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
- 25970
- Core Entity Id
- 32059
- Source Entity Count
- 1
- Preferred Name
- Methyl 13-methylpentadecanoate
- Name En
- Pubchem Id
- 554151
- Smiles Canonical
- CCC(C)CCCCCCCCCCCC(=O)OC
- Molecular Formula
- C17H34O2
- Molecular Weight
- 270.4570
- Inchikey
- FRGDXZRZDAJTOU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
- Isomeric Smiles
- CCC(C)CCCCCCCCCCCC(=O)OC
- Cas Id
- Ob Score
- 22.6450
- Mol Logp
- 5.4966
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 13-Methylpentadecanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
METHYL 13-METHYLPENTADECANOATE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
METHYL 13-METHYLPENTADECANOATE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl 13-Methylpentadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 13-methylpentadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 13-methylpentadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
13-METHYLPENTADECANOIC ACID*METHYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-METHYLPENTADECANOIC ACID*METHYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
5487-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5487-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40339164
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40339164
Role
alias
Source
HERB_v2
Preferred
No
Name
FRGDXZRZDAJTOU-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
FRGDXZRZDAJTOU-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD078168
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD078168
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecanoic acid, 13-methyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Pentadecanoic acid, 13-methyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 13-methylpen-tadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 13-methylpen-tadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
13-METHYLPENTADECANOIC ACID*METHYL ESTER5487-50-3DTXSID40339164FRGDXZRZDAJTOU-UHFFFAOYSA-NPD078168Pentadecanoic acid, 13-methyl-, methyl estermethyl 13-methylpen-tadecanoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034880
Tcmsp
MOL013109
Sym Map
SMIT13806
Pub Chem
554151
Tcmbank
TCMBANKIN009328
Etcm Ingredient
METHYL 13-METHYLPENTADECANOATE
Itcmdb Generated
ITX-INGREDIENT-4B9747505E8B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
Mol Wt
270.4569999999999
Smiles
CCC(C)CCCCCCCCCCCC(=O)OC
Mol Log P
5.496600000000005
Version
v1,v2
In Ch Ikey
FRGDXZRZDAJTOU-UHFFFAOYSA-N
Ob Score
22.64522.645422.64540019
Suppress
0
Num Hdonors
0
Drug Likeness
0.326
Num Hacceptors
2
Isomeric Smiles
CCC(C)CCCCCCCCCCCC(=O)OC
Molecule Weight
270.51
Canonical Smiles
CCC(C)CCCCCCCCCCCC(=O)OC
Herb Alias Names
5487-50-313-METHYLPENTADECANOIC ACID*METHYL ESTERPentadecanoic acid, 13-methyl-, methyl estermethyl 13-methylpen-tadecanoateDTXSID40339164Methyl 13-methylpentadecanoate #FRGDXZRZDAJTOU-UHFFFAOYSA-NPD078168
Molecular Weight
270.260
Molecular Weight
270.5 g/mol
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）
0.326