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
- 6214
- Core Entity Id
- 10088
- Source Entity Count
- 1
- Preferred Name
- 4-methyl heptadecanoic acid
- Name En
- Pubchem Id
- 5319673
- Smiles Canonical
- CCCCCCCCCCCCCC(C)CCC(=O)O
- Molecular Formula
- C18H36O2
- Molecular Weight
- 284.4840
- Inchikey
- YJSYQGRKJYFNIE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
- Isomeric Smiles
- CCCCCCCCCCCCCC(C)CCC(=O)O
- Cas Id
- 53696-26-7
- Ob Score
- 22.1890
- Mol Logp
- 6.1884
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.3640
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-Methyl Heptadecanoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-Methyl heptadecanoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-methyl heptadecanoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methyl heptadecanoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-methyl heptadecanoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-methylheptadecanoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
53696-26-7
Role
alias
Source
HERB_v2
Preferred
No
Name
53696-26-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00415756
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00415756
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecanoic acid, 4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecanoic acid, 4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-methylheptadecanoicacid53696-26-7DTXSID00415756Heptadecanoic acid, 4-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
53696-26-7
Herb
HBIN010701
Npass
NPC38068
Tcmid
1447331630
Tcmsp
MOL004117
Sym Map
SMIT01088
Pub Chem
5319673
Tcmbank
TCMBANKIN027918
Etcm Ingredient
4-Methyl heptadecanoic acid
Itcmdb Generated
ITX-INGREDIENT-4907D995D250
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17(2)15-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
Mol Wt
284.4839999999999
Cas Id
53696-26-7
Smiles
CCCCCCCCCCCCCC(C)CCC(=O)O
Mol Log P
6.188400000000006
Version
v1,v2
In Ch Ikey
YJSYQGRKJYFNIE-UHFFFAOYSA-N
Ob Score
22.18922.1891159722.189116
Suppress
0
Num Hdonors
1
Drug Likeness
0.364
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCC(C)CCC(=O)O
Molecule Weight
284.54
Canonical Smiles
CCCCCCCCCCCCCC(C)CCC(=O)O
Herb Alias Names
Heptadecanoic acid, 4-methyl-53696-26-7DTXSID00415756
Molecular Weight
284.270
Molecular Weight
284.48
Molecule Formula
C18H36O2
Molecular Formula
C18H36O2
Molecular Formula
C18H36O2
Molecular Formula
C18H36O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.021
Quantitative Estimate Of Drug Likeness（Qed）
0.364