ITCMDBv1
IngredientID 25972

Methyl-14-methylhexadecanoate

C18H34O2

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Herb: 4Ingredient: 1Target: 9Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25972
Core Entity Id
32061
Source Entity Count
1
Preferred Name
Methyl-14-methylhexadecanoate
Name En
Pubchem Id
520159
Smiles Canonical
C([H])([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H] )[H]
Molecular Formula
C18H34O2
Molecular Weight
282.4680
Inchikey
AOAFVSVYRSUDBN-UHFFFAOYSA-N
Inchi
InChI=1S/C18H34O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h5,7,17H,4,6,8-16H2,1-3H3/b7-5-/t17-/m1/s1
Isomeric Smiles
CCC(C)CCCCCCCCCCCCC(=O)OC
Cas Id
Ob Score
21.7235
Mol Logp
5.6627
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
13
Drug Likeness
0.2470
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
14-Methylhexadecanoicacid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
14-Methyl hexadecanoic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
14-Methyl hexadecanoic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14-Methylhexadecanoicacid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14-Methylhexadecaoic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
14-methylhexadecanoicacid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14-methylhexadecanoicacid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
14-methylhexadecaoic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
14-methylhexadecaoic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
14-methylhexadecaoic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-14-Methylhexadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-14-methylhexadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-14-methylhexadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-14-methylhexadecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Methyl-14-methylhexadecanoate;14-methylhexadecaoic acid methyl ester;hexadecanoic acid,14-methyl-,methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
羌活
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIANG HUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Incised Notopterygium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2490-49-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2490-49-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AOAFVSVYRSUDBN-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
AOAFVSVYRSUDBN-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:196215
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:196215
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 14-methyl-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 14-methyl-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 14-methyl-8-hexadecenoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 14-methyl-8-hexadecenoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 14-methylhexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 14-methylhexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL891693
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL891693
Role
alias
Source
HERB_v2
Preferred
No
Name
WE(1:0/16:1(8)(14Me))
Role
alias
Source
HERB_v2
Preferred
No
Name
WE(1:0/16:1(8)(14Me))
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

14-Methylhexadecanoicacid Methyl Ester14-Methyl hexadecanoic acid methyl ester14-Methylhexadecaoic Acid Methyl EsterMethyl-14-methylhexadecanoate;14-methylhexadecaoic acid methyl ester;hexadecanoic acid,14-methyl-,methyl ester羌活QIANG HUOIncised Notopterygium2490-49-5AOAFVSVYRSUDBN-UHFFFAOYSA-NCHEBI:196215Hexadecanoic acid, 14-methyl-, methyl esterMethyl 14-methyl-8-hexadecenoateMethyl 14-methylhexadecanoateSCHEMBL891693WE(1:0/16:1(8)(14Me))

Cross References

Trusted external identifiers retained for this final record.

Cas
2490-49-5
Herb
HBIN001530HBIN001531HBIN029269HBIN034882
Npass
NPC110711
Tcmid
144783163540787
Tcmsp
MOL011960MOL013373
Sym Map
SMIT00947SMIT14028SMIT16639
Pub Chem
52015992467620
Tcmbank
TCMBANKIN053732TCMBANKIN060668
Etcm Ingredient
14-Methyl hexadecanoic acid methyl ester14-methylhexadecaoic acid methyl esterMethyl-14-methylhexadecanoate
Itcmdb Generated
ITX-INGREDIENT-64FE6D8ED26FITX-INGREDIENT-8ADEDA7B6D7CITX-INGREDIENT-D215045DE150ITX-INGREDIENT-D97E9A5C3C9EITX-INGREDIENT-F8C1CECF8AD4

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C18H34O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h5,7,17H,4,6,8-16H2,1-3H3/b7-5-/t17-/m1/s1InChI=1S/C18H36O2/c1-4-17(2)15-13-11-9-7-5-6-8-10-12-14-16-18(19)20-3/h17H,4-16H2,1-3H3
Mol Wt
282.468284.4839999999999
Smiles
C([H])([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)OC([H])([H] )[H]CCC(C)CCCCCCCCCCCCC(=O)OC
Mol Log P
5.6627000000000055.886700000000006
Version
v1,v2
In Ch Ikey
AOAFVSVYRSUDBN-UHFFFAOYSA-NKXKSZSXMFYJWFU-XTKXOIQPSA-N
Ob Score
21.7235100921.72351;37.72072221.72437.7207222837.721
Suppress
0
Tcm Name
羌活
Tcm Name2
QIANG HUO
Mol2 Path
/TCM_database/2003_3d_all/5700.mol2
Reference
1354
Num Hdonors
0
Tcm Name En
Incised Notopterygium
Drug Likeness
0.2470.294
Num Hacceptors
2
Isomeric Smiles
CCC(C)CCCCCCCCCCCCC(=O)OCCC[C@@H](C)CCCC/C=C\CCCCCCC(=O)OC
Molecule Weight
282.52284.54
Canonical Smiles
CCC(C)CCCCC=CCCCCCCC(=O)OCCCC(C)CCCCCCCCCCCCC(=O)OC
Herb Alias Names
Methyl 14-methylhexadecanoate2490-49-5Hexadecanoic acid, 14-methyl-, methyl esterMethyl 14-methyl-8-hexadecenoateWE(1:0/16:1(8)(14Me))METHYL14-METHYLHEXADECANOATESCHEMBL891693methyl 14-methylhexa-decanoateAOAFVSVYRSUDBN-UHFFFAOYSA-NCHEBI:196215
Molecular Weight
282.260284.270
Molecular Weight
284.48
Molecule Formula
C18H36O2
Molecular Formula
C18H34O2C18H36O2
Molecular Formula
C18H36O2
Molecular Formula
C18H34O2C18H36O2
Num Rotatable Bonds
1314
Fda Maximum Daily Dose (Fdamdd)
0.0370.0380.105
Quantitative Estimate Of Drug Likeness（Qed）
0.2470.294