ITCMDBv1
IngredientID 18742

Ethylpalmitate

C18H36O2

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Herb: 12Ingredient: 1Target: 2Links: 14
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
18742
Core Entity Id
24010
Source Entity Count
1
Preferred Name
Ethylpalmitate
Name En
Pubchem Id
12366
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(=O)OC([H])([H])C([H])([H])[H ]
Molecular Formula
C18H36O2
Molecular Weight
284.4840
Inchikey
XIRNKXNNONJFQO-UHFFFAOYSA-N
Inchi
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCC
Cas Id
628-97-7
Ob Score
18.9867
Mol Logp
6.0308
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
15
Drug Likeness
0.2710
Polar Surface Area
26.0000
Molecular Volume
230.0000
Alogp
7.0000

Names

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

Name
Ethylpalmitate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethylpalmitate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ethylpalmitate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethylpalmitate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chuanxiong (WaIIich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
628-97-7
Role
alias
Source
HERB_v2
Preferred
No
Name
628-97-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ETHYL PALMITATE
Role
alias
Source
HERB_v2
Preferred
No
Name
ETHYL PALMITATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl cetylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl cetylate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl n-hexadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl n-hexadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl palmitate (natural)
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl palmitate (natural)
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2451
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 2451
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanoic acid, ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmitic acid ethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmitic acid ethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
白前;川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii;CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8);1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal;blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

川芎CHUAN XIONGChuanxiong (WaIIich Ligusticum)628-97-7ETHYL PALMITATEEthyl cetylateEthyl hexadecanoateEthyl n-hexadecanoateEthyl palmitate (natural)FEMA No. 2451Hexadecanoic acid, ethyl esterPalmitic acid ethyl ester白前;川芎Cynanchum stauntoniiCynanchum stauntonii;CHUAN XIONG9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8);1.活血止痛药(7-7)cold-phlegm resolving and warming medicinal;blood-activating analgesic medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
628-97-7
Herb
HBIN025965
Npass
NPC236579
Tcmid
2379023863354493741840504405057468
Tcmsp
MOL000971
Sym Map
SMIT03457SMIT15337SMIT18439
Tcm Id
4481
Pub Chem
12366
Tcmbank
TCMBANKIN055935TCMBANKIN057816
Itcmdb Generated
ITX-INGREDIENT-A2289461156CITX-INGREDIENT-92BE2E715154

Attributes

Merged source attributes and domain-specific metadata.

Alog P
7
In Ch I
InChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
Mol Wt
284.484
Cas Id
628-97-7
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(=O)OC([H])([H])C([H])([H])[H ]
37 Flag
37
C Count
18
Mol Log P
6.030800000000006
N Count
0
O Count
2
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
XIRNKXNNONJFQO-UHFFFAOYSA-N
Ob Score
18.9867223718.987
Suppress
1
Tcm Name
川芎
Tcm Name2
CHUAN XIONG
Mol2 Path
/TCM_database/2003_3d_all/2948.mol2
Reference
2, 6, 638
Num Hdonors
0
Tcm Name En
Chuanxiong (WaIIich Ligusticum)
Level1 Name
9.化痰止咳平喘药(34-34);8.活血化瘀药(33-33)
Level2 Name
1.温化寒痰药(8-8);1.活血止痛药(7-7)
Num H Donors
0
Drug Likeness
0.271
Num Hacceptors
2
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal;blood-activating analgesic medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OCC
Molecule Weight
284.54
Num H Acceptors
2
Canonical Smiles
CCCCCCCCCCCCCCCC(=O)OCC
Herb Alias Names
ETHYL PALMITATEEthyl hexadecanoate628-97-7Palmitic acid ethyl esterHexadecanoic acid, ethyl esterPalmitic acid, ethyl esterEthyl cetylateEthyl n-hexadecanoateFEMA No. 2451Ethyl palmitate (natural)
Molecular Volume
230
Molecular Weight
284
Molecule Formula
C18H36O2
Molecular Formula
C18H36O2
Molecular Formula
C18H36O2
Num Rotatable Bonds
15
Link Ingredient Id
3457.0
Num Rotatable Bonds
16
Molecular Polar Surface Area
26