Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 4Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38104
- Core Entity Id
- 61893
- Source Entity Count
- 1
- Preferred Name
- 12-methyltetradecanoate
- Name En
- Pubchem Id
- 17903416
- Smiles Canonical
- CCC(C)CCCCCCCCCCC(=O)[O-]
- Molecular Formula
- C15H29O2-
- Molecular Weight
- 241.3950
- Inchikey
- XKLJLHAPJBUBNL-UHFFFAOYSA-M
- Inchi
- InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1
- Isomeric Smiles
- CCC(C)CCCCCCCCCCC(=O)[O-]
- Cas Id
- 129-66-8
- Ob Score
- 17.3610
- Mol Logp
- 3.6834
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.4890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
12-Methyltetradecanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
12-Methyltetradecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
12-methyltetradecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
12-methyltetradecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
12-methyltetradecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
12-methyltetradecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
12-methyltetradecanoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
tetralosanoic acid,12-methyl-,methyl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
12-methyltetradecanoic acid methyl estertetralosanoic acid,12-methyl-,methyl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
129-66-8
Herb
HBIN000905
Tcmsp
MOL004994
Sym Map
SMIT06818
Pub Chem
17903416
Tcmbank
TCMBANKIN022330
Etcm Ingredient
12-methyltetradecanoate
Itcmdb Generated
ITX-INGREDIENT-DC2EBD31740C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)/p-1
Mol Wt
241.3949999999999
Cas Id
129-66-8
Smiles
CCC(C)CCCCCCCCCCC(=O)[O-]
Mol Log P
3.683400000000002
Version
v1,v2
In Ch Ikey
XKLJLHAPJBUBNL-UHFFFAOYSA-M
Ob Score
17.36117.3612117.36121039
Suppress
0
Num Hdonors
0
Drug Likeness
0.489
Num Hacceptors
2
Isomeric Smiles
CCC(C)CCCCCCCCCCC(=O)[O-]
Molecule Weight
256.48
Canonical Smiles
CCC(C)CCCCCCCCCCC(=O)[O-]
Molecular Weight
241.220
Molecular Weight
257.11
Molecular Formula
C15H29O2-
Molecular Formula
C7H3N3O8
Molecular Formula
C15H29O2-
Num Rotatable Bonds
12
Fda Maximum Daily Dose (Fdamdd)
0.025
Quantitative Estimate Of Drug Likeness（Qed）
0.488