Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18765
- Core Entity Id
- 24036
- Source Entity Count
- 1
- Preferred Name
- Ethyl tridecanoate
- Name En
- Pubchem Id
- 119908
- Smiles Canonical
- CCCCCCCCCCCCC(=O)OCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCOC(=O)CCCCCCCCCCCC
- Molecular Formula
- C15H30O2
- Molecular Weight
- 242.4030
- Inchikey
- QJYYMNOTJXIOBP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCC(=O)OCC
- Cas Id
- 28267-29-0
- Ob Score
- 21.5010
- Mol Logp
- 4.8605
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Tridecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl tridecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl tridecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl tridecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl tridecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
117295-96-2
Role
alias
Source
TCMBank
Preferred
No
Name
28267-29-0
Role
alias
Source
HERB_v2
Preferred
No
Name
28267-29-0
Role
alias
Source
TCMBank
Preferred
No
Name
28267-29-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-36610
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-36610
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-36610
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8067369
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID8067369
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 248-929-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 248-929-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 248-929-2
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyltridecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyltridecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008978
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00008978
Role
alias
Source
itcmdb_public
Preferred
No
Name
T6382_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Tridecanoic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Tridecanoic acid ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Tridecanoic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tridecanoic acid, (1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyl) ester
Role
alias
Source
TCMBank
Preferred
No
Name
n-Tridecanoic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Tridecanoic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
117295-96-228267-29-0AI3-36610DTXSID8067369EINECS 248-929-2EthyltridecanoateMFCD00008978T6382_SIGMATridecanoic acid ethyl esterTridecanoic acid, (1-methylethylidene)bis(4,1-phenyleneoxy-2,1-ethanediyl) estern-Tridecanoic acid ethyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
28267-29-0
Herb
HBIN025991
Tcmsp
MOL004752
Sym Map
SMIT06611
Pub Chem
11990873557175
Tcmbank
TCMBANKIN008340
Etcm Ingredient
Ethyl tridecanoate
Itcmdb Generated
ITX-INGREDIENT-ED94E6FDB8FD
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H30O2/c1-3-5-6-7-8-9-10-11-12-13-14-15(16)17-4-2/h3-14H2,1-2H3
Mol Wt
242.4029999999999
Cas Id
28267-29-0
Smiles
CCCCCCCCCCCCC(=O)OCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCOC(=O)CCCCCCCCCCCC
Mol Log P
4.860500000000004
Version
v1,v2
In Ch Ikey
QJYYMNOTJXIOBP-UHFFFAOYSA-N
Ob Score
21.50121.50106621.50106638
Suppress
0
Num Hdonors
0
Drug Likeness
0.361
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCC(=O)OCC
Molecule Weight
242.45
Canonical Smiles
CCCCCCCCCCCCC(=O)OCC
Herb Alias Names
28267-29-0Tridecanoic acid ethyl esterTridecanoic acid, ethyl esterEINECS 248-929-2MFCD00008978n-Tridecanoic acid ethyl esterAI3-36610DTXSID8067369Ethyltridecanoate
Molecular Weight
242.220
Molecular Weight
242.4
Molecular Formula
C15H30O2
Molecular Formula
C15H30O2
Molecular Formula
C15H30O2
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.361