Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18716
- Core Entity Id
- 23981
- Source Entity Count
- 1
- Preferred Name
- Ethyl margarate
- Name En
- Pubchem Id
- 137705627
- Smiles Canonical
- 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])[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])C( [H])([H])[H]
- Molecular Formula
- C19H38O2
- Molecular Weight
- 298.5110
- Inchikey
- KNXMUFRWYNVISA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC(=O)OCC
- Cas Id
- Ob Score
- 18.3088
- Mol Logp
- 6.4209
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Heptadecanoate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Margarate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ETHYL MARGARATE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl Heptadecanoate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl Margarate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl heptadecanoate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl heptadecanoate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ethyl heptadecanoate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl heptadecanoate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ethyl margarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethyl margarate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(Wallich Ligusticum);Chuanxiong (WaIIich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14010-23-2
Role
alias
Source
HERB_v2
Preferred
No
Name
14010-23-2
Role
alias
Source
TCMBank
Preferred
No
Name
14010-23-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10161232
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10161232
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 237-822-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 237-822-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 237-822-6
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYL MARGARATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL MARGARATE
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl heptadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl heptadecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl heptadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl n-heptadecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl n-heptadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl n-heptadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptadecanoic Acid Ethyl Ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptadecanoic acid, ethyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Heptadecanoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00026658
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00026658
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 137831
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 137831
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC137831
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Ethyl Heptadecanoate川芎CHUAN XIONG(Wallich Ligusticum);Chuanxiong (WaIIich Ligusticum)14010-23-2DTXSID10161232EINECS 237-822-6Ethyl n-heptadecanoateHeptadecanoic Acid Ethyl EsterHeptadecanoic acid, ethyl esterMFCD00026658NSC 137831NSC137831
Cross References
Trusted external identifiers retained for this final record.
Cas
14010-23-2
Herb
HBIN025923HBIN025947
Npass
NPC53352
Tcmid
303487443
Tcmsp
MOL001493
Sym Map
SMIT03898SMIT23862
Pub Chem
13770562726397
Tcmbank
TCMBANKIN009422TCMBANKIN020376TCMBANKIN053367
Etcm Ingredient
Ethyl heptadecanoate
Itcmdb Generated
ITX-INGREDIENT-007DA7A94A2BITX-INGREDIENT-10B7E18349FCITX-INGREDIENT-AB87D1A75227
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H38O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-4-2/h3-18H2,1-2H3
Mol Wt
298.511
Smiles
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])[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])C(
[H])([H])[H]CCCCCCCCCCCCCCCC(CC)C(=O)[O-]CCCCCCCCCCCCCCCCC(=O)OCC
Mol Log P
6.420900000000007
Version
v1,v2v2
In Ch Ikey
KNXMUFRWYNVISA-UHFFFAOYSA-N
Ob Score
18.30880518.3088050318.309
Suppress
0
Tcm Name
川芎
Tcm Name2
CHUAN XIONG
Mol2 Path
/TCM_database/2003_3d_all/2933.mol2
Reference
2
Num Hdonors
0
Tcm Name En
(Wallich Ligusticum);Chuanxiong (WaIIich Ligusticum)
Drug Likeness
0.243
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCC(=O)OCC
Molecule Weight
298.57
Canonical Smiles
CCCCCCCCCCCCCCCCC(=O)OCC
Herb Alias Names
14010-23-2ETHYL MARGARATEHeptadecanoic acid, ethyl esterEthyl n-heptadecanoateEINECS 237-822-6Heptadecanoic Acid Ethyl EsterDTXSID10161232NSC 137831MFCD00026658
Molecular Weight
298.290
Molecular Weight
297.5 g/mol298.5
Molecular Formula
C19H38O2
Molecular Formula
C19H37O2-C19H38O2
Molecular Formula
C19H38O2
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.243