IngredientID 9235

Methyl isopalmitate

C17H34O2

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Herb: 12Ingredient: 1Target: 4Links: 16

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9235
Core Entity Id: 13431
Source Entity Count: 1
Preferred Name: Methyl isopalmitate
Name En
Pubchem Id: 11161863
Smiles Canonical: CC(C)CCCCCCCCCCCCC(=O)OC
Molecular Formula: C17H34O2
Molecular Weight: 270.4570
Inchikey: FFVPRSKCTDQLBP-FQEVSTJZSA-N
Inchi: InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
Isomeric Smiles: CC(C)CCCCCCCCCCCCC(=O)OC
Cas Id: 5129-60-2
Ob Score: 4.7250
Mol Logp: 5.4966
Num H Donors: 0
Num H Acceptors: 0
Num Rotatable Bonds: 13
Drug Likeness: 0.2240
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(9S)-9-Methylnonadecane

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

10,13-Octadecadienoic Acid, Methyl Ester

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Methyl Isopalmitate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

(9S)-9-Methylnonadecane

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(9S)-9-methylnonadecane

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(9S)-9-methylnonadecane

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(9s)-9-methylnonadecane

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(9s)-9-methylnonadecane

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

10,13-Octadecadienoic Acid, Methyl Ester

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

10,13-Octadecadienoic acid, methyl ester

Role

preferred

Source

TCMBank

Preferred

Yes

Name

10,13-octadecadienoic acid,methyl ester

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

10,13-octadecadienoic acid,methyl ester

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

METHYL ISOPALMITATE

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Methyl Isopalmitate

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Methyl isopalmitate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Methyl isopalmitate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(10E,13E)-octadeca-10,13-dienoic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

10,13-Octadecadienoic acid, methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

10,13-Octadecadienoic acid, methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

14-Methylpentadecanoic acid methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

14-Methylpentadecanoic acid methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

14-methylpentadecanoic acid methyl ester

Role

alias

Source

TCMBank

Preferred

Name

5129-60-2

Role

alias

Source

itcmdb_public

Preferred

Name

5129-60-2

Role

alias

Source

HERB_v2

Preferred

Name

5129-60-2

Role

alias

Source

TCMBank

Preferred

Name

9S-Methylnonadecane

Role

alias

Source

itcmdb_public

Preferred

Name

9S-Methylnonadecane

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:157641

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:157641

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID80199289

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID80199289

Role

alias

Source

HERB_v2

Preferred

Name

LMFA11000032

Role

alias

Source

HERB_v2

Preferred

Name

LMFA11000032

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl (10E,13E)-10,13-octadecadienoate

Role

alias

Source

TCMBank

Preferred

Name

Methyl (10E,13E)-10,13-octadecadienoate #

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl 14-methylpentadecanoate

Role

alias

Source

HERB_v2

Preferred

Name

Methyl 14-methylpentadecanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl 14-methylpentadecanoate

Role

alias

Source

TCMBank

Preferred

Name

Methyl isohexadecanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Methyl isohexadecanoate

Role

alias

Source

HERB_v2

Preferred

Name

Pentadecanoic acid, 14-methyl-, methyl ester

Role

alias

Source

HERB_v2

Preferred

Name

Pentadecanoic acid, 14-methyl-, methyl ester

Role

alias

Source

TCMBank

Preferred

Name

Pentadecanoic acid, 14-methyl-, methyl ester

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL12961134

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL12961134

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL2259435

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL2259435

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL8659612

Role

alias

Source

HERB_v2

Preferred

Name

SCHEMBL8659612

Role

alias

Source

itcmdb_public

Preferred

Name

TYEPJNKESLRTEJ-AVQMFFATSA-N

Role

alias

Source

HERB_v2

Preferred

Name

TYEPJNKESLRTEJ-AVQMFFATSA-N

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (10E,13E)-octadeca-10,13-dienoate

Role

alias

Source

TCMBank

Preferred

Name

methyl (10e,13e)10,13octadecadienoate

Role

alias

Source

HERB_v2

Preferred

Aliases

Additional names normalized into the restored final schema.

