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
- 2229
- Core Entity Id
- 5666
- Source Entity Count
- 1
- Preferred Name
- 2-methylhexadecanoic acid
- Name En
- Pubchem Id
- 117384
- Smiles Canonical
- CCCCCCCCCCCCCCC(C)C(=O)O
- Molecular Formula
- C17H34O2
- Molecular Weight
- 270.4570
- Inchikey
- AXPAUZGVNGEWJD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
- Isomeric Smiles
- CCCCCCCCCCCCCCC(C)C(=O)O
- Cas Id
- 2490-53-1
- Ob Score
- 18.9867
- Mol Logp
- 5.7983
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.2940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylhexadecanoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylhexadecanoic Acid Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Methyl 2-Methyl-Hexadecanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Methylhexadecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methylhexadecanoic Acid Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Methylhexadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methylhexadecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methylhexadecanoic acid methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methylhexadecanoic acid methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methylhexadecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylhexadecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methylhexadecanoic acid methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylhexadecanoic acid methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 2-Methyl-Hexadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl 2-methyl-hexadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl 2-methyl-hexadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 2-methylhexadecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-METHYLHEXADECANOICACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methylpalmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylpalmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl-hexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
27147-71-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
27147-71-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AXPAUZGVNGEWJD-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
AXPAUZGVNGEWJD-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 248-262-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 248-262-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecanoic acid, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-methylhexadecanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-methylhexadecanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-methylpalmitic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-methylpalmitic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methylhexadecanoic Acid Methyl EsterMethyl 2-Methyl-HexadecanoateMethyl 2-methylhexadecanoate2-METHYLHEXADECANOICACID2-Methylpalmitic acid2-methyl-hexadecanoic acid27147-71-3AXPAUZGVNGEWJD-UHFFFAOYSA-EINECS 248-262-7Hexadecanoic acid, 2-methyl-alpha-methylhexadecanoic acidalpha-methylpalmitic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
2490-53-1
Herb
HBIN006065HBIN006066HBIN034964
Tcmsp
MOL008267MOL010684MOL012672
Sym Map
SMIT09579SMIT11690SMIT13410
Pub Chem
1173849704703197047032
Tcmbank
TCMBANKIN000374TCMBANKIN017730
Etcm Ingredient
2-Methylhexadecanoic acid2-Methylhexadecanoic acid methyl esterMethyl 2-methylhexadecanoatemethyl 2-methyl-hexadecanoate
Itcmdb Generated
ITX-INGREDIENT-5133EAA6B591ITX-INGREDIENT-86F2954E5359ITX-INGREDIENT-C3F4D45903C1ITX-INGREDIENT-E8DF98881E54
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17(18)19/h16H,3-15H2,1-2H3,(H,18,19)InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20-3/h17H,4-16H2,1-3H3/t17-/m0/s1InChI=1S/C18H36O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2)18(19)20-3/h17H,4-16H2,1-3H3/t17-/m1/s1
Mol Wt
270.4569999999999284.484
Cas Id
2490-53-1
Smiles
CCCCCCCCCCCCCCC(C)C(=O)O
Mol Log P
5.7983000000000065.886700000000006
Version
v1,v2
In Ch Ikey
AXPAUZGVNGEWJD-UHFFFAOYSA-NOAMQXAKDCJRWHE-KRWDZBQOSA-NOAMQXAKDCJRWHE-QGZVFWFLSA-N
Ob Score
18.98672218.9867223718.98720.2278628320.22786320.228
Suppress
0
Num Hdonors
01
Drug Likeness
0.2940.405
Num Hacceptors
12
Isomeric Smiles
CCCCCCCCCCCCCCC(C)C(=O)OCCCCCCCCCCCCCC[C@@H](C)C(=O)OCCCCCCCCCCCCCCC[C@H](C)C(=O)OC
Molecule Weight
270.51284.54
Canonical Smiles
CCCCCCCCCCCCCCC(C)C(=O)OCCCCCCCCCCCCCCC(C)C(=O)OC
Herb Alias Names
27147-71-32-Methylpalmitic acid2-methyl-hexadecanoic acidHexadecanoic acid, 2-methyl-alpha-methylpalmitic acidEINECS 248-262-7alpha-methylhexadecanoic acid2-METHYLHEXADECANOICACIDAXPAUZGVNGEWJD-UHFFFAOYSA-
Molecular Weight
270.260284.270
Molecular Weight
284.48
Molecular Formula
C17H34O2C18H36O2
Molecular Formula
C18H36O2
Molecular Formula
C17H34O2C18H36O2
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.0100.012
Quantitative Estimate Of Drug Likeness（Qed）
0.2940.405