-2
- Ob Score
- 21.0070
- Mol Logp
- 5.6391
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyric Acid 2-Tridecyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butyric acid 2-tridecyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyric acid 2-tridecyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butyric acid 2-tridecyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Butyric acid 2-tridecyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Methyldodecyl butyrate #
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Methyldodecyl butyrate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-tridecyl butanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-tridecyl butanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
55193-07-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
55193-07-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyric acid, 2-tridecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butyric acid, 2-tridecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-286182
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-286182
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90289887
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90289887
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90338804
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90338804
Role
alias
Source
itcmdb_public
Preferred
No
Name
butyric acid, 2-tridecyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Methyldodecyl butyrate #2-tridecyl butanoate55193-07-2Butyric acid, 2-tridecyl esterDB-286182DTXCID90289887DTXSID90338804
Cross References
Trusted external identifiers retained for this final record.
Cas
55193-07-2
Herb
HBIN019153
Tcmsp
MOL003477
Sym Map
SMIT05540
Pub Chem
551260
Tcmbank
TCMBANKIN011823
Etcm Ingredient
Butyric acid 2-tridecyl ester
Itcmdb Generated
ITX-INGREDIENT-A03C20696BF3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H34O2/c1-4-6-7-8-9-10-11-12-13-15-16(3)19-17(18)14-5-2/h16H,4-15H2,1-3H3
Mol Wt
270.4569999999999
Cas Id
55193-07-2
Smiles
CCCCCCCCCCCC(C)OC(=O)CCC
Mol Log P
5.639100000000006
Version
v1,v2
In Ch Ikey
FWDZRBCHCSSUNO-UHFFFAOYSA-N
Ob Score
21.00721.0072885121.007289
Suppress
0
Num Hdonors
0
Drug Likeness
0.32
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCC(C)OC(=O)CCC
Molecule Weight
270.51
Canonical Smiles
CCCCCCCCCCCC(C)OC(=O)CCC
Herb Alias Names
Butyric acid, 2-tridecyl ester55193-07-2DTXSID903388042-tridecyl butanoate1-Methyldodecyl butyrate #DTXCID90289887DB-286182
Molecular Weight
270.260
Molecular Weight
270.45
Molecular Formula
C17H34O2
Molecular Formula
C17H34O2
Molecular Formula
C17H34O2
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.320