(9S)-9-Methylnonadecane10,13-Octadecadienoic Acid, Methyl Ester10,13-octadecadienoic acid,methyl ester(10E,13E)-octadeca-10,13-dienoic acid methyl ester14-Methylpentadecanoic acid methyl ester5129-60-29S-MethylnonadecaneCHEBI:157641DTXSID80199289LMFA11000032Methyl (10E,13E)-10,13-octadecadienoateMethyl (10E,13E)-10,13-octadecadienoate #Methyl 14-methylpentadecanoateMethyl isohexadecanoatePentadecanoic acid, 14-methyl-, methyl esterSCHEMBL12961134SCHEMBL2259435SCHEMBL8659612TYEPJNKESLRTEJ-AVQMFFATSA-Nmethyl (10E,13E)-octadeca-10,13-dienoatemethyl (10e,13e)10,13octadecadienoate

Cross References

Trusted external identifiers retained for this final record.

Cas

5129-60-2

Herb

HBIN000021HBIN014189HBIN035280HBIN039144

Npass

NPC236959NPC297418

Tcmid

32836

Tcmsp

MOL001863MOL005961MOL013226

Sym Map

SMIT04216SMIT07645SMIT13909

Pub Chem

11161863212055365678

Tcmbank

TCMBANKIN022015TCMBANKIN028860TCMBANKIN059260

Etcm Ingredient

(9S)-9-methylnonadecane

Itcmdb Generated

ITX-INGREDIENT-A43EF22308D6

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h6-7,9-10H,3-5,8,11-18H2,1-2H3/b7-6+,10-9+InChI=1S/C20H42/c1-4-6-8-10-12-13-15-17-19-20(3)18-16-14-11-9-7-5-2/h20H,4-19H2,1-3H3/t20-/m0/s1

Mol Wt

270.4569999999999282.556294.4789999999999

Cas Id

5129-60-2

Smiles

CC(C)CCCCCCCCCCCCC(=O)OCCCCCC=CCC=CCCCCCCCCC(=O)OC

Mol Log P

5.4966000000000055.9729000000000057.903900000000008

Version

v1,v2

In Ch Ikey

FFVPRSKCTDQLBP-FQEVSTJZSA-NTYEPJNKESLRTEJ-AVQMFFATSA-NWAKCWJNDXBPEBP-UHFFFAOYSA-N

Ob Score

4.7254.7251654.72516523541.93441.93435841.934358149.4189.4183329.418332099

Suppress

Num Hdonors

Drug Likeness

0.2240.2520.326

Num Hacceptors

Isomeric Smiles

CC(C)CCCCCCCCCCCCC(=O)OCCCCC/C=C/C/C=C/CCCCCCCCC(=O)OCCCCCCCCCCC[C@@H](C)CCCCCCCC

Molecule Weight

270.51282.62294.53

Canonical Smiles

CC(C)CCCCCCCCCCCCC(=O)OCCCCCC=CCC=CCCCCCCCCC(=O)OCCCCCCCCCCCC(C)CCCCCCCC

Herb Alias Names

10,13-Octadecadienoic acid, methyl esterSCHEMBL8659612SCHEMBL12961134TYEPJNKESLRTEJ-AVQMFFATSA-Nmethyl (10e,13e)10,13octadecadienoateMethyl (10E,13E)-10,13-octadecadienoate #

Molecular Weight

282.330

Molecular Weight

270.5 g/mol282.62294.5 g/mol

Molecular Formula

C20H42

Molecular Formula

C17H34O2C19H34O2

Molecular Formula

C17H34O2C19H34O2C20H42

Num Rotatable Bonds

131416

Fda Maximum Daily Dose (Fdamdd)

0.032

Quantitative Estimate Of Drug Likeness（Qed）

0.252