Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24222
- Core Entity Id
- 30109
- Source Entity Count
- 1
- Preferred Name
- Lauryl stearate
- Name En
- Pubchem Id
- 79186
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
- Molecular Formula
- C30H60O2
- Molecular Weight
- 452.8080
- Inchikey
- JRTVEUGOGWTHTR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h3-29H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
- Cas Id
- 68412-12-4
- Ob Score
- 13.9170
- Mol Logp
- 10.7120
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 27
- Drug Likeness
- 0.0910
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lauryl Stearate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lauryl Stearate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lauryl stearate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lauryl stearate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lauryl stearate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lauryl stearate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5303-25-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5303-25-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
68412-12-4
Role
alias
Source
TCMBank
Preferred
No
Name
8M9A08VM57
Role
alias
Source
itcmdb_public
Preferred
No
Name
8M9A08VM57
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-31619
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecyl octadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecyl octadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecyl stearate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecyl stearate
Role
alias
Source
TCMBank
Preferred
No
Name
Dodecyl stearate
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 226-150-9
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 270-167-4
Role
alias
Source
TCMBank
Preferred
No
Name
Octadecanoic acid, C12-14-alkyl esters
Role
alias
Source
TCMBank
Preferred
No
Name
Octadecanoic acid, dodecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecanoic acid, dodecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearic acid N-dodecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearic acid N-dodecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearic acid, dodecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearic acid, dodecyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Stearic acid, dodecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8M9A08VM57
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8M9A08VM57
Role
alias
Source
itcmdb_public
Preferred
No
Name
dodecanyl octadecanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
dodecanyl octadecanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
dodecyl octadecanoate
Role
alias
Source
TCMBank
Preferred
No
Name
octadecanoic acid dodecyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
stearic acid lauryl ester
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5303-25-368412-12-48M9A08VM57AI3-31619Dodecyl octadecanoateDodecyl stearateEINECS 226-150-9EINECS 270-167-4Octadecanoic acid, C12-14-alkyl estersOctadecanoic acid, dodecyl esterStearic acid N-dodecyl esterStearic acid, dodecyl esterUNII-8M9A08VM57dodecanyl octadecanoateoctadecanoic acid dodecyl esterstearic acid lauryl ester
Cross References
Trusted external identifiers retained for this final record.
Cas
68412-12-4
Herb
HBIN032770
Tcmsp
MOL007874
Sym Map
SMIT09231
Pub Chem
79186
Tcmbank
TCMBANKIN029001
Etcm Ingredient
Lauryl stearate
Itcmdb Generated
ITX-INGREDIENT-76BA9C0273FB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C30H60O2/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-30(31)32-29-27-25-23-21-14-12-10-8-6-4-2/h3-29H2,1-2H3
Mol Wt
452.8080000000004
Cas Id
68412-12-4
Smiles
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
Mol Log P
10.71199999999999
Version
v1,v2
In Ch Ikey
JRTVEUGOGWTHTR-UHFFFAOYSA-N
Ob Score
13.91713.9171413.91714013
Suppress
0
Num Hdonors
0
Drug Likeness
0.091
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
Molecule Weight
452.9
Canonical Smiles
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC
Herb Alias Names
Dodecyl stearate5303-25-3Dodecyl octadecanoateOctadecanoic acid, dodecyl esterStearic acid N-dodecyl esterStearic acid, dodecyl esterdodecanyl octadecanoateUNII-8M9A08VM578M9A08VM57
Molecular Weight
452.460
Molecular Weight
452.8 g/mol
Molecular Formula
C30H60O2
Molecular Formula
C30H60O2
Molecular Formula
C30H60O2
Num Rotatable Bonds
27
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.091